format-version: 1.2 data-version: releases/2024-03-29 subsetdef: 1_STAR "" subsetdef: 2_STAR "" subsetdef: 3_STAR "" subsetdef: attribute_slim "" subsetdef: common_anatomy "" subsetdef: EnvO-Lite-GSC "" subsetdef: goslim_agr "" subsetdef: goslim_candida "" subsetdef: goslim_chembl "" subsetdef: goslim_drosophila "" subsetdef: goslim_flybase_ribbon "" subsetdef: goslim_generic "" subsetdef: goslim_metagenomics "" subsetdef: goslim_mouse "" subsetdef: goslim_pir "" subsetdef: goslim_plant "" subsetdef: goslim_pombe "" subsetdef: goslim_yeast "" subsetdef: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension "" subsetdef: http://purl.obolibrary.org/obo/valid_for_go_gp2term "" subsetdef: http://purl.obolibrary.org/obo/valid_for_go_ontology "" subsetdef: http://purl.obolibrary.org/obo/valid_for_gocam "" subsetdef: prokaryote_subset "" subsetdef: relational_slim "" subsetdef: ro-eco "" subsetdef: RO:0002259 "" subsetdef: scalar_slim "" subsetdef: upper_level "" ontology: cdno property_value: dc-description "None" xsd:string property_value: dc-title "Compositional Dietary Nutrition Ontology" xsd:string property_value: dcterms-license https://creativecommons.org/licenses/unspecified [Term] id: BFO:0000023 name: role def: "A realizable entity the manifestation of which brings about some result or end that is not essential to a continuant in virtue of the kind of thing that it is but that can be served or participated in by that kind of continuant in some kinds of natural, social or institutional contexts." [] [Term] id: BFO:0000040 name: material entity def: "An independent continuant that is spatially extended whose identity is independent of that of other entities and can be maintained through time." [] [Term] id: CDNO:0000001 name: dietary chemical component def: "A material entity that is ingested and contributes to survival, growth and development" [] is_a: BFO:0000040 ! material entity [Term] id: CDNO:0000002 name: dry plant matter def: "Material which remains after the removal of water from plant matter." [] synonym: "dry matter" EXACT [] is_a: CDNO:0000001 ! dietary chemical component [Term] id: CDNO:0000003 name: available carbohydrate def: "Carbohydrates that are absorbed in the small intestine and provide carbohydrate for metabolism in monogastric animals." [https://openlibrary-repo.ecampusontario.ca/jspui/handle/123456789/830, https://www.nature.com/articles/1602937] synonym: "digestible carbohydrate" EXACT [] is_a: CHEBI:16646 ! carbohydrate [Term] id: CDNO:0000004 name: free sugar def: "Available carbohydrate in monosaccharide and disaccharide form" [https://doi.org/10.3390/nu8090582] is_a: CDNO:0000003 ! available carbohydrate [Term] id: CDNO:0000005 name: dietary fibre def: "A carbohydrate that resists enzymatic digestion in the digestive systems of humans and other monogastric species." [https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3614039/] is_a: CHEBI:16646 ! carbohydrate [Term] id: CDNO:0000006 name: soluble dietary fibre def: "Dietary fibre which dissolves in water and is primarily fermented in the colon of monogastric animals by gut bacteria" [http://dx.doi.org/10.20431/2454-6224.0310004, https://doi.org/10.4141/A05-049] is_a: CDNO:0000005 ! dietary fibre [Term] id: CDNO:0000007 name: resistant starch def: "A portion of starch that cannot be digested by amylases in the small intestine" [https://academic.oup.com/advances/article/4/6/587/4595564, https://pubmed.ncbi.nlm.nih.gov/2998174/] is_a: CDNO:0000006 ! soluble dietary fibre [Term] id: CDNO:0000008 name: insoluble dietary fibre def: "Dietary fibre which does not dissolve in water and is inert to digestive enzymes in the upper gastrointestinal tract of monogastric animals." [https://en.wikipedia.org/wiki/Dietary_fiber#cite_note-Oregon-3] is_a: CDNO:0000005 ! dietary fibre [Term] id: CDNO:0000009 name: seed storage protein def: "A protein that accumulates in developing seeds or grains." [https://doi.org/10.1016/B978-0-12-374984-0.01378-4] is_a: CHEBI:36080 ! protein [Term] id: CDNO:0000011 name: macro element def: "A mineral nutrient that represents a major proportion of the minerals required in the diet" [] synonym: "macromineral" EXACT [] is_a: CHEBI:167164 ! mineral nutrient [Term] id: CDNO:0000012 name: trace element def: "Mineral nutrient that is present in a very low concentration within the diet" [] synonym: "micromineral" EXACT [] is_a: CHEBI:167164 ! mineral nutrient [Term] id: CDNO:0000013 name: plant secondary metabolite def: "A plant metabolite that is not essential for growth or division of plant cells." [] synonym: "secondary metabolite" EXACT [] is_a: CDNO:0000001 ! dietary chemical component [Term] id: CDNO:0000014 name: vitamin (molecular entity) def: "An organic molecule that has a vitamin(role)" [] comment: This term can be assigned to CHEBI or any other ontology that claims it is_a: CDNO:0000001 ! dietary chemical component [Term] id: CDNO:0000015 name: dietary calcium def: "Calcium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1080/07315724.2000.10718083] is_a: CDNO:0000011 ! macro element [Term] id: CDNO:0000016 name: dietary chlorine def: "Chlorine ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1161/01.HYP.17.1_Suppl.I158] is_a: CDNO:0000011 ! macro element [Term] id: CDNO:0000017 name: dietary magnesium def: "Magnesium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1093/jn/133.9.2879] is_a: CDNO:0000011 ! macro element [Term] id: CDNO:0000018 name: dietary phosphorus def: "Phosphorus ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1681/ASN.2008101106] is_a: CDNO:0000011 ! macro element [Term] id: CDNO:0000019 name: dietary potassium def: "Potassium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [] is_a: CDNO:0000011 ! macro element [Term] id: CDNO:0000020 name: dietary sodium def: "Sodium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [] is_a: CDNO:0000011 ! macro element [Term] id: CDNO:0000021 name: dietary sulfur def: "Sulfur ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1186/1743-7075-4-24\,%20https\://doi.org/10.1016/j.nut.2010.01.014] is_a: CDNO:0000011 ! macro element [Term] id: CDNO:0000022 name: dietary chromium def: "Chromium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1016/0048-9697(89)90196-4\,%20https\://doi.org/10.1007/BF02784595] is_a: CDNO:0000012 ! trace element [Term] id: CDNO:0000023 name: dietary copper def: "Copper ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1093/ajcn/49.5.870] is_a: CDNO:0000012 ! trace element [Term] id: CDNO:0000024 name: dietary fluorine def: "Fluorine ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1093/ajcn/12.6.455] is_a: CDNO:0000012 ! trace element [Term] id: CDNO:0000025 name: dietary iodine def: "Iodine ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1079/PHN2003554] is_a: CDNO:0000012 ! trace element [Term] id: CDNO:0000026 name: dietary iron def: "Iron ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [] is_a: CDNO:0000012 ! trace element [Term] id: CDNO:0000027 name: dietary manganese def: "Manganese ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1096/fj.201902396R] is_a: CDNO:0000012 ! trace element [Term] id: CDNO:0000028 name: dietary molybdenum def: "Molybdenum ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1016/j.jnutbio.2003.10.003] is_a: CDNO:0000012 ! trace element [Term] id: CDNO:0000029 name: dietary selenium def: "Selenium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.3390/nu7031494] is_a: CDNO:0000012 ! trace element [Term] id: CDNO:0000030 name: dietary zinc def: "Zinc ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [] is_a: CDNO:0000012 ! trace element [Term] id: CDNO:0000031 name: gum def: "A complex carbohydrate with various rheological properties that result in viscoelastic behavior" [https://doi.org/10.4013/4964] is_a: CHEBI:18154 ! polysaccharide [Term] id: CDNO:0100001 name: amylopectin derived from starch def: "Amylopectin which is derived from starch." [] is_a: CHEBI:28057 ! amylopectin intersection_of: CHEBI:28057 ! amylopectin intersection_of: RO:0001000 CHEBI:28017 ! derives from starch relationship: RO:0001000 CHEBI:28017 ! derives from starch [Term] id: CDNO:0100002 name: amylose derived from starch def: "Amylose which is derived from starch." [] is_a: CHEBI:28102 ! amylose intersection_of: CHEBI:28102 ! amylose intersection_of: RO:0001000 CHEBI:28017 ! derives from starch relationship: RO:0001000 CHEBI:28017 ! derives from starch [Term] id: CDNO:0100003 name: galacturonan derived from pectin def: "Galacturonan which is derived from pectin." [] is_a: CHEBI:24174 ! galacturonan intersection_of: CHEBI:24174 ! galacturonan intersection_of: RO:0001000 CHEBI:17309 ! derives from pectin relationship: RO:0001000 CHEBI:17309 ! derives from pectin [Term] id: CDNO:0100004 name: rhamnogalacturonan derived from pectin def: "Rhamnogalacturonan which is derived from pectin." [] is_a: CDNO:0100003 ! galacturonan derived from pectin is_a: CHEBI:26543 ! rhamnogalacturonan intersection_of: CHEBI:26543 ! rhamnogalacturonan intersection_of: RO:0001000 CHEBI:17309 ! derives from pectin [Term] id: CDNO:0100005 name: mannan derived from hemicellulose def: "Mannan which is derived from hemicellulose." [] is_a: CHEBI:28808 ! mannan intersection_of: CHEBI:28808 ! mannan intersection_of: RO:0001000 CHEBI:61266 ! derives from hemicellulose relationship: RO:0001000 CHEBI:61266 ! derives from hemicellulose [Term] id: CDNO:0100006 name: xylan derived from hemicellulose def: "Xylan which is derived from hemicellulose." [] is_a: CHEBI:37166 ! xylan intersection_of: CHEBI:37166 ! xylan intersection_of: RO:0001000 CHEBI:61266 ! derives from hemicellulose relationship: RO:0001000 CHEBI:61266 ! derives from hemicellulose [Term] id: CDNO:0100007 name: xyloglucan derived from hemicellulose def: "Xyloglucan which is derived from hemicellulose." [] is_a: CHEBI:18233 ! xyloglucan intersection_of: CHEBI:18233 ! xyloglucan intersection_of: RO:0001000 CHEBI:61266 ! derives from hemicellulose relationship: RO:0001000 CHEBI:61266 ! derives from hemicellulose [Term] id: CDNO:0100008 name: glucomannan derived from hemicellulose def: "Glucomannan which is derived from hemicellulose." [] is_a: CHEBI:17020 ! glucomannan intersection_of: CHEBI:17020 ! glucomannan intersection_of: RO:0001000 CHEBI:61266 ! derives from hemicellulose relationship: RO:0001000 CHEBI:61266 ! derives from hemicellulose [Term] id: CDNO:0100009 name: arabinoxylan derived from hemicellulose def: "Arabinoxylan which is derived from hemicellulose." [] is_a: CHEBI:28427 ! arabinoxylan intersection_of: CHEBI:28427 ! arabinoxylan intersection_of: RO:0001000 CHEBI:61266 ! derives from hemicellulose relationship: RO:0001000 CHEBI:61266 ! derives from hemicellulose [Term] id: CDNO:0100010 name: fructan derived from hemicellulose def: "Fructan which is derived from hemicellulose." [] is_a: CHEBI:28796 ! fructan intersection_of: CHEBI:28796 ! fructan intersection_of: RO:0001000 CHEBI:61266 ! derives from hemicellulose relationship: RO:0001000 CHEBI:61266 ! derives from hemicellulose [Term] id: CDNO:0100011 name: arabinan derived from hemicellulose def: "Arabinan which is derived from hemicellulose." [] is_a: CHEBI:22590 ! arabinan intersection_of: CHEBI:22590 ! arabinan intersection_of: RO:0001000 CHEBI:61266 ! derives from hemicellulose relationship: RO:0001000 CHEBI:61266 ! derives from hemicellulose [Term] id: CDNO:0100012 name: galactomannan derived from hemicellulose def: "Galactomannan which is derived from hemicellulose." [] is_a: CHEBI:27680 ! galactomannan intersection_of: CHEBI:27680 ! galactomannan intersection_of: RO:0001000 CHEBI:61266 ! derives from hemicellulose relationship: RO:0001000 CHEBI:61266 ! derives from hemicellulose [Term] id: CDNO:0100013 name: galactan derived from hemicellulose def: "Galactan which is derived from hemicellulose." [] is_a: CHEBI:37165 ! galactan intersection_of: CHEBI:37165 ! galactan intersection_of: RO:0001000 CHEBI:61266 ! derives from hemicellulose relationship: RO:0001000 CHEBI:61266 ! derives from hemicellulose [Term] id: CDNO:0100014 name: glucose derived from amylopectin derived from starch def: "Glucose which is derived from amylopectin derived from starch." [] is_a: CHEBI:17234 ! glucose intersection_of: CHEBI:17234 ! glucose intersection_of: RO:0001000 CDNO:0100001 ! derives from amylopectin derived from starch relationship: RO:0001000 CDNO:0100001 ! derives from amylopectin derived from starch [Term] id: CDNO:0100015 name: glucose derived from amylose derived from starch def: "Glucose which is derived from amylose derived from starch." [] is_a: CHEBI:17234 ! glucose intersection_of: CHEBI:17234 ! glucose intersection_of: RO:0001000 CDNO:0100002 ! derives from amylose derived from starch relationship: RO:0001000 CDNO:0100002 ! derives from amylose derived from starch [Term] id: CDNO:0100016 name: glucose derived from sucrose def: "Glucose which is derived from sucrose." [] is_a: CHEBI:17234 ! glucose intersection_of: CHEBI:17234 ! glucose intersection_of: RO:0001000 CHEBI:17992 ! derives from sucrose relationship: RO:0001000 CHEBI:17992 ! derives from sucrose [Term] id: CDNO:0100017 name: fructose derived from sucrose def: "Fructose which is derived from sucrose." [] is_a: CHEBI:28757 ! fructose intersection_of: CHEBI:28757 ! fructose intersection_of: RO:0001000 CHEBI:17992 ! derives from sucrose relationship: RO:0001000 CHEBI:17992 ! derives from sucrose [Term] id: CDNO:0100018 name: glucose derived from maltose def: "Glucose which is derived from maltose." [] is_a: CHEBI:17234 ! glucose intersection_of: CHEBI:17234 ! glucose intersection_of: RO:0001000 CHEBI:17306 ! derives from maltose relationship: RO:0001000 CHEBI:17306 ! derives from maltose [Term] id: CDNO:0100019 name: galacturonic acid derived from galacturonan derived from pectin def: "Galacturonic acid which is derived from galacturonan derived from pectin." [] is_a: CHEBI:33830 ! galacturonic acid intersection_of: CHEBI:33830 ! galacturonic acid intersection_of: RO:0001000 CDNO:0100003 ! derives from galacturonan derived from pectin relationship: RO:0001000 CDNO:0100003 ! derives from galacturonan derived from pectin [Term] id: CDNO:0100020 name: rhamnose derived from rhamnogalacturonan derived from pectin def: "Rhamnose which is derived from rhamnogalacturonan derived from pectin." [] is_a: CHEBI:26546 ! rhamnose intersection_of: CHEBI:26546 ! rhamnose intersection_of: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin relationship: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin [Term] id: CDNO:0100021 name: D-apiose derived from rhamnogalacturonan derived from pectin def: "D-apiose which is derived from rhamnogalacturonan derived from pectin." [] is_a: CHEBI:16689 ! D-apiose intersection_of: CHEBI:16689 ! D-apiose intersection_of: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin relationship: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin [Term] id: CDNO:0100022 name: galacturonic acid derived from rhamnogalacturonan derived from pectin def: "Galacturonic acid which is derived from rhamnogalacturonan derived from pectin." [] is_a: CDNO:0100019 ! galacturonic acid derived from galacturonan derived from pectin intersection_of: CHEBI:33830 ! galacturonic acid intersection_of: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin relationship: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin [Term] id: CDNO:0100023 name: fucose derived from rhamnogalacturonan derived from pectin def: "Fucose which is derived from rhamnogalacturonan derived from pectin." [] is_a: CHEBI:33984 ! fucose intersection_of: CHEBI:33984 ! fucose intersection_of: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin relationship: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin [Term] id: CDNO:0100024 name: xylose derived from rhamnogalacturonan derived from pectin def: "Xylose which is derived from rhamnogalacturonan derived from pectin." [] is_a: CHEBI:18222 ! xylose intersection_of: CHEBI:18222 ! xylose intersection_of: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin relationship: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin [Term] id: CDNO:0100025 name: arabinose derived from rhamnogalacturonan derived from pectin def: "Arabinose which is derived from rhamnogalacturonan derived from pectin." [] is_a: CHEBI:22599 ! arabinose intersection_of: CHEBI:22599 ! arabinose intersection_of: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin relationship: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin [Term] id: CDNO:0100026 name: galactose derived from rhamnogalacturonan derived from pectin def: "Galactose which is derived from rhamnogalacturonan derived from pectin." [] is_a: CHEBI:28260 ! galactose intersection_of: CHEBI:28260 ! galactose intersection_of: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin relationship: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin [Term] id: CDNO:0100027 name: raffinose derived from raffinose family oligosaccharide def: "Raffinose which is derived from raffinose family oligosaccharide." [] is_a: CHEBI:16634 ! raffinose intersection_of: CHEBI:16634 ! raffinose intersection_of: RO:0001000 CHEBI:74961 ! derives from raffinose family oligosaccharide relationship: RO:0001000 CHEBI:74961 ! derives from raffinose family oligosaccharide [Term] id: CDNO:0100028 name: galactose derived from raffinose derived from raffinose family oligosaccharide def: "Galactose which is derived from raffinose derived from raffinose family oligosaccharide." [] is_a: CHEBI:28260 ! galactose intersection_of: CHEBI:28260 ! galactose intersection_of: RO:0001000 CDNO:0100027 ! derives from raffinose derived from raffinose family oligosaccharide relationship: RO:0001000 CDNO:0100027 ! derives from raffinose derived from raffinose family oligosaccharide [Term] id: CDNO:0100029 name: glucose derived from raffinose derived from raffinose family oligosaccharide def: "Glucose which is derived from raffinose derived from raffinose family oligosaccharide." [] is_a: CHEBI:17234 ! glucose intersection_of: CHEBI:17234 ! glucose intersection_of: RO:0001000 CDNO:0100027 ! derives from raffinose derived from raffinose family oligosaccharide relationship: RO:0001000 CDNO:0100027 ! derives from raffinose derived from raffinose family oligosaccharide [Term] id: CDNO:0100030 name: fructose derived from raffinose derived from raffinose family oligosaccharide def: "Fructose which is derived from raffinose derived from raffinose family oligosaccharide." [] is_a: CHEBI:28757 ! fructose intersection_of: CHEBI:28757 ! fructose intersection_of: RO:0001000 CDNO:0100027 ! derives from raffinose derived from raffinose family oligosaccharide relationship: RO:0001000 CDNO:0100027 ! derives from raffinose derived from raffinose family oligosaccharide [Term] id: CDNO:0100031 name: stachyose derived from raffinose family oligosaccharide def: "Stachyose which is derived from raffinose family oligosaccharide." [] is_a: CHEBI:17164 ! stachyose intersection_of: CHEBI:17164 ! stachyose intersection_of: RO:0001000 CHEBI:74961 ! derives from raffinose family oligosaccharide relationship: RO:0001000 CHEBI:74961 ! derives from raffinose family oligosaccharide [Term] id: CDNO:0100032 name: galactose derived from stachyose derived from raffinose family oligosaccharide def: "Galactose which is derived from stachyose derived from raffinose family oligosaccharide." [] is_a: CHEBI:28260 ! galactose intersection_of: CHEBI:28260 ! galactose intersection_of: RO:0001000 CDNO:0100031 ! derives from stachyose derived from raffinose family oligosaccharide relationship: RO:0001000 CDNO:0100031 ! derives from stachyose derived from raffinose family oligosaccharide [Term] id: CDNO:0100033 name: glucose derived from stachyose derived from raffinose family oligosaccharidee def: "Glucose which is derived from stachyose derived from raffinose family oligosaccharide." [] is_a: CHEBI:17234 ! glucose intersection_of: CHEBI:17234 ! glucose intersection_of: RO:0001000 CDNO:0100031 ! derives from stachyose derived from raffinose family oligosaccharide relationship: RO:0001000 CDNO:0100031 ! derives from stachyose derived from raffinose family oligosaccharide [Term] id: CDNO:0100034 name: fructose derived from stachyose derived from raffinose family oligosaccharide def: "Fructose which is derived from stachyose derived from raffinose family oligosaccharide." [] is_a: CHEBI:28757 ! fructose intersection_of: CHEBI:28757 ! fructose intersection_of: RO:0001000 CDNO:0100031 ! derives from stachyose derived from raffinose family oligosaccharide relationship: RO:0001000 CDNO:0100031 ! derives from stachyose derived from raffinose family oligosaccharide [Term] id: CDNO:0100035 name: verbascose derived from raffinose family oligosaccharide def: "Verbascose which is derived from raffinose family oligosaccharide." [] is_a: CHEBI:28586 ! verbascose intersection_of: CHEBI:28586 ! verbascose intersection_of: RO:0001000 CHEBI:74961 ! derives from raffinose family oligosaccharide relationship: RO:0001000 CHEBI:74961 ! derives from raffinose family oligosaccharide [Term] id: CDNO:0100036 name: galactose derived from verbascose derived from raffinose family oligosaccharide def: "Galactose which is derived from verbascose derived from raffinose family oligosaccharide." [] is_a: CHEBI:28260 ! galactose intersection_of: CHEBI:28260 ! galactose intersection_of: RO:0001000 CDNO:0100035 ! derives from verbascose derived from raffinose family oligosaccharide relationship: RO:0001000 CDNO:0100035 ! derives from verbascose derived from raffinose family oligosaccharide [Term] id: CDNO:0100037 name: glucose derived from verbascose derived from raffinose family oligosaccharide def: "Glucose which is derived from verbascose derived from raffinose family oligosaccharide." [] is_a: CHEBI:17234 ! glucose intersection_of: CHEBI:17234 ! glucose intersection_of: RO:0001000 CDNO:0100035 ! derives from verbascose derived from raffinose family oligosaccharide relationship: RO:0001000 CDNO:0100035 ! derives from verbascose derived from raffinose family oligosaccharide [Term] id: CDNO:0100038 name: fructose derived from verbascose derived from raffinose family oligosaccharide def: "Fructose which is derived from verbascose derived from raffinose family oligosaccharide." [] is_a: CHEBI:28757 ! fructose intersection_of: CHEBI:28757 ! fructose intersection_of: RO:0001000 CDNO:0100035 ! derives from verbascose derived from raffinose family oligosaccharide relationship: RO:0001000 CDNO:0100035 ! derives from verbascose derived from raffinose family oligosaccharide [Term] id: CDNO:0100039 name: glucose derived from amorphous cellulose def: "Glucose which is derived from amorphous cellulose." [] is_a: CHEBI:17234 ! glucose intersection_of: CHEBI:17234 ! glucose intersection_of: RO:0001000 CHEBI:62967 ! derives from amorphous cellulose relationship: RO:0001000 CHEBI:62967 ! derives from amorphous cellulose [Term] id: CDNO:0100040 name: mannose derived from mannan derived from hemicellulose def: "Mannose which is derived from mannan derived from hemicellulose." [] is_a: CHEBI:37684 ! mannose intersection_of: CHEBI:37684 ! mannose intersection_of: RO:0001000 CDNO:0100005 ! derives from mannan derived from hemicellulose relationship: RO:0001000 CDNO:0100005 ! derives from mannan derived from hemicellulose [Term] id: CDNO:0100041 name: glucose derived from xylan derived from hemicellulose def: "Glucose which is derived from xylan derived from hemicellulose." [] is_a: CHEBI:17234 ! glucose intersection_of: CHEBI:17234 ! glucose intersection_of: RO:0001000 CDNO:0100006 ! derives from xylan derived from hemicellulose relationship: RO:0001000 CDNO:0100006 ! derives from xylan derived from hemicellulose [Term] id: CDNO:0100042 name: xylose derived from xylan derived from hemicellulose def: "Xylose which is derived from xylan derived from hemicellulose." [] is_a: CHEBI:18222 ! xylose intersection_of: CHEBI:18222 ! xylose intersection_of: RO:0001000 CDNO:0100006 ! derives from xylan derived from hemicellulose relationship: RO:0001000 CDNO:0100006 ! derives from xylan derived from hemicellulose [Term] id: CDNO:0100043 name: glucose derived from xyloglucan derived from hemicellulose def: "Glucose which is derived from xyloglucan derived from hemicellulose." [] is_a: CHEBI:17234 ! glucose intersection_of: CHEBI:17234 ! glucose intersection_of: RO:0001000 CDNO:0100007 ! derives from xyloglucan derived from hemicellulose relationship: RO:0001000 CDNO:0100007 ! derives from xyloglucan derived from hemicellulose [Term] id: CDNO:0100044 name: xylose derived from xyloglucan derived from hemicellulose def: "Xylose which is derived from xyloglucan derived from hemicellulose." [] is_a: CHEBI:18222 ! xylose intersection_of: CHEBI:18222 ! xylose intersection_of: RO:0001000 CDNO:0100007 ! derives from xyloglucan derived from hemicellulose relationship: RO:0001000 CDNO:0100007 ! derives from xyloglucan derived from hemicellulose [Term] id: CDNO:0100045 name: glucose derived from glucomannan derived from hemicellulose def: "Glucose which is derived from glucomannan derived from hemicellulose." [] is_a: CHEBI:17234 ! glucose intersection_of: CHEBI:17234 ! glucose intersection_of: RO:0001000 CDNO:0100008 ! derives from glucomannan derived from hemicellulose relationship: RO:0001000 CDNO:0100008 ! derives from glucomannan derived from hemicellulose [Term] id: CDNO:0100046 name: mannose derived from glucomannan derived from hemicellulose def: "Mannose which is derived from glucomannan derived from hemicellulose." [] is_a: CHEBI:37684 ! mannose intersection_of: CHEBI:37684 ! mannose intersection_of: RO:0001000 CDNO:0100008 ! derives from glucomannan derived from hemicellulose relationship: RO:0001000 CDNO:0100008 ! derives from glucomannan derived from hemicellulose [Term] id: CDNO:0100047 name: arabinose derived from arabinoxylan derived from hemicellulose def: "Arabinose which is derived from arabinoxylan derived from hemicellulose." [] is_a: CHEBI:22599 ! arabinose intersection_of: CHEBI:22599 ! arabinose intersection_of: RO:0001000 CDNO:0100009 ! derives from arabinoxylan derived from hemicellulose relationship: RO:0001000 CDNO:0100009 ! derives from arabinoxylan derived from hemicellulose [Term] id: CDNO:0100048 name: xylose derived from arabinoxylan derived from hemicellulose def: "Xylose which is derived from arabinoxylan derived from hemicellulose." [] is_a: CHEBI:18222 ! xylose intersection_of: CHEBI:18222 ! xylose intersection_of: RO:0001000 CDNO:0100009 ! derives from arabinoxylan derived from hemicellulose relationship: RO:0001000 CDNO:0100009 ! derives from arabinoxylan derived from hemicellulose [Term] id: CDNO:0100049 name: inulin derived from fructan def: "Inulin which is derived from fructan." [] is_a: CHEBI:15443 ! inulin intersection_of: CHEBI:15443 ! inulin intersection_of: RO:0001000 CHEBI:28796 ! derives from fructan relationship: RO:0001000 CHEBI:28796 ! derives from fructan [Term] id: CDNO:0100050 name: fructose derived from inulin derived from fructan def: "Fructose which is derived from inulin derived from fructan." [] is_a: CHEBI:28757 ! fructose intersection_of: CHEBI:28757 ! fructose intersection_of: RO:0001000 CDNO:0100049 ! derives from inulin derived from fructan relationship: RO:0001000 CDNO:0100049 ! derives from inulin derived from fructan [Term] id: CDNO:0100051 name: amino acid derived from protein def: "Amino acid which is derived from protein." [] is_a: CHEBI:33709 ! amino acid intersection_of: CHEBI:33709 ! amino acid intersection_of: RO:0001000 CHEBI:36080 ! derives from protein relationship: RO:0001000 CHEBI:36080 ! derives from protein [Term] id: CDNO:0200001 name: concentration of dietary chemical component in material entity def: "The concentration of dietary chemical component when measured in some material entity." [] synonym: "material entity dietary chemical component concentration" EXACT [] is_a: PATO:0000033 ! concentration of [Term] id: CDNO:0200002 name: concentration of water in material entity def: "The concentration of water when measured in some material entity." [] synonym: "material entity water concentration" EXACT [] xref: INFOODs:WATER xref: USDA_NDB:1051 is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity [Term] id: CDNO:0200003 name: concentration of dry plant matter in material entity def: "The concentration of dry plant matter when measured in some material entity." [] synonym: "material entity dry plant matter concentration" EXACT [] xref: INFOODs:DM xref: INFOODs:SOLID xref: INFOODs:SOLO is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity [Term] id: CDNO:0200004 name: concentration of ash in material entity def: "The concentration of ash when measured in some material entity." [] synonym: "material entity ash concentration" EXACT [] xref: INFOODs:ASH xref: USDA_NDB:1007 is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity [Term] id: CDNO:0200005 name: concentration of carbohydrate in material entity def: "The concentration of carbohydrate when measured in some material entity." [] synonym: "material entity carbohydrate concentration" EXACT [] xref: USDA_NDB:2039 is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity [Term] id: CDNO:0200006 name: concentration of polysaccharide in material entity def: "The concentration of polysaccharide when measured in some material entity." [] synonym: "material entity polysaccharide concentration" EXACT [] xref: INFOODs:POLYSAC is_a: CDNO:0200005 ! concentration of carbohydrate in material entity [Term] id: CDNO:0200007 name: concentration of starch in material entity def: "The concentration of starch when measured in some material entity." [] synonym: "material entity starch concentration" EXACT [] xref: INFOODs:STARCH xref: INFOODs:STARCH- xref: INFOODs:STARCHM xref: USDA_NDB:1009 is_a: CDNO:0200006 ! concentration of polysaccharide in material entity is_a: CDNO:0200033 ! concentration of available carbohydrate in material entity [Term] id: CDNO:0200008 name: concentration of pectin in material entity def: "The concentration of pectin when measured in some material entity." [] synonym: "material entity pectin concentration" EXACT [] xref: INFOODs:PECT xref: USDA_NDB:1017 is_a: CDNO:0200006 ! concentration of polysaccharide in material entity is_a: CDNO:0200036 ! concentration of soluble dietary fibre in material entity [Term] id: CDNO:0200009 name: concentration of amorphous cellulose in material entity def: "The concentration of amorphous cellulose when measured in some material entity." [] synonym: "material entity amorphous cellulose concentration" EXACT [] xref: INFOODs:CELLU is_a: CDNO:0200006 ! concentration of polysaccharide in material entity is_a: CDNO:0200038 ! concentration of insoluble dietary fibre in material entity [Term] id: CDNO:0200010 name: concentration of hemicellulose in material entity def: "The concentration of hemicellulose when measured in some material entity." [] synonym: "material entity hemicellulose concentration" EXACT [] xref: INFOODs:HEMCEL is_a: CDNO:0200006 ! concentration of polysaccharide in material entity is_a: CDNO:0200038 ! concentration of insoluble dietary fibre in material entity [Term] id: CDNO:0200011 name: concentration of inulin in material entity def: "The concentration of inulin when measured in some material entity." [] synonym: "material entity inulin concentration" EXACT [] xref: INFOODs:INULN xref: USDA_NDB:1403 is_a: CDNO:0200039 ! concentration of fructan in material entity [Term] id: CDNO:0200012 name: concentration of monosaccharide in material entity def: "The concentration of monosaccharide when measured in some material entity." [] synonym: "material entity monosaccharide concentration" EXACT [] xref: INFOODs:MNSAC is_a: CDNO:0200005 ! concentration of carbohydrate in material entity [Term] id: CDNO:0200013 name: concentration of glucose in material entity def: "The concentration of glucose when measured in some material entity." [] synonym: "material entity glucose concentration" EXACT [] xref: INFOODs:GLUFB xref: INFOODs:GLUS xref: USDA_NDB:1011 is_a: CDNO:0200012 ! concentration of monosaccharide in material entity is_a: CDNO:0200034 ! concentration of free sugar in material entity [Term] id: CDNO:0200014 name: concentration of fructose in material entity def: "The concentration of fructose when measured in some material entity." [] synonym: "material entity fructose concentration" EXACT [] xref: INFOODs:FRUFB xref: INFOODs:FRUS xref: USDA_NDB:1012 is_a: CDNO:0200012 ! concentration of monosaccharide in material entity is_a: CDNO:0200034 ! concentration of free sugar in material entity [Term] id: CDNO:0200015 name: concentration of rhamnose in material entity def: "The concentration of rhamnose when measured in some material entity." [] synonym: "material entity rhamnose concentration" EXACT [] xref: INFOODs:RHAFB xref: INFOODs:RHAS is_a: CDNO:0200012 ! concentration of monosaccharide in material entity [Term] id: CDNO:0200016 name: concentration of D-apiose in material entity def: "The concentration of D-apiose when measured in some material entity." [] synonym: "material entity D-apiose concentration" EXACT [] is_a: CDNO:0200012 ! concentration of monosaccharide in material entity [Term] id: CDNO:0200017 name: concentration of galacturonic acid in material entity def: "The concentration of galacturonic acid when measured in some material entity." [] synonym: "material entity galacturonic acid concentration" EXACT [] xref: INFOODs:GALAAC xref: USDA_NDB:1034 is_a: CDNO:0200012 ! concentration of monosaccharide in material entity [Term] id: CDNO:0200018 name: concentration of fucose in material entity def: "The concentration of fucose when measured in some material entity." [] synonym: "material entity fucose concentration" EXACT [] xref: INFOODs:FUCOS is_a: CDNO:0200012 ! concentration of monosaccharide in material entity [Term] id: CDNO:0200019 name: concentration of xylose in material entity def: "The concentration of xylose when measured in some material entity." [] synonym: "material entity xylose concentration" EXACT [] xref: INFOODs:XYLFB xref: USDA_NDB:1074 is_a: CDNO:0200012 ! concentration of monosaccharide in material entity [Term] id: CDNO:0200020 name: concentration of arabinose in material entity def: "The concentration of arabinose when measured in some material entity." [] synonym: "material entity arabinose concentration" EXACT [] xref: INFOODs:ARAFB xref: INFOODs:ARAS xref: USDA_NDB:1073 is_a: CDNO:0200012 ! concentration of monosaccharide in material entity [Term] id: CDNO:0200021 name: concentration of galactose in material entity def: "The concentration of galactose when measured in some material entity." [] synonym: "material entity galactose concentration" EXACT [] xref: INFOODs:GALS xref: USDA_NDB:1075 is_a: CDNO:0200012 ! concentration of monosaccharide in material entity is_a: CDNO:0200034 ! concentration of free sugar in material entity [Term] id: CDNO:0200022 name: concentration of mannose in material entity def: "The concentration of mannose when measured in some material entity." [] synonym: "material entity mannose concentration" EXACT [] xref: INFOODs:MANFB xref: INFOODs:MANS xref: USDA_NDB:1399 is_a: CDNO:0200012 ! concentration of monosaccharide in material entity [Term] id: CDNO:0200023 name: concentration of ribose in material entity def: "The concentration of ribose when measured in some material entity." [] synonym: "material entity ribose concentration" EXACT [] xref: INFOODs:RIBS xref: USDA_NDB:1081 is_a: CDNO:0200012 ! concentration of monosaccharide in material entity [Term] id: CDNO:0200024 name: concentration of disaccharide in material entity def: "The concentration of disaccharide when measured in some material entity." [] synonym: "material entity disaccharide concentration" EXACT [] xref: INFOODs:DISAC is_a: CDNO:0200005 ! concentration of carbohydrate in material entity [Term] id: CDNO:0200025 name: concentration of sucrose in material entity def: "The concentration of sucrose when measured in some material entity." [] synonym: "material entity sucrose concentration" EXACT [] xref: INFOODs:SUCS xref: USDA_NDB:1010 is_a: CDNO:0200024 ! concentration of disaccharide in material entity is_a: CDNO:0200034 ! concentration of free sugar in material entity [Term] id: CDNO:0200026 name: concentration of trehalose in material entity def: "The concentration of trehalose when measured in some material entity." [] synonym: "material entity trehalose concentration" EXACT [] xref: INFOODs:TRES is_a: CDNO:0200024 ! concentration of disaccharide in material entity [Term] id: CDNO:0200027 name: concentration of maltose in material entity def: "The concentration of maltose when measured in some material entity." [] synonym: "material entity maltose concentration" EXACT [] xref: INFOODs:MALS xref: USDA_NDB:1014 is_a: CDNO:0200024 ! concentration of disaccharide in material entity is_a: CDNO:0200028 ! concentration of oligosaccharide in material entity is_a: CDNO:0200034 ! concentration of free sugar in material entity [Term] id: CDNO:0200028 name: concentration of oligosaccharide in material entity def: "The concentration of oligosaccharide when measured in some material entity." [] synonym: "material entity oligosaccharide concentration" EXACT [] xref: INFOODs:OLSAC xref: INFOODs:OLSACM xref: USDA_NDB:1069 is_a: CDNO:0200005 ! concentration of carbohydrate in material entity [Term] id: CDNO:0200029 name: concentration of raffinose family oligosaccharide in material entity def: "The concentration of raffinose family oligosaccharide when measured in some material entity." [] synonym: "material entity raffinose family oligosaccharide concentration" EXACT [] xref: INFOODs:RAFS is_a: CDNO:0200028 ! concentration of oligosaccharide in material entity is_a: CDNO:0200036 ! concentration of soluble dietary fibre in material entity [Term] id: CDNO:0200030 name: concentration of raffinose in material entity def: "The concentration of raffinose when measured in some material entity." [] synonym: "material entity raffinose concentration" EXACT [] xref: INFOODs:RAFS xref: USDA_NDB:1076 is_a: CDNO:0200029 ! concentration of raffinose family oligosaccharide in material entity [Term] id: CDNO:0200031 name: concentration of stachyose in material entity def: "The concentration of stachyose when measured in some material entity." [] synonym: "material entity stachyose concentration" EXACT [] xref: INFOODs:STAS xref: INFOODs:STASM xref: USDA_NDB:1077 is_a: CDNO:0200029 ! concentration of raffinose family oligosaccharide in material entity [Term] id: CDNO:0200032 name: concentration of verbascose in material entity def: "The concentration of verbascose when measured in some material entity." [] synonym: "material entity verbascose concentration" EXACT [] xref: INFOODs:VERS xref: INFOODs:VERSM xref: USDA_NDB:2063 is_a: CDNO:0200029 ! concentration of raffinose family oligosaccharide in material entity [Term] id: CDNO:0200033 name: concentration of available carbohydrate in material entity def: "The concentration of available carbohydrate when measured in some material entity." [] synonym: "material entity available carbohydrate concentration" EXACT [] xref: INFOODs:CHOAVL xref: INFOODs:CHOAVL- xref: INFOODs:CHOAVLDF xref: INFOODs:CHOAVLM xref: INFOODs:CHOAVLO xref: USDA_NDB:1005 is_a: CDNO:0200005 ! concentration of carbohydrate in material entity [Term] id: CDNO:0200034 name: concentration of free sugar in material entity def: "The concentration of free sugar when measured in some material entity." [] synonym: "material entity free sugar concentration" EXACT [] xref: INFOODs:SUGAR xref: INFOODs:SUGAR- xref: INFOODs:SUGARM xref: USDA_NDB:1063 is_a: CDNO:0200033 ! concentration of available carbohydrate in material entity [Term] id: CDNO:0200035 name: concentration of dietary fibre in material entity def: "The concentration of dietary fibre when measured in some material entity." [] synonym: "material entity dietary fibre concentration" EXACT [] xref: INFOODs:FIB- xref: INFOODs:FIBC xref: INFOODs:FIBDF xref: INFOODs:FIBTGLC xref: USDA_NDB:1079 xref: USDA_NDB:2033 xref: USDA_NDB:3020 is_a: CDNO:0200005 ! concentration of carbohydrate in material entity [Term] id: CDNO:0200036 name: concentration of soluble dietary fibre in material entity def: "The concentration of soluble dietary fibre when measured in some material entity." [] synonym: "material entity soluble dietary fibre concentration" EXACT [] xref: INFOODs:FIBGLCSSOL xref: INFOODs:PSACNSS xref: USDA_NDB:1082 is_a: CDNO:0200035 ! concentration of dietary fibre in material entity [Term] id: CDNO:0200037 name: concentration of resistant starch in material entity def: "The concentration of resistant starch when measured in some material entity." [] synonym: "material entity resistant starch concentration" EXACT [] xref: INFOODs:STARES xref: INFOODs:STARES1 xref: INFOODs:STARES2 xref: INFOODs:STARES3 xref: INFOODs:STARES4 xref: USDA_NDB:1009 is_a: CDNO:0200036 ! concentration of soluble dietary fibre in material entity [Term] id: CDNO:0200038 name: concentration of insoluble dietary fibre in material entity def: "The concentration of insoluble dietary fibre when measured in some material entity." [] synonym: "material entity insoluble dietary fibre concentration" EXACT [] xref: INFOODs:FIBC xref: INFOODs:FIBGLCSINS xref: INFOODs:FIBGLCSINSOL xref: INFOODs:FIBINS xref: INFOODs:FIBTGLCS xref: USDA_NDB:1084 xref: USDA_NDB:2034 is_a: CDNO:0200035 ! concentration of dietary fibre in material entity [Term] id: CDNO:0200039 name: concentration of fructan in material entity def: "The concentration of fructan when measured in some material entity." [] synonym: "material entity fructan concentration" EXACT [] xref: INFOODs:FRUTN xref: INFOODs:FRUTNM is_a: CDNO:0200006 ! concentration of polysaccharide in material entity is_a: CDNO:0200038 ! concentration of insoluble dietary fibre in material entity [Term] id: CDNO:0200040 name: concentration of protein in material entity def: "The concentration of protein when measured in some material entity." [] synonym: "material entity protein concentration" EXACT [] xref: INFOODs:PROT- xref: USDA_NDB:1003 is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity [Term] id: CDNO:0200041 name: concentration of seed storage protein in material entity def: "The concentration of seed storage protein when measured in some material entity." [] synonym: "material entity seed storage protein concentration" EXACT [] xref: INFOODs:PROTA xref: INFOODs:PROTPL xref: USDA_NDB:1003 is_a: CDNO:0200040 ! concentration of protein in material entity [Term] id: CDNO:0200042 name: concentration of albumin type in material entity def: "The concentration of albumin type when measured in some material entity." [] synonym: "material entity albumin type concentration" EXACT [] xref: INFOODs:ALBU is_a: CDNO:0200041 ! concentration of seed storage protein in material entity [Term] id: CDNO:0200043 name: concentration of globulin type in material entity def: "The concentration of globulin type when measured in some material entity." [] synonym: "material entity globulin type concentration" EXACT [] xref: INFOODs:GLOB is_a: CDNO:0200041 ! concentration of seed storage protein in material entity [Term] id: CDNO:0200044 name: concentration of prolamin in material entity def: "The concentration of prolamin when measured in some material entity." [] synonym: "material entity prolamin concentration" EXACT [] is_a: CDNO:0200043 ! concentration of globulin type in material entity [Term] id: CDNO:0200045 name: concentration of cruciferin in material entity def: "The concentration of cruciferin when measured in some material entity." [] synonym: "material entity cruciferin concentration" EXACT [] is_a: CDNO:0200043 ! concentration of globulin type in material entity [Term] id: CDNO:0200046 name: concentration of glutenin in material entity def: "The concentration of glutenin when measured in some material entity." [] synonym: "material entity glutenin concentration" EXACT [] xref: INFOODs:GLUTN is_a: CDNO:0200043 ! concentration of globulin type in material entity [Term] id: CDNO:0200047 name: concentration of alanine in material entity def: "The concentration of alanine when measured in some material entity." [] synonym: "material entity alanine concentration" EXACT [] xref: INFOODs:ALA xref: USDA_NDB:1222 is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200048 name: concentration of arginine in material entity def: "The concentration of arginine when measured in some material entity." [] synonym: "material entity arginine concentration" EXACT [] xref: INFOODs:ARG xref: USDA_NDB:1220 is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200049 name: concentration of asparagine in material entity def: "The concentration of asparagine when measured in some material entity." [] synonym: "material entity asparagine concentration" EXACT [] xref: INFOODs:ASN xref: USDA_NDB:1231 is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200050 name: concentration of aspartic acid in material entity def: "The concentration of aspartic acid when measured in some material entity." [] synonym: "material entity aspartic acid concentration" EXACT [] xref: INFOODs:ASP xref: USDA_NDB:1223 is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200051 name: concentration of cysteine in material entity def: "The concentration of cysteine when measured in some material entity." [] synonym: "material entity cysteine concentration" EXACT [] xref: INFOODs:CYSTE xref: USDA_NDB:1232 is_a: CDNO:0200464 ! concentration of amino acid in material entity is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity [Term] id: CDNO:0200052 name: concentration of glutamic acid in material entity def: "The concentration of glutamic acid when measured in some material entity." [] synonym: "material entity glutamic acid concentration" EXACT [] xref: INFOODs:GLU xref: USDA_NDB:1224 is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200053 name: concentration of glutamine in material entity def: "The concentration of glutamine when measured in some material entity." [] synonym: "material entity glutamine concentration" EXACT [] xref: INFOODs:GLN xref: USDA_NDB:1233 is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200054 name: concentration of glycine in material entity def: "The concentration of glycine when measured in some material entity." [] synonym: "material entity glycine concentration" EXACT [] xref: INFOODs:GLY xref: USDA_NDB:1225 is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200055 name: concentration of histidine in material entity def: "The concentration of histidine when measured in some material entity." [] synonym: "material entity histidine concentration" EXACT [] xref: INFOODs:HIS xref: USDA_NDB:1221 is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200056 name: concentration of hydroxyproline in material entity def: "The concentration of hydroxyproline when measured in some material entity." [] synonym: "material entity hydroxyproline concentration" EXACT [] xref: INFOODs:HYP xref: USDA_NDB:1228 is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200057 name: concentration of isoleucine in material entity def: "The concentration of isoleucine when measured in some material entity." [] synonym: "material entity isoleucine concentration" EXACT [] xref: INFOODs:ILE xref: USDA_NDB:1212 is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200058 name: concentration of leucine in material entity def: "The concentration of leucine when measured in some material entity." [] synonym: "material entity leucine concentration" EXACT [] xref: INFOODs:LEU xref: USDA_NDB:1213 is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200059 name: concentration of lysine in material entity def: "The concentration of lysine when measured in some material entity." [] synonym: "material entity lysine concentration" EXACT [] xref: INFOODs:LYS xref: USDA_NDB:1214 is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200060 name: concentration of methionine in material entity def: "The concentration of methionine when measured in some material entity." [] synonym: "material entity methionine concentration" EXACT [] xref: INFOODs:MET xref: USDA_NDB:1215 is_a: CDNO:0200464 ! concentration of amino acid in material entity is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity [Term] id: CDNO:0200061 name: concentration of phenylalanine in material entity def: "The concentration of phenylalanine when measured in some material entity." [] synonym: "material entity phenylalanine concentration" EXACT [] xref: INFOODs:PHE xref: USDA_NDB:1217 is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200062 name: concentration of proline in material entity def: "The concentration of proline when measured in some material entity." [] synonym: "material entity proline concentration" EXACT [] xref: INFOODs:PRO xref: USDA_NDB:1226 is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200063 name: concentration of serine in material entity def: "The concentration of serine when measured in some material entity." [] synonym: "material entity serine concentration" EXACT [] xref: INFOODs:SER xref: USDA_NDB:1227 is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200064 name: concentration of threonine in material entity def: "The concentration of threonine when measured in some material entity." [] synonym: "material entity threonine concentration" EXACT [] xref: INFOODs:THR xref: USDA_NDB:1211 is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200065 name: concentration of tryptophan in material entity def: "The concentration of tryptophan when measured in some material entity." [] synonym: "material entity tryptophan concentration" EXACT [] xref: INFOODs:TRP xref: USDA_NDB:1210 is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200066 name: concentration of tyrosine in material entity def: "The concentration of tyrosine when measured in some material entity." [] synonym: "material entity tyrosine concentration" EXACT [] xref: INFOODs:TYR xref: USDA_NDB:1218 is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200067 name: concentration of valine in material entity def: "The concentration of valine when measured in some material entity." [] synonym: "material entity valine concentration" EXACT [] xref: INFOODs:VAL xref: USDA_NDB:1219 is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200068 name: concentration of lipid in material entity def: "The concentration of lipid when measured in some material entity." [] synonym: "material entity lipid concentration" EXACT [] xref: INFOODs:FATPL xref: USDA_NDB:2044 is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity [Term] id: CDNO:0200069 name: concentration of diglyceride in material entity def: "The concentration of diglyceride when measured in some material entity." [] synonym: "material entity diglyceride concentration" EXACT [] xref: INFOODs:DGLY is_a: CDNO:0200068 ! concentration of lipid in material entity [Term] id: CDNO:0200070 name: concentration of cis-fatty acid in material entity def: "The concentration of cis-fatty acid when measured in some material entity." [] synonym: "material entity cis-fatty acid concentration" EXACT [] xref: INFOODs:FACIS is_a: CDNO:0200465 ! concentration of fatty acid in material entity [Term] id: CDNO:0200071 name: concentration of octanoic acid in material entity def: "The concentration of octanoic acid when measured in some material entity." [] synonym: "material entity octanoic acid concentration" EXACT [] is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity [Term] id: CDNO:0200072 name: concentration of pentadecanoic acid in material entity def: "The concentration of pentadecanoic acid when measured in some material entity." [] synonym: "material entity pentadecanoic acid concentration" EXACT [] is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity [Term] id: CDNO:0200073 name: concentration of tetracosanoic acid in material entity def: "The concentration of tetracosanoic acid when measured in some material entity." [] synonym: "material entity tetracosanoic acid concentration" EXACT [] is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity [Term] id: CDNO:0200074 name: concentration of dodecanoic acid in material entity def: "The concentration of dodecanoic acid when measured in some material entity." [] synonym: "material entity dodecanoic acid concentration" EXACT [] is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity [Term] id: CDNO:0200075 name: concentration of tetradecanoic acid in material entity def: "The concentration of tetradecanoic acid when measured in some material entity." [] synonym: "material entity tetradecanoic acid concentration" EXACT [] is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity [Term] id: CDNO:0200076 name: concentration of hexadecanoic acid in material entity def: "The concentration of hexadecanoic acid when measured in some material entity." [] synonym: "material entity hexadecanoic acid concentration" EXACT [] is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity [Term] id: CDNO:0200077 name: concentration of heptadecanoic acid in material entity def: "The concentration of heptadecanoic acid when measured in some material entity." [] synonym: "material entity heptadecanoic acid concentration" EXACT [] is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity [Term] id: CDNO:0200078 name: concentration of octadecanoic acid in material entity def: "The concentration of octadecanoic acid when measured in some material entity." [] synonym: "material entity octadecanoic acid concentration" EXACT [] is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity [Term] id: CDNO:0200079 name: concentration of icosanoic acid in material entity def: "The concentration of icosanoic acid when measured in some material entity." [] synonym: "material entity icosanoic acid concentration" EXACT [] is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity [Term] id: CDNO:0200080 name: concentration of docosanoic acid in material entity def: "The concentration of docosanoic acid when measured in some material entity." [] synonym: "material entity docosanoic acid concentration" EXACT [] is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity [Term] id: CDNO:0200082 name: concentration of propionic acid in material entity def: "The concentration of propionic acid when measured in some material entity." [] synonym: "material entity propionic acid concentration" EXACT [] xref: INFOODs:PROPAC is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity [Term] id: CDNO:0200083 name: concentration of myristoleic acid in material entity def: "The concentration of myristoleic acid when measured in some material entity." [] synonym: "material entity myristoleic acid concentration" EXACT [] is_a: CDNO:0200456 ! concentration of monounsaturated fatty acid in material entity [Term] id: CDNO:0200084 name: concentration of palmitoleic acid in material entity def: "The concentration of palmitoleic acid when measured in some material entity." [] synonym: "material entity palmitoleic acid concentration" EXACT [] is_a: CDNO:0200456 ! concentration of monounsaturated fatty acid in material entity [Term] id: CDNO:0200085 name: concentration of oleic acid in material entity def: "The concentration of oleic acid when measured in some material entity." [] synonym: "material entity oleic acid concentration" EXACT [] is_a: CDNO:0200456 ! concentration of monounsaturated fatty acid in material entity [Term] id: CDNO:0200086 name: concentration of palmitelaidic acid in material entity def: "The concentration of palmitelaidic acid when measured in some material entity." [] synonym: "material entity palmitelaidic acid concentration" EXACT [] is_a: CDNO:0200456 ! concentration of monounsaturated fatty acid in material entity [Term] id: CDNO:0200087 name: concentration of elaidic acid in material entity def: "The concentration of elaidic acid when measured in some material entity." [] synonym: "material entity elaidic acid concentration" EXACT [] is_a: CDNO:0200456 ! concentration of monounsaturated fatty acid in material entity [Term] id: CDNO:0200088 name: concentration of vaccenic acid in material entity def: "The concentration of vaccenic acid when measured in some material entity." [] synonym: "material entity vaccenic acid concentration" EXACT [] is_a: CDNO:0200456 ! concentration of monounsaturated fatty acid in material entity [Term] id: CDNO:0200089 name: concentration of (11Z)-icos-11-enoic acid in material entity def: "The concentration of (11Z)-icos-11-enoic acid when measured in some material entity." [] synonym: "material entity (11Z)-icos-11-enoic acid concentration" EXACT [] is_a: CDNO:0200456 ! concentration of monounsaturated fatty acid in material entity [Term] id: CDNO:0200090 name: concentration of erucic acid in material entity def: "The concentration of erucic acid when measured in some material entity." [] synonym: "material entity erucic acid concentration" EXACT [] is_a: CDNO:0200456 ! concentration of monounsaturated fatty acid in material entity [Term] id: CDNO:0200091 name: concentration of (15Z)-tetracosenoic acid in material entity def: "The concentration of (15Z)-tetracosenoic acid when measured in some material entity." [] synonym: "material entity (15Z)-tetracosenoic acid concentration" EXACT [] is_a: CDNO:0200456 ! concentration of monounsaturated fatty acid in material entity [Term] id: CDNO:0200092 name: concentration of ω−3 fatty acid in material entity def: "The concentration of ω−3 fatty acid when measured in some material entity." [] synonym: "material entity ω−3 fatty acid concentration" EXACT [] is_a: CDNO:0200449 ! concentration of polyunsaturated fatty acid in material entity [Term] id: CDNO:0200093 name: concentration of all-cis-octadeca-6,9,12,15-tetraenoic acid in material entity def: "The concentration of all-cis-octadeca-6,9,12,15-tetraenoic acid when measured in some material entity." [] synonym: "material entity all-cis-octadeca-6,9,12,15-tetraenoic acid concentration" EXACT [] is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity [Term] id: CDNO:0200094 name: concentration of all-cis-icosa-11,14,17-trienoic acid in material entity def: "The concentration of all-cis-icosa-11,14,17-trienoic acid when measured in some material entity." [] synonym: "material entity all-cis-icosa-11,14,17-trienoic acid concentration" EXACT [] is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity [Term] id: CDNO:0200095 name: concentration of eicosatetraenoic acid in material entity def: "The concentration of eicosatetraenoic acid when measured in some material entity." [] synonym: "material entity eicosatetraenoic acid concentration" EXACT [] is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity [Term] id: CDNO:0200096 name: concentration of 6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoic acid in material entity def: "The concentration of 6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoic acid when measured in some material entity." [] synonym: "material entity 6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoic acid concentration" EXACT [] is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity [Term] id: CDNO:0200097 name: concentration of α-linolenic acid in material entity def: "The concentration of α-linolenic acid when measured in some material entity." [] synonym: "material entity α-linolenic acid concentration" EXACT [] is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity [Term] id: CDNO:0200098 name: concentration of icosapentaenoic acid in material entity def: "The concentration of icosapentaenoic acid when measured in some material entity." [] synonym: "material entity icosapentaenoic acid concentration" EXACT [] is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity [Term] id: CDNO:0200099 name: concentration of docosapentaenoic acid in material entity def: "The concentration of docosapentaenoic acid when measured in some material entity." [] synonym: "material entity docosapentaenoic acid concentration" EXACT [] is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity [Term] id: CDNO:0200100 name: concentration of docosahexaenoic acid in material entity def: "The concentration of docosahexaenoic acid when measured in some material entity." [] synonym: "material entity docosahexaenoic acid concentration" EXACT [] is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity [Term] id: CDNO:0200101 name: concentration of 9-hydroxy-5E,7Z,11Z,14Z-eicosatetraenoic acid in material entity def: "The concentration of 9-hydroxy-5E,7Z,11Z,14Z-eicosatetraenoic acid when measured in some material entity." [] synonym: "material entity 9-hydroxy-5E,7Z,11Z,14Z-eicosatetraenoic acid concentration" EXACT [] is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity [Term] id: CDNO:0200102 name: concentration of linolenic acid in material entity def: "The concentration of linolenic acid when measured in some material entity." [] synonym: "material entity linolenic acid concentration" EXACT [] is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity [Term] id: CDNO:0200103 name: concentration of ω−6 fatty acid in material entity def: "The concentration of ω−6 fatty acid when measured in some material entity." [] synonym: "material entity ω−6 fatty acid concentration" EXACT [] is_a: CDNO:0200449 ! concentration of polyunsaturated fatty acid in material entity [Term] id: CDNO:0200104 name: concentration of linoleic acid in material entity def: "The concentration of linoleic acid when measured in some material entity." [] synonym: "material entity linoleic acid concentration" EXACT [] is_a: CDNO:0200103 ! concentration of ω−6 fatty acid in material entity [Term] id: CDNO:0200105 name: concentration of all-cis-icosa-8,11,14-trienoic acid in material entity def: "The concentration of all-cis-icosa-8,11,14-trienoic acid when measured in some material entity." [] synonym: "material entity all-cis-icosa-8,11,14-trienoic acid concentration" EXACT [] is_a: CDNO:0200103 ! concentration of ω−6 fatty acid in material entity [Term] id: CDNO:0200106 name: concentration of γ-linolenic acid in material entity def: "The concentration of γ-linolenic acid when measured in some material entity." [] synonym: "material entity γ-linolenic acid concentration" EXACT [] is_a: CDNO:0200103 ! concentration of ω−6 fatty acid in material entity [Term] id: CDNO:0200107 name: concentration of icosadienoic acid in material entity def: "The concentration of icosadienoic acid when measured in some material entity." [] synonym: "material entity icosadienoic acid concentration" EXACT [] is_a: CDNO:0200103 ! concentration of ω−6 fatty acid in material entity [Term] id: CDNO:0200108 name: concentration of arachidonic acid in material entity def: "The concentration of arachidonic acid when measured in some material entity." [] synonym: "material entity arachidonic acid concentration" EXACT [] is_a: CDNO:0200103 ! concentration of ω−6 fatty acid in material entity [Term] id: CDNO:0200109 name: concentration of docosadienoic acid in material entity def: "The concentration of docosadienoic acid when measured in some material entity." [] synonym: "material entity docosadienoic acid concentration" EXACT [] is_a: CDNO:0200103 ! concentration of ω−6 fatty acid in material entity [Term] id: CDNO:0200110 name: concentration of 7,10,13,16-docosatetraenoic acid in material entity def: "The concentration of 7,10,13,16-docosatetraenoic acid when measured in some material entity." [] synonym: "material entity 7,10,13,16-docosatetraenoic acid concentration" EXACT [] is_a: CDNO:0200103 ! concentration of ω−6 fatty acid in material entity [Term] id: CDNO:0200111 name: concentration of trans-fatty acid in material entity def: "The concentration of trans-fatty acid when measured in some material entity." [] synonym: "material entity trans-fatty acid concentration" EXACT [] xref: INFOODs:FATRN xref: USDA_NDB:1257 is_a: CDNO:0200465 ! concentration of fatty acid in material entity [Term] id: CDNO:0200112 name: concentration of capsaicin in material entity def: "The concentration of capsaicin when measured in some material entity." [] synonym: "material entity capsaicin concentration" EXACT [] xref: INFOODs:CAPSA is_a: CDNO:0200068 ! concentration of lipid in material entity is_a: CDNO:0200216 ! concentration of alkaloid in material entity [Term] id: CDNO:0200113 name: concentration of phospholipid in material entity def: "The concentration of phospholipid when measured in some material entity." [] synonym: "material entity phospholipid concentration" EXACT [] xref: INFOODs:PHOLIP xref: USDA_NDB:1255 is_a: CDNO:0200068 ! concentration of lipid in material entity [Term] id: CDNO:0200114 name: concentration of phosphatidylcholine in material entity def: "The concentration of phosphatidylcholine when measured in some material entity." [] synonym: "material entity phosphatidylcholine concentration" EXACT [] xref: INFOODs:CHLNP is_a: CDNO:0200113 ! concentration of phospholipid in material entity is_a: CDNO:0200585 ! concentration of organic phosphate compound in material entity [Term] id: CDNO:0200115 name: concentration of phosphatidylethanolamine in material entity def: "The concentration of phosphatidylethanolamine when measured in some material entity." [] synonym: "material entity phosphatidylethanolamine concentration" EXACT [] xref: INFOODs:PHOETHN is_a: CDNO:0200113 ! concentration of phospholipid in material entity is_a: CDNO:0200585 ! concentration of organic phosphate compound in material entity [Term] id: CDNO:0200116 name: concentration of phosphatidyl-L-serine in material entity def: "The concentration of phosphatidyl-L-serine when measured in some material entity." [] synonym: "material entity phosphatidyl-L-serine concentration" EXACT [] xref: INFOODs:PHOSER is_a: CDNO:0200113 ! concentration of phospholipid in material entity [Term] id: CDNO:0200117 name: concentration of phosphatidylinositol in material entity def: "The concentration of phosphatidylinositol when measured in some material entity." [] synonym: "material entity phosphatidylinositol concentration" EXACT [] xref: INFOODs:PHOINOTL is_a: CDNO:0200113 ! concentration of phospholipid in material entity is_a: CDNO:0200585 ! concentration of organic phosphate compound in material entity [Term] id: CDNO:0200118 name: concentration of lysophosphatidylcholine in material entity def: "The concentration of lysophosphatidylcholine when measured in some material entity." [] synonym: "material entity lysophosphatidylcholine concentration" EXACT [] is_a: CDNO:0200113 ! concentration of phospholipid in material entity is_a: CDNO:0200585 ! concentration of organic phosphate compound in material entity [Term] id: CDNO:0200119 name: concentration of glycolipid in material entity def: "The concentration of glycolipid when measured in some material entity." [] synonym: "material entity glycolipid concentration" EXACT [] xref: INFOODs:GLYLIP xref: USDA_NDB:1256 is_a: CDNO:0200068 ! concentration of lipid in material entity [Term] id: CDNO:0200120 name: concentration of glycoglycerolipid in material entity def: "The concentration of glycoglycerolipid when measured in some material entity." [] synonym: "material entity glycoglycerolipid concentration" EXACT [] is_a: CDNO:0200119 ! concentration of glycolipid in material entity [Term] id: CDNO:0200121 name: concentration of sterol in material entity def: "The concentration of sterol when measured in some material entity." [] synonym: "material entity sterol concentration" EXACT [] xref: INFOODs:STEOTH xref: INFOODs:STERFRE xref: INFOODs:STERT xref: USDA_NDB:3007 is_a: CDNO:0200068 ! concentration of lipid in material entity [Term] id: CDNO:0200122 name: concentration of campestanol in material entity def: "The concentration of campestanol when measured in some material entity." [] synonym: "material entity campestanol concentration" EXACT [] xref: USDA_NDB:1289 is_a: CDNO:0200121 ! concentration of sterol in material entity [Term] id: CDNO:0200123 name: concentration of cholesterol in material entity def: "The concentration of cholesterol when measured in some material entity." [] synonym: "material entity cholesterol concentration" EXACT [] xref: INFOODs:CHOLEST xref: USDA_NDB:1253 is_a: CDNO:0200121 ! concentration of sterol in material entity [Term] id: CDNO:0200124 name: concentration of lupeol in material entity def: "The concentration of lupeol when measured in some material entity." [] synonym: "material entity lupeol concentration" EXACT [] is_a: CDNO:0200121 ! concentration of sterol in material entity [Term] id: CDNO:0200125 name: concentration of phytosterols in material entity def: "The concentration of phytosterols when measured in some material entity." [] synonym: "material entity phytosterols concentration" EXACT [] xref: INFOODs:PHYSTR xref: USDA_NDB:1283 is_a: CDNO:0200121 ! concentration of sterol in material entity [Term] id: CDNO:0200126 name: concentration of avenasterol in material entity def: "The concentration of avenasterol when measured in some material entity." [] synonym: "material entity avenasterol concentration" EXACT [] xref: INFOODs:AVEDT xref: USDA_NDB:3011 is_a: CDNO:0200125 ! concentration of phytosterols in material entity [Term] id: CDNO:0200127 name: concentration of isofucosterol in material entity def: "The concentration of isofucosterol when measured in some material entity." [] synonym: "material entity isofucosterol concentration" EXACT [] xref: INFOODs:AVED5 xref: USDA_NDB:1296 is_a: CDNO:0200126 ! concentration of avenasterol in material entity [Term] id: CDNO:0200128 name: concentration of delta7-avenasterol in material entity def: "The concentration of delta7-avenasterol when measured in some material entity." [] synonym: "material entity delta7-avenasterol concentration" EXACT [] xref: INFOODs:AVED7 xref: USDA_NDB:1295 is_a: CDNO:0200126 ! concentration of avenasterol in material entity [Term] id: CDNO:0200129 name: concentration of brassicasterol in material entity def: "The concentration of brassicasterol when measured in some material entity." [] synonym: "material entity brassicasterol concentration" EXACT [] xref: INFOODs:BRASTR xref: USDA_NDB:1287 is_a: CDNO:0200125 ! concentration of phytosterols in material entity [Term] id: CDNO:0200130 name: concentration of campesterol in material entity def: "The concentration of campesterol when measured in some material entity." [] synonym: "material entity campesterol concentration" EXACT [] xref: INFOODs:CAMT xref: USDA_NDB:1286 is_a: CDNO:0200125 ! concentration of phytosterols in material entity [Term] id: CDNO:0200131 name: concentration of ergosterol in material entity def: "The concentration of ergosterol when measured in some material entity." [] synonym: "material entity ergosterol concentration" EXACT [] xref: INFOODs:ERGSTR xref: USDA_NDB:1284 is_a: CDNO:0200125 ! concentration of phytosterols in material entity [Term] id: CDNO:0200132 name: concentration of sitosterol in material entity def: "The concentration of sitosterol when measured in some material entity." [] synonym: "material entity sitosterol concentration" EXACT [] xref: INFOODs:SITSTR xref: USDA_NDB:3010 is_a: CDNO:0200125 ! concentration of phytosterols in material entity [Term] id: CDNO:0200133 name: concentration of stigmastanol in material entity def: "The concentration of stigmastanol when measured in some material entity." [] synonym: "material entity stigmastanol concentration" EXACT [] is_a: CDNO:0200125 ! concentration of phytosterols in material entity [Term] id: CDNO:0200134 name: concentration of stigmasterol in material entity def: "The concentration of stigmasterol when measured in some material entity." [] synonym: "material entity stigmasterol concentration" EXACT [] xref: INFOODs:STGSTR xref: USDA_NDB:1285 is_a: CDNO:0200125 ! concentration of phytosterols in material entity [Term] id: CDNO:0200135 name: concentration of delta7-stigmasterol in material entity def: "The concentration of delta7-stigmasterol when measured in some material entity." [] synonym: "material entity delta7-stigmasterol concentration" EXACT [] xref: INFOODs:STID7 is_a: CDNO:0200134 ! concentration of stigmasterol in material entity [Term] id: CDNO:0200136 name: concentration of mineral nutrient in material entity def: "The concentration of mineral nutrient when measured in some material entity." [] synonym: "material entity mineral nutrient concentration" EXACT [] xref: USDA_NDB:2043 is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity [Term] id: CDNO:0200137 name: concentration of macro element in material entity def: "The concentration of macro element when measured in some material entity." [] synonym: "material entity macro element concentration" EXACT [] is_a: CDNO:0200136 ! concentration of mineral nutrient in material entity [Term] id: CDNO:0200138 name: concentration of calcium(2+) in material entity def: "The concentration of calcium(2+) when measured in some material entity." [] synonym: "material entity calcium(2+) concentration" EXACT [] xref: INFOODs:CA xref: USDA_NDB:1087 is_a: CDNO:0200544 ! concentration of dietary calcium in material entity [Term] id: CDNO:0200139 name: concentration of chloride in material entity def: "The concentration of chloride when measured in some material entity." [] synonym: "material entity chloride concentration" EXACT [] xref: INFOODs:CLD is_a: CDNO:0200559 ! concentration of dietary chlorine in material entity [Term] id: CDNO:0200140 name: concentration of magnesium(2+) in material entity def: "The concentration of magnesium(2+) when measured in some material entity." [] synonym: "material entity magnesium(2+) concentration" EXACT [] is_a: CDNO:0200570 ! concentration of dietary magnesium in material entity [Term] id: CDNO:0200141 name: concentration of nitrogen atom in material entity def: "The concentration of nitrogen atom when measured in some material entity." [] synonym: "material entity nitrogen atom concentration" EXACT [] xref: INFOODs:NAM xref: INFOODs:NT xref: USDA_NDB:1002 is_a: CDNO:0200137 ! concentration of macro element in material entity [Term] id: CDNO:0200142 name: concentration of phosphide(3−) in material entity def: "The concentration of phosphide(3−) when measured in some material entity." [] synonym: "material entity phosphide(3−) concentration" EXACT [] is_a: CDNO:0200578 ! concentration of dietary phosphorus in material entity [Term] id: CDNO:0200143 name: concentration of potassium(1+) in material entity def: "The concentration of potassium(1+) when measured in some material entity." [] synonym: "material entity potassium(1+) concentration" EXACT [] xref: INFOODs:K xref: USDA_NDB:1092 is_a: CDNO:0200592 ! concentration of dietary potassium in material entity [Term] id: CDNO:0200144 name: concentration of sodium(1+) in material entity def: "The concentration of sodium(1+) when measured in some material entity." [] synonym: "material entity sodium(1+) concentration" EXACT [] xref: INFOODs:NA xref: USDA_NDB:1093 is_a: CDNO:0200599 ! concentration of dietary sodium in material entity [Term] id: CDNO:0200145 name: concentration of sulfide(2−) in material entity def: "The concentration of sulfide(2−) when measured in some material entity." [] synonym: "material entity sulfide(2−) concentration" EXACT [] xref: INFOODs:S xref: USDA_NDB:1094 is_a: CDNO:0200619 ! concentration of dietary sulfur in material entity [Term] id: CDNO:0200146 name: concentration of trace element in material entity def: "The concentration of trace element when measured in some material entity." [] synonym: "material entity trace element concentration" EXACT [] is_a: CDNO:0200136 ! concentration of mineral nutrient in material entity [Term] id: CDNO:0200147 name: concentration of aluminium(3+) in material entity def: "The concentration of aluminium(3+) when measured in some material entity." [] synonym: "material entity aluminium(3+) concentration" EXACT [] xref: INFOODs:AL is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200148 name: concentration of antimony(3+) in material entity def: "The concentration of antimony(3+) when measured in some material entity." [] synonym: "material entity antimony(3+) concentration" EXACT [] xref: INFOODs:SB is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200149 name: concentration of arsenic(3+) in material entity def: "The concentration of arsenic(3+) when measured in some material entity." [] synonym: "material entity arsenic(3+) concentration" EXACT [] xref: INFOODs:AS is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200150 name: concentration of boron(3+) in material entity def: "The concentration of boron(3+) when measured in some material entity." [] synonym: "material entity boron(3+) concentration" EXACT [] xref: INFOODs:B xref: USDA_NDB:1137 is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200151 name: concentration of cadmium(2+) in material entity def: "The concentration of cadmium(2+) when measured in some material entity." [] synonym: "material entity cadmium(2+) concentration" EXACT [] xref: INFOODs:CD is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200152 name: concentration of chromium(2+) in material entity def: "The concentration of chromium(2+) when measured in some material entity." [] synonym: "material entity chromium(2+) concentration" EXACT [] xref: INFOODs:CR xref: USDA_NDB:1096 is_a: CDNO:0200639 ! concentration of dietary chromium in material entity [Term] id: CDNO:0200153 name: concentration of cobalt(2+) in material entity def: "The concentration of cobalt(2+) when measured in some material entity." [] synonym: "material entity cobalt(2+) concentration" EXACT [] xref: INFOODs:CO xref: USDA_NDB:1097 is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200154 name: concentration of copper(2+) in material entity def: "The concentration of copper(2+) when measured in some material entity." [] synonym: "material entity copper(2+) concentration" EXACT [] xref: INFOODs:CU xref: USDA_NDB:1098 is_a: CDNO:0200642 ! concentration of dietary copper in material entity [Term] id: CDNO:0200155 name: concentration of fluoride in material entity def: "The concentration of fluoride when measured in some material entity." [] synonym: "material entity fluoride concentration" EXACT [] xref: INFOODs:FD xref: USDA_NDB:1099 is_a: CDNO:0200645 ! concentration of dietary fluorine in material entity [Term] id: CDNO:0200156 name: concentration of iodide in material entity def: "The concentration of iodide when measured in some material entity." [] synonym: "material entity iodide concentration" EXACT [] xref: INFOODs:ID xref: USDA_NDB:1100 is_a: CDNO:0200648 ! concentration of dietary iodine in material entity [Term] id: CDNO:0200157 name: concentration of iron(2+) in material entity def: "The concentration of iron(2+) when measured in some material entity." [] synonym: "material entity iron(2+) concentration" EXACT [] xref: INFOODs:FE xref: USDA_NDB:1089 is_a: CDNO:0200651 ! concentration of dietary iron in material entity [Term] id: CDNO:0200158 name: concentration of lead(2+) in material entity def: "The concentration of lead(2+) when measured in some material entity." [] synonym: "material entity lead(2+) concentration" EXACT [] xref: INFOODs:PB is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200159 name: concentration of lithium(1+) in material entity def: "The concentration of lithium(1+) when measured in some material entity." [] synonym: "material entity lithium(1+) concentration" EXACT [] xref: INFOODs:LI is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200160 name: concentration of manganese atom in material entity def: "The concentration of manganese atom when measured in some material entity." [] synonym: "material entity manganese atom concentration" EXACT [] xref: INFOODs:MN xref: USDA_NDB:1101 is_a: CDNO:0200657 ! concentration of dietary manganese in material entity [Term] id: CDNO:0200161 name: concentration of mercury(2+) in material entity def: "The concentration of mercury(2+) when measured in some material entity." [] synonym: "material entity mercury(2+) concentration" EXACT [] xref: INFOODs:HG is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200162 name: concentration of molybdenum(4+) in material entity def: "The concentration of molybdenum(4+) when measured in some material entity." [] synonym: "material entity molybdenum(4+) concentration" EXACT [] xref: INFOODs:MO xref: USDA_NDB:1102 is_a: CDNO:0200661 ! concentration of dietary molybdenum in material entity [Term] id: CDNO:0200163 name: concentration of nickel(2+) in material entity def: "The concentration of nickel(2+) when measured in some material entity." [] synonym: "material entity nickel(2+) concentration" EXACT [] xref: INFOODs:NI xref: USDA_NDB:1146 is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200164 name: concentration of rubidium(1+) in material entity def: "The concentration of rubidium(1+) when measured in some material entity." [] synonym: "material entity rubidium(1+) concentration" EXACT [] xref: INFOODs:RB is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200165 name: concentration of selenium(2+) in material entity def: "The concentration of selenium(2+) when measured in some material entity." [] synonym: "material entity selenium(2+) concentration" EXACT [] xref: INFOODs:SE xref: USDA_NDB:1103 is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200166 name: concentration of strontium(2+) in material entity def: "The concentration of strontium(2+) when measured in some material entity." [] synonym: "material entity strontium(2+) concentration" EXACT [] xref: INFOODs:SR is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200167 name: concentration of tin(2+) in material entity def: "The concentration of tin(2+) when measured in some material entity." [] synonym: "material entity tin(2+) concentration" EXACT [] xref: INFOODs:SN is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200168 name: concentration of titanium(3+) in material entity def: "The concentration of titanium(3+) when measured in some material entity." [] synonym: "material entity titanium(3+) concentration" EXACT [] xref: INFOODs:TI is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200169 name: concentration of vanadium(2+) in material entity def: "The concentration of vanadium(2+) when measured in some material entity." [] synonym: "material entity vanadium(2+) concentration" EXACT [] xref: INFOODs:V is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200170 name: concentration of zinc(2+) in material entity def: "The concentration of zinc(2+) when measured in some material entity." [] synonym: "material entity zinc(2+) concentration" EXACT [] xref: INFOODs:ZN xref: USDA_NDB:1095 is_a: CDNO:0200670 ! concentration of dietary zinc in material entity [Term] id: CDNO:0200171 name: concentration of barium(2+) in material entity def: "The concentration of barium(2+) when measured in some material entity." [] synonym: "material entity barium(2+) concentration" EXACT [] xref: INFOODs:BA is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200172 name: concentration of caesium(1+) in material entity def: "The concentration of caesium(1+) when measured in some material entity." [] synonym: "material entity caesium(1+) concentration" EXACT [] xref: INFOODs:CS is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200173 name: concentration of bismuth(3+) in material entity def: "The concentration of bismuth(3+) when measured in some material entity." [] synonym: "material entity bismuth(3+) concentration" EXACT [] xref: INFOODs:BI is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200174 name: concentration of lanthanum(2+) in material entity def: "The concentration of lanthanum(2+) when measured in some material entity." [] synonym: "material entity lanthanum(2+) concentration" EXACT [] xref: INFOODs:LA is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200175 name: concentration of salt in material entity def: "The concentration of salt when measured in some material entity." [] synonym: "material entity salt concentration" EXACT [] xref: INFOODs:NACL xref: USDA_NDB:1149 is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity [Term] id: CDNO:0200176 name: concentration of sodium chloride in material entity def: "The concentration of sodium chloride when measured in some material entity." [] synonym: "material entity sodium chloride concentration" EXACT [] is_a: CDNO:0200175 ! concentration of salt in material entity is_a: CDNO:0200560 ! concentration of inorganic chloride in material entity is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity [Term] id: CDNO:0200177 name: concentration of inorganic nitrate salt in material entity def: "The concentration of inorganic nitrate salt when measured in some material entity." [] synonym: "material entity inorganic nitrate salt concentration" EXACT [] xref: INFOODs:NITRA xref: INFOODs:NITRI is_a: CDNO:0200175 ! concentration of salt in material entity [Term] id: CDNO:0200178 name: concentration of bromide in material entity def: "The concentration of bromide when measured in some material entity." [] synonym: "material entity bromide concentration" EXACT [] xref: INFOODs:BRD is_a: CDNO:0200175 ! concentration of salt in material entity [Term] id: CDNO:0200179 name: concentration of vitamin (molecular entity) in material entity def: "The concentration of vitamin (molecular entity) when measured in some material entity." [] synonym: "material entity vitamin (molecular entity) concentration" EXACT [] xref: USDA_NDB:2046 is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity [Term] id: CDNO:0200181 name: concentration of 5-formyltetrahydrofolic acid in material entity def: "The concentration of 5-formyltetrahydrofolic acid when measured in some material entity." [] synonym: "material entity 5-formyltetrahydrofolic acid concentration" EXACT [] xref: USDA_NDB:1192 is_a: CDNO:0200190 ! concentration of folic acid in material entity [Term] id: CDNO:0200182 name: concentration of B vitamin in material entity def: "The concentration of B vitamin when measured in some material entity." [] synonym: "material entity B vitamin concentration" EXACT [] xref: USDA_NDB:3002 is_a: CDNO:0200179 ! concentration of vitamin (molecular entity) in material entity [Term] id: CDNO:0200183 name: concentration of (6R)-5,10-methenyltetrahydrofolate in material entity def: "The concentration of (6R)-5,10-methenyltetrahydrofolate when measured in some material entity." [] synonym: "material entity (6R)-5,10-methenyltetrahydrofolate concentration" EXACT [] is_a: CDNO:0200533 ! concentration of tetrahydrofolate in material entity [Term] id: CDNO:0200184 name: concentration of vitamin B1 in material entity def: "The concentration of vitamin B1 when measured in some material entity." [] synonym: "material entity vitamin B1 concentration" EXACT [] xref: INFOODs:THIA- xref: USDA_NDB:1165 is_a: CDNO:0200182 ! concentration of B vitamin in material entity [Term] id: CDNO:0200185 name: concentration of riboflavin in material entity def: "The concentration of riboflavin when measured in some material entity." [] synonym: "material entity riboflavin concentration" EXACT [] xref: INFOODs:RIBF xref: USDA_NDB:1166 is_a: CDNO:0200527 ! concentration of vitamin B2 in material entity [Term] id: CDNO:0200186 name: concentration of nicotinic acid in material entity def: "The concentration of nicotinic acid when measured in some material entity." [] synonym: "material entity nicotinic acid concentration" EXACT [] xref: INFOODs:NIA- xref: USDA_NDB:1167 is_a: CDNO:0200528 ! concentration of vitamin B3 in material entity [Term] id: CDNO:0200187 name: concentration of (R)-pantothenic acid in material entity def: "The concentration of (R)-pantothenic acid when measured in some material entity." [] synonym: "material entity (R)-pantothenic acid concentration" EXACT [] xref: INFOODs:PANTAC xref: USDA_NDB:1170 is_a: CDNO:0200529 ! concentration of vitamin B5 in material entity [Term] id: CDNO:0200188 name: concentration of pyridoxine in material entity def: "The concentration of pyridoxine when measured in some material entity." [] synonym: "material entity pyridoxine concentration" EXACT [] xref: INFOODs:PYRXN is_a: CDNO:0200530 ! concentration of vitamin B6 in material entity [Term] id: CDNO:0200189 name: concentration of biotin in material entity def: "The concentration of biotin when measured in some material entity." [] synonym: "material entity biotin concentration" EXACT [] xref: INFOODs:BIOT xref: USDA_NDB:1176 is_a: CDNO:0200531 ! concentration of vitamin B7 in material entity [Term] id: CDNO:0200190 name: concentration of folic acid in material entity def: "The concentration of folic acid when measured in some material entity." [] synonym: "material entity folic acid concentration" EXACT [] xref: INFOODs:FOLAC xref: USDA_NDB:1186 is_a: CDNO:0200532 ! concentration of vitamin B9 in material entity [Term] id: CDNO:0200191 name: concentration of cyanocob(III)alamin in material entity def: "The concentration of cyanocob(III)alamin when measured in some material entity." [] synonym: "material entity cyanocob(III)alamin concentration" EXACT [] is_a: CDNO:0200534 ! concentration of vitamin B12 in material entity [Term] id: CDNO:0200192 name: concentration of vitamin C in material entity def: "The concentration of vitamin C when measured in some material entity." [] synonym: "material entity vitamin C concentration" EXACT [] xref: INFOODs:VITC xref: INFOODs:VITC- xref: USDA_NDB:1162 xref: USDA_NDB:3003 is_a: CDNO:0200179 ! concentration of vitamin (molecular entity) in material entity [Term] id: CDNO:0200193 name: concentration of L-ascorbic acid in material entity def: "The concentration of L-ascorbic acid when measured in some material entity." [] synonym: "material entity L-ascorbic acid concentration" EXACT [] xref: INFOODs:ASCL xref: USDA_NDB:1162 is_a: CDNO:0200192 ! concentration of vitamin C in material entity is_a: CDNO:0200430 ! concentration of ascorbic acid in material entity [Term] id: CDNO:0200195 name: concentration of vitamin A in material entity def: "The concentration of vitamin A when measured in some material entity." [] synonym: "material entity vitamin A concentration" EXACT [] xref: ex:3001 xref: INFOODs:VITA xref: INFOODs:VITA- xref: INFOODs:VITAA xref: USDA_NDB:1104 xref: USDA_NDB:1106 xref: USDA_NDB:1156 is_a: CDNO:0200179 ! concentration of vitamin (molecular entity) in material entity [Term] id: CDNO:0200196 name: concentration of carotenoid in material entity def: "The concentration of carotenoid when measured in some material entity." [] synonym: "material entity carotenoid concentration" EXACT [] xref: INFOODs:CARTOID is_a: CDNO:0200524 ! concentration of tetraterpenoid in material entity [Term] id: CDNO:0200197 name: concentration of α-carotene in material entity def: "The concentration of α-carotene when measured in some material entity." [] synonym: "material entity α-carotene concentration" EXACT [] xref: INFOODs:CARTA xref: USDA_NDB:1108 is_a: CDNO:0200523 ! concentration of carotene in material entity [Term] id: CDNO:0200198 name: concentration of β-carotene in material entity def: "The concentration of β-carotene when measured in some material entity." [] synonym: "material entity β-carotene concentration" EXACT [] xref: INFOODs:CARTB xref: USDA_NDB:1107 is_a: CDNO:0200523 ! concentration of carotene in material entity [Term] id: CDNO:0200199 name: concentration of 4-hydroxy-all-trans-β-carotene in material entity def: "The concentration of 4-hydroxy-all-trans-β-carotene when measured in some material entity." [] synonym: "material entity 4-hydroxy-all-trans-β-carotene concentration" EXACT [] xref: INFOODs:CARTB xref: USDA_NDB:2028 is_a: CDNO:0200198 ! concentration of β-carotene in material entity [Term] id: CDNO:0200200 name: concentration of 9-cis-β-carotene in material entity def: "The concentration of 9-cis-β-carotene when measured in some material entity." [] synonym: "material entity 9-cis-β-carotene concentration" EXACT [] xref: INFOODs:CARTBCIS xref: USDA_NDB:1159 is_a: CDNO:0200198 ! concentration of β-carotene in material entity [Term] id: CDNO:0200201 name: concentration of vitamin D in material entity def: "The concentration of vitamin D when measured in some material entity." [] synonym: "material entity vitamin D concentration" EXACT [] xref: INFOODs:VITD xref: INFOODs:VITD- xref: USDA_NDB:1110 xref: USDA_NDB:3004 is_a: CDNO:0200179 ! concentration of vitamin (molecular entity) in material entity [Term] id: CDNO:0200202 name: concentration of calcidiol in material entity def: "The concentration of calcidiol when measured in some material entity." [] synonym: "material entity calcidiol concentration" EXACT [] is_a: CDNO:0200536 ! concentration of D3 vitamins in material entity [Term] id: CDNO:0200203 name: concentration of vitamin E in material entity def: "The concentration of vitamin E when measured in some material entity." [] synonym: "material entity vitamin E concentration" EXACT [] xref: INFOODs:VITE xref: INFOODs:VITE- xref: INFOODs:VITEA xref: USDA_NDB:1124 xref: USDA_NDB:1158 is_a: CDNO:0200179 ! concentration of vitamin (molecular entity) in material entity [Term] id: CDNO:0200204 name: concentration of tocopherol in material entity def: "The concentration of tocopherol when measured in some material entity." [] synonym: "material entity tocopherol concentration" EXACT [] xref: INFOODs:TOCPHT is_a: CDNO:0200203 ! concentration of vitamin E in material entity [Term] id: CDNO:0200205 name: concentration of α-tocopherol in material entity def: "The concentration of α-tocopherol when measured in some material entity." [] synonym: "material entity α-tocopherol concentration" EXACT [] xref: INFOODs:TOCPHA xref: USDA_NDB:1109 is_a: CDNO:0200204 ! concentration of tocopherol in material entity [Term] id: CDNO:0200206 name: concentration of β-tocopherol in material entity def: "The concentration of β-tocopherol when measured in some material entity." [] synonym: "material entity β-tocopherol concentration" EXACT [] xref: INFOODs:TOCPHB xref: USDA_NDB:1125 is_a: CDNO:0200204 ! concentration of tocopherol in material entity [Term] id: CDNO:0200207 name: concentration of γ-tocopherol in material entity def: "The concentration of γ-tocopherol when measured in some material entity." [] synonym: "material entity γ-tocopherol concentration" EXACT [] xref: INFOODs:TOCPHG xref: USDA_NDB:1126 is_a: CDNO:0200204 ! concentration of tocopherol in material entity [Term] id: CDNO:0200208 name: concentration of δ-tocopherol in material entity def: "The concentration of δ-tocopherol when measured in some material entity." [] synonym: "material entity δ-tocopherol concentration" EXACT [] xref: INFOODs:TOCPHD xref: USDA_NDB:1127 is_a: CDNO:0200204 ! concentration of tocopherol in material entity [Term] id: CDNO:0200209 name: concentration of tocotrienol in material entity def: "The concentration of tocotrienol when measured in some material entity." [] synonym: "material entity tocotrienol concentration" EXACT [] xref: INFOODs:TOCTRT is_a: CDNO:0200203 ! concentration of vitamin E in material entity [Term] id: CDNO:0200210 name: concentration of α-tocotrienol in material entity def: "The concentration of α-tocotrienol when measured in some material entity." [] synonym: "material entity α-tocotrienol concentration" EXACT [] xref: INFOODs:TOCTRA xref: USDA_NDB:1128 is_a: CDNO:0200209 ! concentration of tocotrienol in material entity [Term] id: CDNO:0200211 name: concentration of β-tocotrienol in material entity def: "The concentration of β-tocotrienol when measured in some material entity." [] synonym: "material entity β-tocotrienol concentration" EXACT [] xref: INFOODs:TOCTRB xref: USDA_NDB:1129 is_a: CDNO:0200209 ! concentration of tocotrienol in material entity [Term] id: CDNO:0200212 name: concentration of γ-tocotrienol in material entity def: "The concentration of γ-tocotrienol when measured in some material entity." [] synonym: "material entity γ-tocotrienol concentration" EXACT [] xref: INFOODs:TOCTRG xref: USDA_NDB:1130 is_a: CDNO:0200209 ! concentration of tocotrienol in material entity [Term] id: CDNO:0200213 name: concentration of δ-tocotrienol in material entity def: "The concentration of δ-tocotrienol when measured in some material entity." [] synonym: "material entity δ-tocotrienol concentration" EXACT [] xref: INFOODs:TOCTRD xref: USDA_NDB:1131 is_a: CDNO:0200209 ! concentration of tocotrienol in material entity [Term] id: CDNO:0200214 name: concentration of vitamin K in material entity def: "The concentration of vitamin K when measured in some material entity." [] synonym: "material entity vitamin K concentration" EXACT [] xref: INFOODs:VITK xref: USDA_NDB:1183 xref: USDA_NDB:3006 is_a: CDNO:0200179 ! concentration of vitamin (molecular entity) in material entity [Term] id: CDNO:0200215 name: concentration of plant secondary metabolite in material entity def: "The concentration of plant secondary metabolite when measured in some material entity." [] synonym: "material entity plant secondary metabolite concentration" EXACT [] xref: USDA_NDB:3008 is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity [Term] id: CDNO:0200216 name: concentration of alkaloid in material entity def: "The concentration of alkaloid when measured in some material entity." [] synonym: "material entity alkaloid concentration" EXACT [] xref: USDA_NDB:3013 is_a: CDNO:0200268 ! concentration of flavonoids in material entity [Term] id: CDNO:0200217 name: concentration of caffeine in material entity def: "The concentration of caffeine when measured in some material entity." [] synonym: "material entity caffeine concentration" EXACT [] xref: INFOODs:CAFFN xref: USDA_NDB:1057 is_a: CDNO:0200216 ! concentration of alkaloid in material entity [Term] id: CDNO:0200218 name: concentration of mescaline in material entity def: "The concentration of mescaline when measured in some material entity." [] synonym: "material entity mescaline concentration" EXACT [] is_a: CDNO:0200216 ! concentration of alkaloid in material entity [Term] id: CDNO:0200219 name: concentration of theobromine in material entity def: "The concentration of theobromine when measured in some material entity." [] synonym: "material entity theobromine concentration" EXACT [] xref: INFOODs:THEBRN xref: USDA_NDB:1058 is_a: CDNO:0200216 ! concentration of alkaloid in material entity [Term] id: CDNO:0200220 name: concentration of phenols in material entity def: "The concentration of phenols when measured in some material entity." [] synonym: "material entity phenols concentration" EXACT [] xref: USDA_NDB:3019 is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity [Term] id: CDNO:0200221 name: concentration of polyphenol in material entity def: "The concentration of polyphenol when measured in some material entity." [] synonym: "material entity polyphenol concentration" EXACT [] xref: INFOODs:POLYPHENT xref: USDA_NDB:1209 is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200222 name: concentration of tannin in material entity def: "The concentration of tannin when measured in some material entity." [] synonym: "material entity tannin concentration" EXACT [] xref: INFOODs:TAN xref: USDA_NDB:3021 is_a: CDNO:0200221 ! concentration of polyphenol in material entity [Term] id: CDNO:0200223 name: concentration of chlorogenic acid in material entity def: "The concentration of chlorogenic acid when measured in some material entity." [] synonym: "material entity chlorogenic acid concentration" EXACT [] xref: INFOODs:CHLRAC xref: USDA_NDB:1030 is_a: CDNO:0200243 ! concentration of caffeic acid in material entity [Term] id: CDNO:0200224 name: concentration of proanthocyanidin in material entity def: "The concentration of proanthocyanidin when measured in some material entity." [] synonym: "material entity proanthocyanidin concentration" EXACT [] xref: INFOODs:PAPOLY xref: INFOODs:TAN xref: USDA_NDB:3017 is_a: CDNO:0200225 ! concentration of hydrolysable tannin in material entity is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200225 name: concentration of hydrolysable tannin in material entity def: "The concentration of hydrolysable tannin when measured in some material entity." [] synonym: "material entity hydrolysable tannin concentration" EXACT [] xref: INFOODs:TAN is_a: CDNO:0200222 ! concentration of tannin in material entity [Term] id: CDNO:0200226 name: concentration of ellagitannin in material entity def: "The concentration of ellagitannin when measured in some material entity." [] synonym: "material entity ellagitannin concentration" EXACT [] xref: INFOODs:ELLAC is_a: CDNO:0200225 ! concentration of hydrolysable tannin in material entity [Term] id: CDNO:0200227 name: concentration of gallotannin in material entity def: "The concentration of gallotannin when measured in some material entity." [] synonym: "material entity gallotannin concentration" EXACT [] is_a: CDNO:0200225 ! concentration of hydrolysable tannin in material entity [Term] id: CDNO:0200228 name: concentration of phlorotannin in material entity def: "The concentration of phlorotannin when measured in some material entity." [] synonym: "material entity phlorotannin concentration" EXACT [] is_a: CDNO:0200222 ! concentration of tannin in material entity [Term] id: CDNO:0200229 name: concentration of catechol in material entity def: "The concentration of catechol when measured in some material entity." [] synonym: "material entity catechol concentration" EXACT [] is_a: CDNO:0200750 ! concentration of benzenediols in material entity [Term] id: CDNO:0200230 name: concentration of phloroglucinol in material entity def: "The concentration of phloroglucinol when measured in some material entity." [] synonym: "material entity phloroglucinol concentration" EXACT [] is_a: CDNO:0200228 ! concentration of phlorotannin in material entity [Term] id: CDNO:0200231 name: concentration of (−)-epigallocatechin 3-gallate in material entity def: "The concentration of (−)-epigallocatechin 3-gallate when measured in some material entity." [] synonym: "material entity (−)-epigallocatechin 3-gallate concentration" EXACT [] xref: INFOODs:EPICATEGC xref: USDA_NDB:1368 is_a: CDNO:0200221 ! concentration of polyphenol in material entity is_a: CDNO:0200263 ! concentration of xanthones in material entity is_a: CDNO:0200319 ! concentration of catechin in material entity [Term] id: CDNO:0200232 name: concentration of phenolic acid in material entity def: "The concentration of phenolic acid when measured in some material entity." [] synonym: "material entity phenolic acid concentration" EXACT [] xref: USDA_NDB:3015 is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity [Term] id: CDNO:0200233 name: concentration of gallic acid in material entity def: "The concentration of gallic acid when measured in some material entity." [] synonym: "material entity gallic acid concentration" EXACT [] xref: INFOODs:GALLAC xref: USDA_NDB:1035 is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity [Term] id: CDNO:0200234 name: concentration of hydroxybenzoic acid in material entity def: "The concentration of hydroxybenzoic acid when measured in some material entity." [] synonym: "material entity hydroxybenzoic acid concentration" EXACT [] is_a: CDNO:0200232 ! concentration of phenolic acid in material entity [Term] id: CDNO:0200235 name: concentration of salicylic acid in material entity def: "The concentration of salicylic acid when measured in some material entity." [] synonym: "material entity salicylic acid concentration" EXACT [] xref: INFOODs:SALAC xref: USDA_NDB:1045 is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity is_a: CDNO:0200422 ! concentration of organic acid in material entity [Term] id: CDNO:0200236 name: concentration of hydroquinone O-β-D-glucopyranoside in material entity def: "The concentration of hydroquinone O-β-D-glucopyranoside when measured in some material entity." [] synonym: "material entity hydroquinone O-β-D-glucopyranoside concentration" EXACT [] is_a: CDNO:0200442 ! concentration of taurine in material entity [Term] id: CDNO:0200237 name: concentration of vanillic acid in material entity def: "The concentration of vanillic acid when measured in some material entity." [] synonym: "material entity vanillic acid concentration" EXACT [] xref: INFOODs:VANAC xref: USDA_NDB:1207 is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity [Term] id: CDNO:0200238 name: concentration of syringic acid in material entity def: "The concentration of syringic acid when measured in some material entity." [] synonym: "material entity syringic acid concentration" EXACT [] xref: INFOODs:SYRAC is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity [Term] id: CDNO:0200239 name: concentration of methyl ketone in material entity def: "The concentration of methyl ketone when measured in some material entity." [] synonym: "material entity methyl ketone concentration" EXACT [] is_a: CDNO:0200268 ! concentration of flavonoids in material entity [Term] id: CDNO:0200240 name: concentration of acetophenone in material entity def: "The concentration of acetophenone when measured in some material entity." [] synonym: "material entity acetophenone concentration" EXACT [] is_a: CDNO:0200239 ! concentration of methyl ketone in material entity [Term] id: CDNO:0200241 name: concentration of phenylacetic acid in material entity def: "The concentration of phenylacetic acid when measured in some material entity." [] synonym: "material entity phenylacetic acid concentration" EXACT [] is_a: CDNO:0200232 ! concentration of phenolic acid in material entity [Term] id: CDNO:0200242 name: concentration of hydroxycinnamic acid in material entity def: "The concentration of hydroxycinnamic acid when measured in some material entity." [] synonym: "material entity hydroxycinnamic acid concentration" EXACT [] xref: USDA_NDB:3014 is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity [Term] id: CDNO:0200243 name: concentration of caffeic acid in material entity def: "The concentration of caffeic acid when measured in some material entity." [] synonym: "material entity caffeic acid concentration" EXACT [] xref: INFOODs:CAFFAC xref: USDA_NDB:1201 is_a: CDNO:0200242 ! concentration of hydroxycinnamic acid in material entity [Term] id: CDNO:0200244 name: concentration of sinapic acid in material entity def: "The concentration of sinapic acid when measured in some material entity." [] synonym: "material entity sinapic acid concentration" EXACT [] xref: INFOODs:SINPAC is_a: CDNO:0200242 ! concentration of hydroxycinnamic acid in material entity [Term] id: CDNO:0200245 name: concentration of chromones in material entity def: "The concentration of chromones when measured in some material entity." [] synonym: "material entity chromones concentration" EXACT [] is_a: CDNO:0200242 ! concentration of hydroxycinnamic acid in material entity [Term] id: CDNO:0200246 name: concentration of Chicoric acid in material entity def: "The concentration of Chicoric acid when measured in some material entity." [] synonym: "material entity Chicoric acid concentration" EXACT [] is_a: CDNO:0200243 ! concentration of caffeic acid in material entity [Term] id: CDNO:0200247 name: concentration of coumaric acid in material entity def: "The concentration of coumaric acid when measured in some material entity." [] synonym: "material entity coumaric acid concentration" EXACT [] is_a: CDNO:0200242 ! concentration of hydroxycinnamic acid in material entity [Term] id: CDNO:0200248 name: concentration of 4-coumaric acid in material entity def: "The concentration of 4-coumaric acid when measured in some material entity." [] synonym: "material entity 4-coumaric acid concentration" EXACT [] xref: INFOODs:PCHOUAC is_a: CDNO:0200247 ! concentration of coumaric acid in material entity [Term] id: CDNO:0200249 name: concentration of 2-coumaric acid in material entity def: "The concentration of 2-coumaric acid when measured in some material entity." [] synonym: "material entity 2-coumaric acid concentration" EXACT [] is_a: CDNO:0200247 ! concentration of coumaric acid in material entity [Term] id: CDNO:0200250 name: concentration of 3-coumaric acid in material entity def: "The concentration of 3-coumaric acid when measured in some material entity." [] synonym: "material entity 3-coumaric acid concentration" EXACT [] is_a: CDNO:0200247 ! concentration of coumaric acid in material entity [Term] id: CDNO:0200251 name: concentration of ferulic acid in material entity def: "The concentration of ferulic acid when measured in some material entity." [] synonym: "material entity ferulic acid concentration" EXACT [] xref: INFOODs:FERAC xref: USDA_NDB:1204 is_a: CDNO:0200242 ! concentration of hydroxycinnamic acid in material entity [Term] id: CDNO:0200252 name: concentration of scopoletin in material entity def: "The concentration of scopoletin when measured in some material entity." [] synonym: "material entity scopoletin concentration" EXACT [] is_a: CDNO:0200901 ! concentration of coumarin in material entity [Term] id: CDNO:0200253 name: concentration of phenylpropane in material entity def: "The concentration of phenylpropane when measured in some material entity." [] synonym: "material entity phenylpropane concentration" EXACT [] is_a: CDNO:0200242 ! concentration of hydroxycinnamic acid in material entity [Term] id: CDNO:0200254 name: concentration of naphthoquinone in material entity def: "The concentration of naphthoquinone when measured in some material entity." [] synonym: "material entity naphthoquinone concentration" EXACT [] is_a: CDNO:0200268 ! concentration of flavonoids in material entity [Term] id: CDNO:0200255 name: concentration of 1,2-napthoquinone in material entity def: "The concentration of 1,2-napthoquinone when measured in some material entity." [] synonym: "material entity 1,2-napthoquinone concentration" EXACT [] is_a: CDNO:0200254 ! concentration of naphthoquinone in material entity [Term] id: CDNO:0200256 name: concentration of 1,4-napthoquinone in material entity def: "The concentration of 1,4-napthoquinone when measured in some material entity." [] synonym: "material entity 1,4-napthoquinone concentration" EXACT [] is_a: CDNO:0200254 ! concentration of naphthoquinone in material entity [Term] id: CDNO:0200257 name: concentration of juglone in material entity def: "The concentration of juglone when measured in some material entity." [] synonym: "material entity juglone concentration" EXACT [] is_a: CDNO:0200256 ! concentration of 1,4-napthoquinone in material entity [Term] id: CDNO:0200258 name: concentration of stilbenoid in material entity def: "The concentration of stilbenoid when measured in some material entity." [] synonym: "material entity stilbenoid concentration" EXACT [] is_a: CDNO:0200259 ! concentration of stilbene in material entity [Term] id: CDNO:0200259 name: concentration of stilbene in material entity def: "The concentration of stilbene when measured in some material entity." [] synonym: "material entity stilbene concentration" EXACT [] is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity [Term] id: CDNO:0200260 name: concentration of anthraquinone in material entity def: "The concentration of anthraquinone when measured in some material entity." [] synonym: "material entity anthraquinone concentration" EXACT [] is_a: CDNO:0200268 ! concentration of flavonoids in material entity [Term] id: CDNO:0200261 name: concentration of aglycone in material entity def: "The concentration of aglycone when measured in some material entity." [] synonym: "material entity aglycone concentration" EXACT [] is_a: CDNO:0200260 ! concentration of anthraquinone in material entity [Term] id: CDNO:0200262 name: concentration of emodin in material entity def: "The concentration of emodin when measured in some material entity." [] synonym: "material entity emodin concentration" EXACT [] is_a: CDNO:0200260 ! concentration of anthraquinone in material entity [Term] id: CDNO:0200263 name: concentration of xanthones in material entity def: "The concentration of xanthones when measured in some material entity." [] synonym: "material entity xanthones concentration" EXACT [] is_a: CDNO:0200268 ! concentration of flavonoids in material entity [Term] id: CDNO:0200264 name: concentration of simple oxygenated xanthones in material entity def: "The concentration of simple oxygenated xanthones when measured in some material entity." [] synonym: "material entity simple oxygenated xanthones concentration" EXACT [] is_a: CDNO:0200263 ! concentration of xanthones in material entity [Term] id: CDNO:0200265 name: concentration of xanthone glycoside in material entity def: "The concentration of xanthone glycoside when measured in some material entity." [] synonym: "material entity xanthone glycoside concentration" EXACT [] is_a: CDNO:0200263 ! concentration of xanthones in material entity [Term] id: CDNO:0200266 name: concentration of prenylated and related xanthones in material entity def: "The concentration of prenylated and related xanthones when measured in some material entity." [] synonym: "material entity prenylated and related xanthones concentration" EXACT [] is_a: CDNO:0200263 ! concentration of xanthones in material entity [Term] id: CDNO:0200267 name: concentration of xanthonolignoid in material entity def: "The concentration of xanthonolignoid when measured in some material entity." [] synonym: "material entity xanthonolignoid concentration" EXACT [] is_a: CDNO:0200263 ! concentration of xanthones in material entity [Term] id: CDNO:0200268 name: concentration of flavonoids in material entity def: "The concentration of flavonoids when measured in some material entity." [] synonym: "material entity flavonoids concentration" EXACT [] xref: INFOODs:FLAVD xref: USDA_NDB:1347 is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity [Term] id: CDNO:0200269 name: concentration of flavonoid in material entity def: "The concentration of flavonoid when measured in some material entity." [] synonym: "material entity flavonoid concentration" EXACT [] xref: INFOODs:FLAVD xref: USDA_NDBex:1347 is_a: CDNO:0200268 ! concentration of flavonoids in material entity [Term] id: CDNO:0200270 name: concentration of malvidin in material entity def: "The concentration of malvidin when measured in some material entity." [] synonym: "material entity malvidin concentration" EXACT [] xref: INFOODs:MALVIDIN xref: USDA_NDB:1358 is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200271 name: concentration of kaempferol in material entity def: "The concentration of kaempferol when measured in some material entity." [] synonym: "material entity kaempferol concentration" EXACT [] xref: INFOODs:KAEMF xref: USDA_NDB:1388 is_a: CDNO:0200826 ! concentration of flavonols in material entity [Term] id: CDNO:0200272 name: concentration of flavan in material entity def: "The concentration of flavan when measured in some material entity." [] synonym: "material entity flavan concentration" EXACT [] xref: USDA_NDB:1362 is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200273 name: concentration of flavanone in material entity def: "The concentration of flavanone when measured in some material entity." [] synonym: "material entity flavanone concentration" EXACT [] xref: USDA_NDB:1372 is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200274 name: concentration of 6-prenylnaringenin in material entity def: "The concentration of 6-prenylnaringenin when measured in some material entity." [] synonym: "material entity 6-prenylnaringenin concentration" EXACT [] is_a: CDNO:0200273 ! concentration of flavanone in material entity [Term] id: CDNO:0200275 name: concentration of sophoraflavanone B in material entity def: "The concentration of sophoraflavanone B when measured in some material entity." [] synonym: "material entity sophoraflavanone B concentration" EXACT [] is_a: CDNO:0200273 ! concentration of flavanone in material entity [Term] id: CDNO:0200276 name: concentration of eriocitrin in material entity def: "The concentration of eriocitrin when measured in some material entity." [] synonym: "material entity eriocitrin concentration" EXACT [] is_a: CDNO:0200277 ! concentration of eriodictyol in material entity [Term] id: CDNO:0200277 name: concentration of eriodictyol in material entity def: "The concentration of eriodictyol when measured in some material entity." [] synonym: "material entity eriodictyol concentration" EXACT [] xref: USDA_NDB:1373 is_a: CDNO:0200273 ! concentration of flavanone in material entity [Term] id: CDNO:0200278 name: concentration of hesperetin in material entity def: "The concentration of hesperetin when measured in some material entity." [] synonym: "material entity hesperetin concentration" EXACT [] xref: INFOODs:HESPT xref: USDA_NDB:1374 is_a: CDNO:0200273 ! concentration of flavanone in material entity [Term] id: CDNO:0200279 name: concentration of hesperidin in material entity def: "The concentration of hesperidin when measured in some material entity." [] synonym: "material entity hesperidin concentration" EXACT [] xref: INFOODs:HESPD is_a: CDNO:0200278 ! concentration of hesperetin in material entity [Term] id: CDNO:0200280 name: concentration of homoeriodictyol in material entity def: "The concentration of homoeriodictyol when measured in some material entity." [] synonym: "material entity homoeriodictyol concentration" EXACT [] is_a: CDNO:0200273 ! concentration of flavanone in material entity [Term] id: CDNO:0200281 name: concentration of 4'-methoxy-5,7-dihydroxyflavanone in material entity def: "The concentration of 4'-methoxy-5,7-dihydroxyflavanone when measured in some material entity." [] synonym: "material entity 4'-methoxy-5,7-dihydroxyflavanone concentration" EXACT [] xref: USDA_NDB:1375 is_a: CDNO:0200273 ! concentration of flavanone in material entity [Term] id: CDNO:0200282 name: concentration of naringenin in material entity def: "The concentration of naringenin when measured in some material entity." [] synonym: "material entity naringenin concentration" EXACT [] xref: INFOODs:NARING xref: USDA_NDB:1377 is_a: CDNO:0200847 ! concentration of hydroxyflavanone in material entity [Term] id: CDNO:0200283 name: concentration of naringin in material entity def: "The concentration of naringin when measured in some material entity." [] synonym: "material entity naringin concentration" EXACT [] xref: INFOODs:NARIN is_a: CDNO:0200273 ! concentration of flavanone in material entity [Term] id: CDNO:0200284 name: concentration of narirutin in material entity def: "The concentration of narirutin when measured in some material entity." [] synonym: "material entity narirutin concentration" EXACT [] xref: INFOODs:NARIR is_a: CDNO:0200273 ! concentration of flavanone in material entity [Term] id: CDNO:0200285 name: concentration of neoeriocitrin in material entity def: "The concentration of neoeriocitrin when measured in some material entity." [] synonym: "material entity neoeriocitrin concentration" EXACT [] is_a: CDNO:0200277 ! concentration of eriodictyol in material entity [Term] id: CDNO:0200286 name: concentration of neohesperidin in material entity def: "The concentration of neohesperidin when measured in some material entity." [] synonym: "material entity neohesperidin concentration" EXACT [] is_a: CDNO:0200278 ! concentration of hesperetin in material entity [Term] id: CDNO:0200287 name: concentration of pinocembrin in material entity def: "The concentration of pinocembrin when measured in some material entity." [] synonym: "material entity pinocembrin concentration" EXACT [] is_a: CDNO:0200273 ! concentration of flavanone in material entity [Term] id: CDNO:0200288 name: concentration of (2S)-poncirin in material entity def: "The concentration of (2S)-poncirin when measured in some material entity." [] synonym: "material entity (2S)-poncirin concentration" EXACT [] is_a: CDNO:0200281 ! concentration of 4'-methoxy-5,7-dihydroxyflavanone in material entity [Term] id: CDNO:0200289 name: concentration of sakuranetin in material entity def: "The concentration of sakuranetin when measured in some material entity." [] synonym: "material entity sakuranetin concentration" EXACT [] is_a: CDNO:0200273 ! concentration of flavanone in material entity [Term] id: CDNO:0200290 name: concentration of flavone in material entity def: "The concentration of flavone when measured in some material entity." [] synonym: "material entity flavone concentration" EXACT [] xref: USDA_NDB:1378 is_a: CDNO:0200794 ! concentration of flavones in material entity [Term] id: CDNO:0200291 name: concentration of 6-hydroxyluteolin in material entity def: "The concentration of 6-hydroxyluteolin when measured in some material entity." [] synonym: "material entity 6-hydroxyluteolin concentration" EXACT [] is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200292 name: concentration of 6-hydroxyluteolin 7-O-laminaribioside in material entity def: "The concentration of 6-hydroxyluteolin 7-O-laminaribioside when measured in some material entity." [] synonym: "material entity 6-hydroxyluteolin 7-O-laminaribioside concentration" EXACT [] is_a: CDNO:0200291 ! concentration of 6-hydroxyluteolin in material entity [Term] id: CDNO:0200293 name: concentration of 4',7-dihydroxyflavone in material entity def: "The concentration of 4',7-dihydroxyflavone when measured in some material entity." [] synonym: "material entity 4',7-dihydroxyflavone concentration" EXACT [] is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200294 name: concentration of apigenin in material entity def: "The concentration of apigenin when measured in some material entity." [] synonym: "material entity apigenin concentration" EXACT [] xref: INFOODs:APIGEN xref: USDA_NDB:1379 is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200295 name: concentration of baicalein in material entity def: "The concentration of baicalein when measured in some material entity." [] synonym: "material entity baicalein concentration" EXACT [] is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200296 name: concentration of chrysin in material entity def: "The concentration of chrysin when measured in some material entity." [] synonym: "material entity chrysin concentration" EXACT [] is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200297 name: concentration of cirsilineol in material entity def: "The concentration of cirsilineol when measured in some material entity." [] synonym: "material entity cirsilineol concentration" EXACT [] is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200298 name: concentration of cirsimaritin in material entity def: "The concentration of cirsimaritin when measured in some material entity." [] synonym: "material entity cirsimaritin concentration" EXACT [] is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200299 name: concentration of diosmin in material entity def: "The concentration of diosmin when measured in some material entity." [] synonym: "material entity diosmin concentration" EXACT [] is_a: CDNO:0200795 ! concentration of diosmetin in material entity [Term] id: CDNO:0200300 name: concentration of dihydromyricetin in material entity def: "The concentration of dihydromyricetin when measured in some material entity." [] synonym: "material entity dihydromyricetin concentration" EXACT [] is_a: CDNO:0200849 ! concentration of flavanonol in material entity [Term] id: CDNO:0200301 name: concentration of eupatorin in material entity def: "The concentration of eupatorin when measured in some material entity." [] synonym: "material entity eupatorin concentration" EXACT [] is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200302 name: concentration of gardenin B in material entity def: "The concentration of gardenin B when measured in some material entity." [] synonym: "material entity gardenin B concentration" EXACT [] is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200303 name: concentration of geraldone in material entity def: "The concentration of geraldone when measured in some material entity." [] synonym: "material entity geraldone concentration" EXACT [] is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200304 name: concentration of hispidulin in material entity def: "The concentration of hispidulin when measured in some material entity." [] synonym: "material entity hispidulin concentration" EXACT [] is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200305 name: concentration of isovitexin in material entity def: "The concentration of isovitexin when measured in some material entity." [] synonym: "material entity isovitexin concentration" EXACT [] is_a: CDNO:0200294 ! concentration of apigenin in material entity [Term] id: CDNO:0200306 name: concentration of jaceosidin in material entity def: "The concentration of jaceosidin when measured in some material entity." [] synonym: "material entity jaceosidin concentration" EXACT [] is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200307 name: concentration of luteolin in material entity def: "The concentration of luteolin when measured in some material entity." [] synonym: "material entity luteolin concentration" EXACT [] xref: INFOODs:LUTEOL xref: USDA_NDB:1382 is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200308 name: concentration of luteolin 7-O-β-D-glucoside(1−) in material entity def: "The concentration of luteolin 7-O-β-D-glucoside(1−) when measured in some material entity." [] synonym: "material entity luteolin 7-O-β-D-glucoside(1−) concentration" EXACT [] is_a: CDNO:0200307 ! concentration of luteolin in material entity [Term] id: CDNO:0200309 name: concentration of myricitrin in material entity def: "The concentration of myricitrin when measured in some material entity." [] synonym: "material entity myricitrin concentration" EXACT [] is_a: CDNO:0200796 ! concentration of myricetin in material entity [Term] id: CDNO:0200310 name: concentration of nobiletin in material entity def: "The concentration of nobiletin when measured in some material entity." [] synonym: "material entity nobiletin concentration" EXACT [] xref: USDA_NDB:1383 is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200311 name: concentration of quercetin in material entity def: "The concentration of quercetin when measured in some material entity." [] synonym: "material entity quercetin concentration" EXACT [] xref: INFOODs:QUERCE xref: USDA_NDB:1391 is_a: CDNO:0200826 ! concentration of flavonols in material entity [Term] id: CDNO:0200312 name: concentration of apigenin 7-O-neohesperidoside in material entity def: "The concentration of apigenin 7-O-neohesperidoside when measured in some material entity." [] synonym: "material entity apigenin 7-O-neohesperidoside concentration" EXACT [] is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200313 name: concentration of scutellarein in material entity def: "The concentration of scutellarein when measured in some material entity." [] synonym: "material entity scutellarein concentration" EXACT [] is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200314 name: concentration of sinensetin in material entity def: "The concentration of sinensetin when measured in some material entity." [] synonym: "material entity sinensetin concentration" EXACT [] xref: USDA_NDB:1384 is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200315 name: concentration of tangeretin in material entity def: "The concentration of tangeretin when measured in some material entity." [] synonym: "material entity tangeretin concentration" EXACT [] xref: INFOODs:TANGER xref: USDA_NDB:1385 is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200316 name: concentration of vitexin in material entity def: "The concentration of vitexin when measured in some material entity." [] synonym: "material entity vitexin concentration" EXACT [] is_a: CDNO:0200294 ! concentration of apigenin in material entity [Term] id: CDNO:0200317 name: concentration of dihydroflavonols in material entity def: "The concentration of dihydroflavonols when measured in some material entity." [] synonym: "material entity dihydroflavonols concentration" EXACT [] is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200318 name: concentration of hydroxyflavan in material entity def: "The concentration of hydroxyflavan when measured in some material entity." [] synonym: "material entity hydroxyflavan concentration" EXACT [] is_a: CDNO:0200272 ! concentration of flavan in material entity [Term] id: CDNO:0200319 name: concentration of catechin in material entity def: "The concentration of catechin when measured in some material entity." [] synonym: "material entity catechin concentration" EXACT [] xref: INFOODs:CATEC xref: INFOODs:CATECT xref: USDA_NDB:1364 is_a: CDNO:0200318 ! concentration of hydroxyflavan in material entity [Term] id: CDNO:0200320 name: concentration of (+)-catechin 3-O-gallate in material entity def: "The concentration of (+)-catechin 3-O-gallate when measured in some material entity." [] synonym: "material entity (+)-catechin 3-O-gallate concentration" EXACT [] is_a: CDNO:0200319 ! concentration of catechin in material entity [Term] id: CDNO:0200321 name: concentration of (+)-gallocatechin in material entity def: "The concentration of (+)-gallocatechin when measured in some material entity." [] synonym: "material entity (+)-gallocatechin concentration" EXACT [] xref: INFOODs:GALCATEGC is_a: CDNO:0200319 ! concentration of catechin in material entity [Term] id: CDNO:0200322 name: concentration of (-)-epicatechin in material entity def: "The concentration of (-)-epicatechin when measured in some material entity." [] synonym: "material entity (-)-epicatechin concentration" EXACT [] xref: INFOODs:EPICATEC is_a: CDNO:0200319 ! concentration of catechin in material entity [Term] id: CDNO:0200323 name: concentration of (+)-epicatechin in material entity def: "The concentration of (+)-epicatechin when measured in some material entity." [] synonym: "material entity (+)-epicatechin concentration" EXACT [] xref: INFOODs:EPICATEC is_a: CDNO:0200319 ! concentration of catechin in material entity [Term] id: CDNO:0200324 name: concentration of (-)-gallocatechin in material entity def: "The concentration of (-)-gallocatechin when measured in some material entity." [] synonym: "material entity (-)-gallocatechin concentration" EXACT [] xref: INFOODs:GALCATEGC is_a: CDNO:0200319 ! concentration of catechin in material entity [Term] id: CDNO:0200325 name: concentration of (-)-epicatechin-3-O-gallate in material entity def: "The concentration of (-)-epicatechin-3-O-gallate when measured in some material entity." [] synonym: "material entity (-)-epicatechin-3-O-gallate concentration" EXACT [] xref: INFOODs:EPICATECG3 is_a: CDNO:0200319 ! concentration of catechin in material entity [Term] id: CDNO:0200326 name: concentration of (-)-epigallocatechin in material entity def: "The concentration of (-)-epigallocatechin when measured in some material entity." [] synonym: "material entity (-)-epigallocatechin concentration" EXACT [] xref: INFOODs:EPICATEGC is_a: CDNO:0200319 ! concentration of catechin in material entity [Term] id: CDNO:0200327 name: concentration of 3'-O-methylepicatechin in material entity def: "The concentration of 3'-O-methylepicatechin when measured in some material entity." [] synonym: "material entity 3'-O-methylepicatechin concentration" EXACT [] is_a: CDNO:0200319 ! concentration of catechin in material entity [Term] id: CDNO:0200328 name: concentration of 4'-O-methylepigallocatechin-3-O-gallate in material entity def: "The concentration of 4'-O-methylepigallocatechin-3-O-gallate when measured in some material entity." [] synonym: "material entity 4'-O-methylepigallocatechin-3-O-gallate concentration" EXACT [] is_a: CDNO:0200319 ! concentration of catechin in material entity [Term] id: CDNO:0200329 name: concentration of 4'-O-methylepigallocatechin in material entity def: "The concentration of 4'-O-methylepigallocatechin when measured in some material entity." [] synonym: "material entity 4'-O-methylepigallocatechin concentration" EXACT [] is_a: CDNO:0200319 ! concentration of catechin in material entity [Term] id: CDNO:0200331 name: concentration of cinnamtannin A2 in material entity def: "The concentration of cinnamtannin A2 when measured in some material entity." [] synonym: "material entity cinnamtannin A2 concentration" EXACT [] is_a: CDNO:0200224 ! concentration of proanthocyanidin in material entity [Term] id: CDNO:0200332 name: concentration of procyanidin in material entity def: "The concentration of procyanidin when measured in some material entity." [] synonym: "material entity procyanidin concentration" EXACT [] xref: INFOODs:PROCYA is_a: CDNO:0200224 ! concentration of proanthocyanidin in material entity [Term] id: CDNO:0200333 name: concentration of procyanidin B1 in material entity def: "The concentration of procyanidin B1 when measured in some material entity." [] synonym: "material entity procyanidin B1 concentration" EXACT [] is_a: CDNO:0200332 ! concentration of procyanidin in material entity [Term] id: CDNO:0200334 name: concentration of procyanidin B2 in material entity def: "The concentration of procyanidin B2 when measured in some material entity." [] synonym: "material entity procyanidin B2 concentration" EXACT [] is_a: CDNO:0200332 ! concentration of procyanidin in material entity [Term] id: CDNO:0200335 name: concentration of procyanidin B3 in material entity def: "The concentration of procyanidin B3 when measured in some material entity." [] synonym: "material entity procyanidin B3 concentration" EXACT [] is_a: CDNO:0200332 ! concentration of procyanidin in material entity [Term] id: CDNO:0200336 name: concentration of procyanidin B4 in material entity def: "The concentration of procyanidin B4 when measured in some material entity." [] synonym: "material entity procyanidin B4 concentration" EXACT [] is_a: CDNO:0200332 ! concentration of procyanidin in material entity [Term] id: CDNO:0200337 name: concentration of procyanidin B5 in material entity def: "The concentration of procyanidin B5 when measured in some material entity." [] synonym: "material entity procyanidin B5 concentration" EXACT [] is_a: CDNO:0200332 ! concentration of procyanidin in material entity [Term] id: CDNO:0200338 name: concentration of procyanidin B6 in material entity def: "The concentration of procyanidin B6 when measured in some material entity." [] synonym: "material entity procyanidin B6 concentration" EXACT [] is_a: CDNO:0200332 ! concentration of procyanidin in material entity [Term] id: CDNO:0200339 name: concentration of procyanidin C1 in material entity def: "The concentration of procyanidin C1 when measured in some material entity." [] synonym: "material entity procyanidin C1 concentration" EXACT [] is_a: CDNO:0200332 ! concentration of procyanidin in material entity [Term] id: CDNO:0200340 name: concentration of procyanidin C2 in material entity def: "The concentration of procyanidin C2 when measured in some material entity." [] synonym: "material entity procyanidin C2 concentration" EXACT [] is_a: CDNO:0200332 ! concentration of procyanidin in material entity [Term] id: CDNO:0200341 name: concentration of theaflavin in material entity def: "The concentration of theaflavin when measured in some material entity." [] synonym: "material entity theaflavin concentration" EXACT [] xref: USDA_NDB:1370 is_a: CDNO:0200224 ! concentration of proanthocyanidin in material entity [Term] id: CDNO:0200342 name: concentration of peltogynoid in material entity def: "The concentration of peltogynoid when measured in some material entity." [] synonym: "material entity peltogynoid concentration" EXACT [] is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200343 name: concentration of dihydrochalcones in material entity def: "The concentration of dihydrochalcones when measured in some material entity." [] synonym: "material entity dihydrochalcones concentration" EXACT [] is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200344 name: concentration of 3-hydroxyphloretin 2'-O-xylosylglucoside in material entity def: "The concentration of 3-hydroxyphloretin 2'-O-xylosylglucoside when measured in some material entity." [] synonym: "material entity 3-hydroxyphloretin 2'-O-xylosylglucoside concentration" EXACT [] is_a: CDNO:0200343 ! concentration of dihydrochalcones in material entity [Term] id: CDNO:0200345 name: concentration of phloretin in material entity def: "The concentration of phloretin when measured in some material entity." [] synonym: "material entity phloretin concentration" EXACT [] is_a: CDNO:0200343 ! concentration of dihydrochalcones in material entity [Term] id: CDNO:0200346 name: concentration of phlorizin in material entity def: "The concentration of phlorizin when measured in some material entity." [] synonym: "material entity phlorizin concentration" EXACT [] is_a: CDNO:0200343 ! concentration of dihydrochalcones in material entity [Term] id: CDNO:0200347 name: concentration of chalcones in material entity def: "The concentration of chalcones when measured in some material entity." [] synonym: "material entity chalcones concentration" EXACT [] is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200348 name: concentration of butein in material entity def: "The concentration of butein when measured in some material entity." [] synonym: "material entity butein concentration" EXACT [] is_a: CDNO:0200347 ! concentration of chalcones in material entity [Term] id: CDNO:0200349 name: concentration of xanthohumol in material entity def: "The concentration of xanthohumol when measured in some material entity." [] synonym: "material entity xanthohumol concentration" EXACT [] is_a: CDNO:0200347 ! concentration of chalcones in material entity [Term] id: CDNO:0200350 name: concentration of aurone in material entity def: "The concentration of aurone when measured in some material entity." [] synonym: "material entity aurone concentration" EXACT [] is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200351 name: concentration of anthocyanidin in material entity def: "The concentration of anthocyanidin when measured in some material entity." [] synonym: "material entity anthocyanidin concentration" EXACT [] xref: INFOODs:ANTCYAN xref: USDA_NDB:1348 is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200352 name: concentration of cyanidin cation in material entity def: "The concentration of cyanidin cation when measured in some material entity." [] synonym: "material entity cyanidin cation concentration" EXACT [] xref: INFOODs:CYAD is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200353 name: concentration of cyanidin 3-O-β-D-galactoside in material entity def: "The concentration of cyanidin 3-O-β-D-galactoside when measured in some material entity." [] synonym: "material entity cyanidin 3-O-β-D-galactoside concentration" EXACT [] is_a: CDNO:0200351 ! concentration of anthocyanidin in material entity is_a: CDNO:0200360 ! concentration of anthocyanin in material entity [Term] id: CDNO:0200354 name: concentration of cyanidin 3-O-rutinoside in material entity def: "The concentration of cyanidin 3-O-rutinoside when measured in some material entity." [] synonym: "material entity cyanidin 3-O-rutinoside concentration" EXACT [] is_a: CDNO:0200360 ! concentration of anthocyanin in material entity [Term] id: CDNO:0200355 name: concentration of cyanidin 3-O-β-D-sambubioside in material entity def: "The concentration of cyanidin 3-O-β-D-sambubioside when measured in some material entity." [] synonym: "material entity cyanidin 3-O-β-D-sambubioside concentration" EXACT [] is_a: CDNO:0200351 ! concentration of anthocyanidin in material entity is_a: CDNO:0200360 ! concentration of anthocyanin in material entity [Term] id: CDNO:0200356 name: concentration of Cyanidin 3-O-sophoroside in material entity def: "The concentration of Cyanidin 3-O-sophoroside when measured in some material entity." [] synonym: "material entity Cyanidin 3-O-sophoroside concentration" EXACT [] is_a: CDNO:0200360 ! concentration of anthocyanin in material entity [Term] id: CDNO:0200357 name: concentration of isopeonidin 3-rutinoside in material entity def: "The concentration of isopeonidin 3-rutinoside when measured in some material entity." [] synonym: "material entity isopeonidin 3-rutinoside concentration" EXACT [] is_a: CDNO:0200360 ! concentration of anthocyanin in material entity is_a: CDNO:0200846 ! concentration of peonidin in material entity [Term] id: CDNO:0200358 name: concentration of pelargonidin in material entity def: "The concentration of pelargonidin when measured in some material entity." [] synonym: "material entity pelargonidin concentration" EXACT [] xref: USDA_NDB:1359 is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200359 name: concentration of pelargonidin 3-O-rutinoside in material entity def: "The concentration of pelargonidin 3-O-rutinoside when measured in some material entity." [] synonym: "material entity pelargonidin 3-O-rutinoside concentration" EXACT [] is_a: CDNO:0200360 ! concentration of anthocyanin in material entity [Term] id: CDNO:0200360 name: concentration of anthocyanin in material entity def: "The concentration of anthocyanin when measured in some material entity." [] synonym: "material entity anthocyanin concentration" EXACT [] xref: USDA_NDB:3018 is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200361 name: concentration of anthocyanin chlorides in material entity def: "The concentration of anthocyanin chlorides when measured in some material entity." [] synonym: "material entity anthocyanin chlorides concentration" EXACT [] is_a: CDNO:0200360 ! concentration of anthocyanin in material entity [Term] id: CDNO:0200362 name: concentration of cyanidin 3-O-β-D-galactoside chloride in material entity def: "The concentration of cyanidin 3-O-β-D-galactoside chloride when measured in some material entity." [] synonym: "material entity cyanidin 3-O-β-D-galactoside chloride concentration" EXACT [] is_a: CDNO:0200361 ! concentration of anthocyanin chlorides in material entity [Term] id: CDNO:0200363 name: concentration of cyanidin 3-O-rutinoside chloride in material entity def: "The concentration of cyanidin 3-O-rutinoside chloride when measured in some material entity." [] synonym: "material entity cyanidin 3-O-rutinoside chloride concentration" EXACT [] is_a: CDNO:0200361 ! concentration of anthocyanin chlorides in material entity [Term] id: CDNO:0200364 name: concentration of cyanin chloride in material entity def: "The concentration of cyanin chloride when measured in some material entity." [] synonym: "material entity cyanin chloride concentration" EXACT [] is_a: CDNO:0200361 ! concentration of anthocyanin chlorides in material entity [Term] id: CDNO:0200365 name: concentration of pelargonidin 3-O-β-D-glucoside chloride in material entity def: "The concentration of pelargonidin 3-O-β-D-glucoside chloride when measured in some material entity." [] synonym: "material entity pelargonidin 3-O-β-D-glucoside chloride concentration" EXACT [] is_a: CDNO:0200361 ! concentration of anthocyanin chlorides in material entity [Term] id: CDNO:0200366 name: concentration of β-D-glucoside in material entity def: "The concentration of β-D-glucoside when measured in some material entity." [] synonym: "material entity β-D-glucoside concentration" EXACT [] is_a: CDNO:0200360 ! concentration of anthocyanin in material entity [Term] id: CDNO:0200367 name: concentration of delphinidin 3-O-β-D-glucoside in material entity def: "The concentration of delphinidin 3-O-β-D-glucoside when measured in some material entity." [] synonym: "material entity delphinidin 3-O-β-D-glucoside concentration" EXACT [] is_a: CDNO:0200845 ! concentration of delphinidin in material entity [Term] id: CDNO:0200368 name: concentration of petunidin 3-O-β-D-glucoside in material entity def: "The concentration of petunidin 3-O-β-D-glucoside when measured in some material entity." [] synonym: "material entity petunidin 3-O-β-D-glucoside concentration" EXACT [] is_a: CDNO:0200834 ! concentration of petunidin in material entity [Term] id: CDNO:0200369 name: concentration of malvidin 3-O-β-D-glucoside in material entity def: "The concentration of malvidin 3-O-β-D-glucoside when measured in some material entity." [] synonym: "material entity malvidin 3-O-β-D-glucoside concentration" EXACT [] is_a: CDNO:0200832 ! concentration of anthocyanin cation in material entity [Term] id: CDNO:0200370 name: concentration of isoflavonoid in material entity def: "The concentration of isoflavonoid when measured in some material entity." [] synonym: "material entity isoflavonoid concentration" EXACT [] xref: INFOODs:ISOFLVND is_a: CDNO:0200268 ! concentration of flavonoids in material entity [Term] id: CDNO:0200371 name: concentration of isoflavans in material entity def: "The concentration of isoflavans when measured in some material entity." [] synonym: "material entity isoflavans concentration" EXACT [] is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity [Term] id: CDNO:0200372 name: concentration of isoflavanone in material entity def: "The concentration of isoflavanone when measured in some material entity." [] synonym: "material entity isoflavanone concentration" EXACT [] is_a: CDNO:0200371 ! concentration of isoflavans in material entity [Term] id: CDNO:0200373 name: concentration of isoflavones in material entity def: "The concentration of isoflavones when measured in some material entity." [] synonym: "material entity isoflavones concentration" EXACT [] xref: USDA_NDB:1343 is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity [Term] id: CDNO:0200374 name: concentration of hydroxyisoflavone in material entity def: "The concentration of hydroxyisoflavone when measured in some material entity." [] synonym: "material entity hydroxyisoflavone concentration" EXACT [] is_a: CDNO:0200373 ! concentration of isoflavones in material entity [Term] id: CDNO:0200375 name: concentration of daidzein in material entity def: "The concentration of daidzein when measured in some material entity." [] synonym: "material entity daidzein concentration" EXACT [] xref: INFOODs:DDZEIN xref: USDA_NDB:1340 is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity [Term] id: CDNO:0200376 name: concentration of genistein in material entity def: "The concentration of genistein when measured in some material entity." [] synonym: "material entity genistein concentration" EXACT [] xref: INFOODs:GNSTEIN xref: USDA_NDB:1341 is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity [Term] id: CDNO:0200377 name: concentration of glycitein in material entity def: "The concentration of glycitein when measured in some material entity." [] synonym: "material entity glycitein concentration" EXACT [] xref: INFOODs:GLYCTEIN is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity [Term] id: CDNO:0200378 name: concentration of glucoside in material entity def: "The concentration of glucoside when measured in some material entity." [] synonym: "material entity glucoside concentration" EXACT [] is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity [Term] id: CDNO:0200379 name: concentration of daidzein 7-O-β-D-glucoside in material entity def: "The concentration of daidzein 7-O-β-D-glucoside when measured in some material entity." [] synonym: "material entity daidzein 7-O-β-D-glucoside concentration" EXACT [] is_a: CDNO:0200375 ! concentration of daidzein in material entity [Term] id: CDNO:0200380 name: concentration of genistein 7-O-β-D-glucoside in material entity def: "The concentration of genistein 7-O-β-D-glucoside when measured in some material entity." [] synonym: "material entity genistein 7-O-β-D-glucoside concentration" EXACT [] xref: INFOODs:GNSTIN is_a: CDNO:0200376 ! concentration of genistein in material entity [Term] id: CDNO:0200381 name: concentration of glycitin in material entity def: "The concentration of glycitin when measured in some material entity." [] synonym: "material entity glycitin concentration" EXACT [] xref: INFOODs:GLYCTN xref: USDA_NDB:2051 is_a: CDNO:0200377 ! concentration of glycitein in material entity [Term] id: CDNO:0200382 name: concentration of glycosyloxyisoflavone in material entity def: "The concentration of glycosyloxyisoflavone when measured in some material entity." [] synonym: "material entity glycosyloxyisoflavone concentration" EXACT [] is_a: CDNO:0200373 ! concentration of isoflavones in material entity [Term] id: CDNO:0200383 name: concentration of malonyldaidzin in material entity def: "The concentration of malonyldaidzin when measured in some material entity." [] synonym: "material entity malonyldaidzin concentration" EXACT [] xref: INFOODs:DAIDZNM is_a: CDNO:0200375 ! concentration of daidzein in material entity [Term] id: CDNO:0200384 name: concentration of malonylgenistin in material entity def: "The concentration of malonylgenistin when measured in some material entity." [] synonym: "material entity malonylgenistin concentration" EXACT [] xref: INFOODs:GNSTINM is_a: CDNO:0200376 ! concentration of genistein in material entity [Term] id: CDNO:0200385 name: concentration of malonylglycitin in material entity def: "The concentration of malonylglycitin when measured in some material entity." [] synonym: "material entity malonylglycitin concentration" EXACT [] xref: INFOODs:GLYCTNM is_a: CDNO:0200377 ! concentration of glycitein in material entity [Term] id: CDNO:0200386 name: concentration of glycitein 7-(6-O-acetyl-β-D-glucoside) in material entity def: "The concentration of glycitein 7-(6-O-acetyl-β-D-glucoside) when measured in some material entity." [] synonym: "material entity glycitein 7-(6-O-acetyl-β-D-glucoside) concentration" EXACT [] xref: INFOODs:GLYCTNA is_a: CDNO:0200377 ! concentration of glycitein in material entity [Term] id: CDNO:0200387 name: concentration of rotenoid in material entity def: "The concentration of rotenoid when measured in some material entity." [] synonym: "material entity rotenoid concentration" EXACT [] is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity [Term] id: CDNO:0200388 name: concentration of coumestans in material entity def: "The concentration of coumestans when measured in some material entity." [] synonym: "material entity coumestans concentration" EXACT [] is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity [Term] id: CDNO:0200389 name: concentration of coumestan in material entity def: "The concentration of coumestan when measured in some material entity." [] synonym: "material entity coumestan concentration" EXACT [] is_a: CDNO:0200388 ! concentration of coumestans in material entity [Term] id: CDNO:0200390 name: concentration of coumestrol in material entity def: "The concentration of coumestrol when measured in some material entity." [] synonym: "material entity coumestrol concentration" EXACT [] xref: INFOODs:COUMEST is_a: CDNO:0200388 ! concentration of coumestans in material entity [Term] id: CDNO:0200391 name: concentration of 3-arylcoumarin in material entity def: "The concentration of 3-arylcoumarin when measured in some material entity." [] synonym: "material entity 3-arylcoumarin concentration" EXACT [] is_a: CDNO:0200901 ! concentration of coumarin in material entity [Term] id: CDNO:0200392 name: concentration of pterocarpans in material entity def: "The concentration of pterocarpans when measured in some material entity." [] synonym: "material entity pterocarpans concentration" EXACT [] is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity [Term] id: CDNO:0200393 name: concentration of pterocarpan in material entity def: "The concentration of pterocarpan when measured in some material entity." [] synonym: "material entity pterocarpan concentration" EXACT [] is_a: CDNO:0200392 ! concentration of pterocarpans in material entity [Term] id: CDNO:0200394 name: concentration of (_)-phaseolin in material entity def: "The concentration of (_)-phaseolin when measured in some material entity." [] synonym: "material entity (_)-phaseolin concentration" EXACT [] is_a: CDNO:0200392 ! concentration of pterocarpans in material entity [Term] id: CDNO:0200395 name: concentration of (+)-pisatin in material entity def: "The concentration of (+)-pisatin when measured in some material entity." [] synonym: "material entity (+)-pisatin concentration" EXACT [] is_a: CDNO:0200392 ! concentration of pterocarpans in material entity [Term] id: CDNO:0200396 name: concentration of neoflavonoid in material entity def: "The concentration of neoflavonoid when measured in some material entity." [] synonym: "material entity neoflavonoid concentration" EXACT [] is_a: CDNO:0200268 ! concentration of flavonoids in material entity [Term] id: CDNO:0200397 name: concentration of biflavonoid in material entity def: "The concentration of biflavonoid when measured in some material entity." [] synonym: "material entity biflavonoid concentration" EXACT [] is_a: CDNO:0200268 ! concentration of flavonoids in material entity [Term] id: CDNO:0200398 name: concentration of phenylpropanoid in material entity def: "The concentration of phenylpropanoid when measured in some material entity." [] synonym: "material entity phenylpropanoid concentration" EXACT [] is_a: CDNO:0200222 ! concentration of tannin in material entity [Term] id: CDNO:0200399 name: concentration of lignan in material entity def: "The concentration of lignan when measured in some material entity." [] synonym: "material entity lignan concentration" EXACT [] xref: INFOODs:LIGNANS is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity [Term] id: CDNO:0200400 name: concentration of 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one in material entity def: "The concentration of 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one when measured in some material entity." [] synonym: "material entity 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one concentration" EXACT [] is_a: CDNO:0200399 ! concentration of lignan in material entity [Term] id: CDNO:0200401 name: concentration of neolignan in material entity def: "The concentration of neolignan when measured in some material entity." [] synonym: "material entity neolignan concentration" EXACT [] is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity [Term] id: CDNO:0200402 name: concentration of lignin in material entity def: "The concentration of lignin when measured in some material entity." [] synonym: "material entity lignin concentration" EXACT [] xref: INFOODs:LIGN xref: USDA_NDB:1080 is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity [Term] id: CDNO:0200403 name: concentration of Melanin in material entity def: "The concentration of Melanin when measured in some material entity." [] synonym: "material entity Melanin concentration" EXACT [] is_a: CDNO:0200268 ! concentration of flavonoids in material entity [Term] id: CDNO:0200404 name: concentration of catechol melanin in material entity def: "The concentration of catechol melanin when measured in some material entity." [] synonym: "material entity catechol melanin concentration" EXACT [] is_a: CDNO:0200403 ! concentration of Melanin in material entity [Term] id: CDNO:0200405 name: concentration of allomelanin in material entity def: "The concentration of allomelanin when measured in some material entity." [] synonym: "material entity allomelanin concentration" EXACT [] is_a: CDNO:0200404 ! concentration of catechol melanin in material entity [Term] id: CDNO:0200406 name: concentration of terpenoid in material entity def: "The concentration of terpenoid when measured in some material entity." [] synonym: "material entity terpenoid concentration" EXACT [] is_a: CDNO:0200268 ! concentration of flavonoids in material entity is_a: CDNO:0200520 ! concentration of isoprenoid in material entity [Term] id: CDNO:0200407 name: concentration of monoterpenoid in material entity def: "The concentration of monoterpenoid when measured in some material entity." [] synonym: "material entity monoterpenoid concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0200408 name: concentration of sesquiterpenoid in material entity def: "The concentration of sesquiterpenoid when measured in some material entity." [] synonym: "material entity sesquiterpenoid concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0200409 name: concentration of diterpenoid in material entity def: "The concentration of diterpenoid when measured in some material entity." [] synonym: "material entity diterpenoid concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0200410 name: concentration of xanthophyll in material entity def: "The concentration of xanthophyll when measured in some material entity." [] synonym: "material entity xanthophyll concentration" EXACT [] is_a: CDNO:0200196 ! concentration of carotenoid in material entity [Term] id: CDNO:0200411 name: concentration of zeaxanthin in material entity def: "The concentration of zeaxanthin when measured in some material entity." [] synonym: "material entity zeaxanthin concentration" EXACT [] xref: INFOODs:ZEA xref: USDA_NDB:1119 is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200412 name: concentration of α-cryptoxanthin in material entity def: "The concentration of α-cryptoxanthin when measured in some material entity." [] synonym: "material entity α-cryptoxanthin concentration" EXACT [] xref: INFOODs:CRYPXA xref: USDA_NDB:2032 is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200413 name: concentration of β-cryptoxanthin in material entity def: "The concentration of β-cryptoxanthin when measured in some material entity." [] synonym: "material entity β-cryptoxanthin concentration" EXACT [] xref: USDA_NDB:1120 is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200414 name: concentration of lutein in material entity def: "The concentration of lutein when measured in some material entity." [] synonym: "material entity lutein concentration" EXACT [] xref: INFOODs:LUTN xref: USDA_NDB:1121 is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200415 name: concentration of phytoene in material entity def: "The concentration of phytoene when measured in some material entity." [] synonym: "material entity phytoene concentration" EXACT [] xref: USDA_NDB:1116 is_a: CDNO:0200523 ! concentration of carotene in material entity [Term] id: CDNO:0200416 name: concentration of neoxanthin in material entity def: "The concentration of neoxanthin when measured in some material entity." [] synonym: "material entity neoxanthin concentration" EXACT [] xref: INFOODs:NEOX is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200417 name: concentration of violaxanthin in material entity def: "The concentration of violaxanthin when measured in some material entity." [] synonym: "material entity violaxanthin concentration" EXACT [] xref: INFOODs:VIOLX is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200418 name: concentration of lycopene in material entity def: "The concentration of lycopene when measured in some material entity." [] synonym: "material entity lycopene concentration" EXACT [] xref: INFOODs:LYCPN xref: USDA_NDB:1122 is_a: CDNO:0200523 ! concentration of carotene in material entity [Term] id: CDNO:0200419 name: concentration of 7,7',9,9'-tetra-cis-lycopene in material entity def: "The concentration of 7,7',9,9'-tetra-cis-lycopene when measured in some material entity." [] synonym: "material entity 7,7',9,9'-tetra-cis-lycopene concentration" EXACT [] xref: USDA_NDB:1160 is_a: CDNO:0200418 ! concentration of lycopene in material entity [Term] id: CDNO:0200420 name: concentration of retinol in material entity def: "The concentration of retinol when measured in some material entity." [] synonym: "material entity retinol concentration" EXACT [] xref: INFOODs:RETOL xref: USDA_NDB:1105 is_a: CDNO:0200409 ! concentration of diterpenoid in material entity [Term] id: CDNO:0200421 name: concentration of triterpenoid in material entity def: "The concentration of triterpenoid when measured in some material entity." [] synonym: "material entity triterpenoid concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0200422 name: concentration of organic acid in material entity def: "The concentration of organic acid when measured in some material entity." [] synonym: "material entity organic acid concentration" EXACT [] xref: INFOODs:OA xref: USDA_NDB:1025 is_a: CDNO:0200268 ! concentration of flavonoids in material entity [Term] id: CDNO:0200423 name: concentration of acetic acid in material entity def: "The concentration of acetic acid when measured in some material entity." [] synonym: "material entity acetic acid concentration" EXACT [] xref: INFOODs:ACEAC xref: USDA_NDB:1026 is_a: CDNO:0200422 ! concentration of organic acid in material entity [Term] id: CDNO:0200424 name: concentration of citric acid in material entity def: "The concentration of citric acid when measured in some material entity." [] synonym: "material entity citric acid concentration" EXACT [] xref: INFOODs:CITAC xref: USDA_NDB:1032 is_a: CDNO:0200422 ! concentration of organic acid in material entity [Term] id: CDNO:0200425 name: concentration of 2-hydroxypropanoic acid in material entity def: "The concentration of 2-hydroxypropanoic acid when measured in some material entity." [] synonym: "material entity 2-hydroxypropanoic acid concentration" EXACT [] xref: INFOODs:LACAC xref: USDA_NDB:1038 is_a: CDNO:0200422 ! concentration of organic acid in material entity [Term] id: CDNO:0200426 name: concentration of (R)-lactic acid in material entity def: "The concentration of (R)-lactic acid when measured in some material entity." [] synonym: "material entity (R)-lactic acid concentration" EXACT [] xref: INFOODs:LACACD xref: USDA_NDB:1038 is_a: CDNO:0200425 ! concentration of 2-hydroxypropanoic acid in material entity [Term] id: CDNO:0200427 name: concentration of (S)-lactic acid in material entity def: "The concentration of (S)-lactic acid when measured in some material entity." [] synonym: "material entity (S)-lactic acid concentration" EXACT [] xref: INFOODs:LACACL xref: USDA_NDB:1038 is_a: CDNO:0200425 ! concentration of 2-hydroxypropanoic acid in material entity [Term] id: CDNO:0200428 name: concentration of malic acid in material entity def: "The concentration of malic acid when measured in some material entity." [] synonym: "material entity malic acid concentration" EXACT [] xref: INFOODs:MALAC xref: USDA_NDB:1039 is_a: CDNO:0200422 ! concentration of organic acid in material entity [Term] id: CDNO:0200429 name: concentration of malonic acid in material entity def: "The concentration of malonic acid when measured in some material entity." [] synonym: "material entity malonic acid concentration" EXACT [] is_a: CDNO:0200422 ! concentration of organic acid in material entity [Term] id: CDNO:0200430 name: concentration of ascorbic acid in material entity def: "The concentration of ascorbic acid when measured in some material entity." [] synonym: "material entity ascorbic acid concentration" EXACT [] is_a: CDNO:0200422 ! concentration of organic acid in material entity [Term] id: CDNO:0200431 name: concentration of L-dehydroascorbic acid in material entity def: "The concentration of L-dehydroascorbic acid when measured in some material entity." [] synonym: "material entity L-dehydroascorbic acid concentration" EXACT [] is_a: CDNO:0200430 ! concentration of ascorbic acid in material entity [Term] id: CDNO:0200432 name: concentration of oxalic acid in material entity def: "The concentration of oxalic acid when measured in some material entity." [] synonym: "material entity oxalic acid concentration" EXACT [] xref: INFOODs:OXALAC xref: USDA_NDB:1041 is_a: CDNO:0200422 ! concentration of organic acid in material entity [Term] id: CDNO:0200433 name: concentration of myo-inositol hexakisphosphate in material entity def: "The concentration of myo-inositol hexakisphosphate when measured in some material entity." [] synonym: "material entity myo-inositol hexakisphosphate concentration" EXACT [] xref: INFOODs:IP6 is_a: CDNO:0200422 ! concentration of organic acid in material entity is_a: CDNO:0200441 ! concentration of inositol in material entity is_a: CDNO:0200585 ! concentration of organic phosphate compound in material entity [Term] id: CDNO:0200434 name: concentration of quinic acid in material entity def: "The concentration of quinic acid when measured in some material entity." [] synonym: "material entity quinic acid concentration" EXACT [] xref: INFOODs:QUINAC xref: USDA_NDB:1044 is_a: CDNO:0200422 ! concentration of organic acid in material entity [Term] id: CDNO:0200435 name: concentration of pyruvic acid in material entity def: "The concentration of pyruvic acid when measured in some material entity." [] synonym: "material entity pyruvic acid concentration" EXACT [] xref: INFOODs:PYRAC xref: USDA_NDB:1043 is_a: CDNO:0200422 ! concentration of organic acid in material entity [Term] id: CDNO:0200436 name: concentration of shikimic acid in material entity def: "The concentration of shikimic acid when measured in some material entity." [] synonym: "material entity shikimic acid concentration" EXACT [] xref: INFOODs:SHIKAC is_a: CDNO:0200422 ! concentration of organic acid in material entity [Term] id: CDNO:0200437 name: concentration of succinic acid in material entity def: "The concentration of succinic acid when measured in some material entity." [] synonym: "material entity succinic acid concentration" EXACT [] xref: INFOODs:SUCAC xref: USDA_NDB:1046 is_a: CDNO:0200422 ! concentration of organic acid in material entity [Term] id: CDNO:0200438 name: concentration of tartaric acid in material entity def: "The concentration of tartaric acid when measured in some material entity." [] synonym: "material entity tartaric acid concentration" EXACT [] xref: INFOODs:TARAC xref: USDA_NDB:1047 is_a: CDNO:0200422 ! concentration of organic acid in material entity [Term] id: CDNO:0200439 name: concentration of isocitric acid in material entity def: "The concentration of isocitric acid when measured in some material entity." [] synonym: "material entity isocitric acid concentration" EXACT [] xref: INFOODs:ISOCAC xref: USDA_NDB:1037 is_a: CDNO:0200422 ! concentration of organic acid in material entity [Term] id: CDNO:0200440 name: concentration of oxaloacetic acid in material entity def: "The concentration of oxaloacetic acid when measured in some material entity." [] synonym: "material entity oxaloacetic acid concentration" EXACT [] xref: INFOODs:OXACAC xref: USDA_NDB:1040 is_a: CDNO:0200422 ! concentration of organic acid in material entity [Term] id: CDNO:0200441 name: concentration of inositol in material entity def: "The concentration of inositol when measured in some material entity." [] synonym: "material entity inositol concentration" EXACT [] xref: INFOODs:INOTL xref: USDA_NDB:1181 is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity [Term] id: CDNO:0200442 name: concentration of taurine in material entity def: "The concentration of taurine when measured in some material entity." [] synonym: "material entity taurine concentration" EXACT [] xref: USDA_NDB:1234 is_a: CDNO:0200268 ! concentration of flavonoids in material entity [Term] id: CDNO:0200443 name: concentration of glycine betaine in material entity def: "The concentration of glycine betaine when measured in some material entity." [] synonym: "material entity glycine betaine concentration" EXACT [] xref: INFOODs:BETN is_a: CDNO:0200054 ! concentration of glycine in material entity [Term] id: CDNO:0200444 name: concentration of polyol in material entity def: "The concentration of polyol when measured in some material entity." [] synonym: "material entity polyol concentration" EXACT [] xref: INFOODs:POLYL is_a: CDNO:0200005 ! concentration of carbohydrate in material entity is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity [Term] id: CDNO:0200445 name: concentration of mannitol in material entity def: "The concentration of mannitol when measured in some material entity." [] synonym: "material entity mannitol concentration" EXACT [] xref: INFOODs:MANTL xref: USDA_NDB:1055 is_a: CDNO:0200444 ! concentration of polyol in material entity [Term] id: CDNO:0200446 name: concentration of xylitol in material entity def: "The concentration of xylitol when measured in some material entity." [] synonym: "material entity xylitol concentration" EXACT [] xref: INFOODs:XYLTL xref: USDA_NDB:1078 is_a: CDNO:0200444 ! concentration of polyol in material entity [Term] id: CDNO:0200447 name: concentration of glucitol in material entity def: "The concentration of glucitol when measured in some material entity." [] synonym: "material entity glucitol concentration" EXACT [] is_a: CDNO:0200444 ! concentration of polyol in material entity [Term] id: CDNO:0200448 name: concentration of choline in material entity def: "The concentration of choline when measured in some material entity." [] synonym: "material entity choline concentration" EXACT [] xref: INFOODs:CHOLN xref: INFOODs:CHOLNF xref: USDA_NDB:1180 xref: USDA_NDB:1194 is_a: CDNO:0200268 ! concentration of flavonoids in material entity [Term] id: CDNO:0200449 name: concentration of polyunsaturated fatty acid in material entity def: "The concentration of polyunsaturated fatty acid when measured in some material entity." [] synonym: "material entity polyunsaturated fatty acid concentration" EXACT [] xref: INFOODs:FAPU xref: INFOODs:FAPULC xref: USDA_NDB:1293 is_a: CDNO:0200465 ! concentration of fatty acid in material entity [Term] id: CDNO:0200450 name: concentration of glucomannan in material entity def: "The concentration of glucomannan when measured in some material entity." [] synonym: "material entity glucomannan concentration" EXACT [] xref: INFOODs:GLUMN xref: INFOODs:GLUMNM is_a: CDNO:0200010 ! concentration of hemicellulose in material entity [Term] id: CDNO:0200451 name: concentration of glycerol in material entity def: "The concentration of glycerol when measured in some material entity." [] synonym: "material entity glycerol concentration" EXACT [] xref: INFOODs:GLYRL is_a: CDNO:0200444 ! concentration of polyol in material entity [Term] id: CDNO:0200452 name: concentration of triglyceride in material entity def: "The concentration of triglyceride when measured in some material entity." [] synonym: "material entity triglyceride concentration" EXACT [] is_a: CDNO:0200068 ! concentration of lipid in material entity [Term] id: CDNO:0200453 name: concentration of xyloglucan in material entity def: "The concentration of xyloglucan when measured in some material entity." [] synonym: "material entity xyloglucan concentration" EXACT [] is_a: CDNO:0200010 ! concentration of hemicellulose in material entity [Term] id: CDNO:0200454 name: concentration of arabinan in material entity def: "The concentration of arabinan when measured in some material entity." [] synonym: "material entity arabinan concentration" EXACT [] xref: INFOODs:ARAN is_a: CDNO:0200006 ! concentration of polysaccharide in material entity [Term] id: CDNO:0200455 name: concentration of galacturonan in material entity def: "The concentration of galacturonan when measured in some material entity." [] synonym: "material entity galacturonan concentration" EXACT [] is_a: CDNO:0200006 ! concentration of polysaccharide in material entity [Term] id: CDNO:0200456 name: concentration of monounsaturated fatty acid in material entity def: "The concentration of monounsaturated fatty acid when measured in some material entity." [] synonym: "material entity monounsaturated fatty acid concentration" EXACT [] xref: USDA_NDB:1292 is_a: CDNO:0200465 ! concentration of fatty acid in material entity [Term] id: CDNO:0200457 name: concentration of rhamnogalacturonan in material entity def: "The concentration of rhamnogalacturonan when measured in some material entity." [] synonym: "material entity rhamnogalacturonan concentration" EXACT [] is_a: CDNO:0200455 ! concentration of galacturonan in material entity [Term] id: CDNO:0200458 name: concentration of saturated fatty acid in material entity def: "The concentration of saturated fatty acid when measured in some material entity." [] synonym: "material entity saturated fatty acid concentration" EXACT [] xref: INFOODs:FASAT xref: USDA_NDB:1258 is_a: CDNO:0200465 ! concentration of fatty acid in material entity [Term] id: CDNO:0200459 name: concentration of galactomannan in material entity def: "The concentration of galactomannan when measured in some material entity." [] synonym: "material entity galactomannan concentration" EXACT [] xref: INFOODs:GALMN xref: INFOODs:GALMNM is_a: CDNO:0200006 ! concentration of polysaccharide in material entity [Term] id: CDNO:0200460 name: concentration of amylopectin in material entity def: "The concentration of amylopectin when measured in some material entity." [] synonym: "material entity amylopectin concentration" EXACT [] xref: INFOODs:AMYP xref: USDA_NDB:1016 is_a: CDNO:0200006 ! concentration of polysaccharide in material entity [Term] id: CDNO:0200461 name: concentration of amylose in material entity def: "The concentration of amylose when measured in some material entity." [] synonym: "material entity amylose concentration" EXACT [] xref: INFOODs:AMYS xref: USDA_NDB:1015 is_a: CDNO:0200006 ! concentration of polysaccharide in material entity [Term] id: CDNO:0200462 name: concentration of arabinoxylan in material entity def: "The concentration of arabinoxylan when measured in some material entity." [] synonym: "material entity arabinoxylan concentration" EXACT [] is_a: CDNO:0200010 ! concentration of hemicellulose in material entity [Term] id: CDNO:0200463 name: concentration of mannan in material entity def: "The concentration of mannan when measured in some material entity." [] synonym: "material entity mannan concentration" EXACT [] xref: INFOODs:MANN is_a: CDNO:0200010 ! concentration of hemicellulose in material entity [Term] id: CDNO:0200464 name: concentration of amino acid in material entity def: "The concentration of amino acid when measured in some material entity." [] synonym: "material entity amino acid concentration" EXACT [] xref: USDA_NDB:2042 is_a: CDNO:0200422 ! concentration of organic acid in material entity [Term] id: CDNO:0200465 name: concentration of fatty acid in material entity def: "The concentration of fatty acid when measured in some material entity." [] synonym: "material entity fatty acid concentration" EXACT [] is_a: CDNO:0200068 ! concentration of lipid in material entity [Term] id: CDNO:0200466 name: concentration of galactan in material entity def: "The concentration of galactan when measured in some material entity." [] synonym: "material entity galactan concentration" EXACT [] xref: INFOODs:GALTN is_a: CDNO:0200006 ! concentration of polysaccharide in material entity [Term] id: CDNO:0200467 name: concentration of xylan in material entity def: "The concentration of xylan when measured in some material entity." [] synonym: "material entity xylan concentration" EXACT [] xref: INFOODs:XYLN is_a: CDNO:0200010 ! concentration of hemicellulose in material entity [Term] id: CDNO:0200468 name: concentration of glucan in material entity def: "The concentration of glucan when measured in some material entity." [] synonym: "material entity glucan concentration" EXACT [] is_a: CDNO:0200006 ! concentration of polysaccharide in material entity [Term] id: CDNO:0200469 name: concentration of amylopectin derived from starch in material entity def: "The concentration of amylopectin derived from starch when measured in some material entity." [] synonym: "material entity amylopectin derived from starch concentration" EXACT [] xref: INFOODs:AMYP is_a: CDNO:0200460 ! concentration of amylopectin in material entity [Term] id: CDNO:0200470 name: concentration of amylose derived from starch in material entity def: "The concentration of amylose derived from starch when measured in some material entity." [] synonym: "material entity amylose derived from starch concentration" EXACT [] xref: INFOODs:AMYS is_a: CDNO:0200461 ! concentration of amylose in material entity [Term] id: CDNO:0200471 name: concentration of galacturonan derived from pectin in material entity def: "The concentration of galacturonan derived from pectin when measured in some material entity." [] synonym: "material entity galacturonan derived from pectin concentration" EXACT [] is_a: CDNO:0200455 ! concentration of galacturonan in material entity [Term] id: CDNO:0200472 name: concentration of rhamnogalacturonan derived from pectin in material entity def: "The concentration of rhamnogalacturonan derived from pectin when measured in some material entity." [] synonym: "material entity rhamnogalacturonan derived from pectin concentration" EXACT [] is_a: CDNO:0200457 ! concentration of rhamnogalacturonan in material entity is_a: CDNO:0200471 ! concentration of galacturonan derived from pectin in material entity [Term] id: CDNO:0200473 name: concentration of mannan derived from hemicellulose in material entity def: "The concentration of mannan derived from hemicellulose when measured in some material entity." [] synonym: "material entity mannan derived from hemicellulose concentration" EXACT [] xref: INFOODs:MANN is_a: CDNO:0200463 ! concentration of mannan in material entity [Term] id: CDNO:0200474 name: concentration of xylan derived from hemicellulose in material entity def: "The concentration of xylan derived from hemicellulose when measured in some material entity." [] synonym: "material entity xylan derived from hemicellulose concentration" EXACT [] xref: INFOODs:XYLN is_a: CDNO:0200467 ! concentration of xylan in material entity [Term] id: CDNO:0200475 name: concentration of xyloglucan derived from hemicellulose in material entity def: "The concentration of xyloglucan derived from hemicellulose when measured in some material entity." [] synonym: "material entity xyloglucan derived from hemicellulose concentration" EXACT [] is_a: CDNO:0200453 ! concentration of xyloglucan in material entity [Term] id: CDNO:0200476 name: concentration of glucomannan derived from hemicellulose in material entity def: "The concentration of glucomannan derived from hemicellulose when measured in some material entity." [] synonym: "material entity glucomannan derived from hemicellulose concentration" EXACT [] xref: INFOODs:GLUMNM is_a: CDNO:0200450 ! concentration of glucomannan in material entity [Term] id: CDNO:0200477 name: concentration of arabinoxylan derived from hemicellulose in material entity def: "The concentration of arabinoxylan derived from hemicellulose when measured in some material entity." [] synonym: "material entity arabinoxylan derived from hemicellulose concentration" EXACT [] is_a: CDNO:0200462 ! concentration of arabinoxylan in material entity [Term] id: CDNO:0200478 name: concentration of fructan derived from hemicellulose in material entity def: "The concentration of fructan derived from hemicellulose when measured in some material entity." [] synonym: "material entity fructan derived from hemicellulose concentration" EXACT [] xref: INFOODs:FRUTN is_a: CDNO:0200039 ! concentration of fructan in material entity [Term] id: CDNO:0200479 name: concentration of arabinan derived from hemicellulose in material entity def: "The concentration of arabinan derived from hemicellulose when measured in some material entity." [] synonym: "material entity arabinan derived from hemicellulose concentration" EXACT [] xref: INFOODs:ARAN is_a: CDNO:0200454 ! concentration of arabinan in material entity [Term] id: CDNO:0200480 name: concentration of galactomannan derived from hemicellulose in material entity def: "The concentration of galactomannan derived from hemicellulose when measured in some material entity." [] synonym: "material entity galactomannan derived from hemicellulose concentration" EXACT [] xref: INFOODs:GALMN is_a: CDNO:0200459 ! concentration of galactomannan in material entity [Term] id: CDNO:0200481 name: concentration of galactan derived from hemicellulose in material entity def: "The concentration of galactan derived from hemicellulose when measured in some material entity." [] synonym: "material entity galactan derived from hemicellulose concentration" EXACT [] xref: INFOODs:GALTN is_a: CDNO:0200466 ! concentration of galactan in material entity [Term] id: CDNO:0200482 name: concentration of glucose derived from amylopectin derived from starch in material entity def: "The concentration of glucose derived from amylopectin derived from starch when measured in some material entity." [] synonym: "material entity glucose derived from amylopectin derived from starch concentration" EXACT [] xref: INFOODs:GLUS xref: USDA_NDB:1011 is_a: CDNO:0200013 ! concentration of glucose in material entity [Term] id: CDNO:0200483 name: concentration of glucose derived from amylose derived from starch in material entity def: "The concentration of glucose derived from amylose derived from starch when measured in some material entity." [] synonym: "material entity glucose derived from amylose derived from starch concentration" EXACT [] xref: INFOODs:GLUS xref: USDA_NDB:1011 is_a: CDNO:0200013 ! concentration of glucose in material entity [Term] id: CDNO:0200484 name: concentration of glucose derived from sucrose in material entity def: "The concentration of glucose derived from sucrose when measured in some material entity." [] synonym: "material entity glucose derived from sucrose concentration" EXACT [] xref: INFOODs:GLUS xref: USDA_NDB:1011 is_a: CDNO:0200013 ! concentration of glucose in material entity [Term] id: CDNO:0200485 name: concentration of fructose derived from sucrose in material entity def: "The concentration of fructose derived from sucrose when measured in some material entity." [] synonym: "material entity fructose derived from sucrose concentration" EXACT [] xref: INFOODs:FRUS xref: USDA_NDB:1012 is_a: CDNO:0200014 ! concentration of fructose in material entity [Term] id: CDNO:0200486 name: concentration of glucose derived from maltose in material entity def: "The concentration of glucose derived from maltose when measured in some material entity." [] synonym: "material entity glucose derived from maltose concentration" EXACT [] xref: INFOODs:GLUS xref: USDA_NDB:1011 is_a: CDNO:0200013 ! concentration of glucose in material entity [Term] id: CDNO:0200487 name: concentration of galacturonic acid derived from galacturonan derived from pectin in material entity def: "The concentration of galacturonic acid derived from galacturonan derived from pectin when measured in some material entity." [] synonym: "material entity galacturonic acid derived from galacturonan derived from pectin concentration" EXACT [] xref: INFOODs:GALAAC is_a: CDNO:0200017 ! concentration of galacturonic acid in material entity [Term] id: CDNO:0200488 name: concentration of rhamnose derived from rhamnogalacturonan derived from pectin in material entity def: "The concentration of rhamnose derived from rhamnogalacturonan derived from pectin when measured in some material entity." [] synonym: "material entity rhamnose derived from rhamnogalacturonan derived from pectin concentration" EXACT [] xref: INFOODs:RHAS is_a: CDNO:0200015 ! concentration of rhamnose in material entity [Term] id: CDNO:0200489 name: concentration of D-apiose derived from rhamnogalacturonan derived from pectin in material entity def: "The concentration of D-apiose derived from rhamnogalacturonan derived from pectin when measured in some material entity." [] synonym: "material entity D-apiose derived from rhamnogalacturonan derived from pectin concentration" EXACT [] is_a: CDNO:0200016 ! concentration of D-apiose in material entity [Term] id: CDNO:0200490 name: concentration of galacturonic acid derived from rhamnogalacturonan derived from pectin in material entity def: "The concentration of galacturonic acid derived from rhamnogalacturonan derived from pectin when measured in some material entity." [] synonym: "material entity galacturonic acid derived from rhamnogalacturonan derived from pectin concentration" EXACT [] xref: INFOODs:GALAAC is_a: CDNO:0200487 ! concentration of galacturonic acid derived from galacturonan derived from pectin in material entity [Term] id: CDNO:0200491 name: concentration of fucose derived from rhamnogalacturonan derived from pectin in material entity def: "The concentration of fucose derived from rhamnogalacturonan derived from pectin when measured in some material entity." [] synonym: "material entity fucose derived from rhamnogalacturonan derived from pectin concentration" EXACT [] xref: INFOODs:FUCOS is_a: CDNO:0200018 ! concentration of fucose in material entity [Term] id: CDNO:0200492 name: concentration of xylose derived from rhamnogalacturonan derived from pectin in material entity def: "The concentration of xylose derived from rhamnogalacturonan derived from pectin when measured in some material entity." [] synonym: "material entity xylose derived from rhamnogalacturonan derived from pectin concentration" EXACT [] xref: INFOODs:XYLFB is_a: CDNO:0200019 ! concentration of xylose in material entity [Term] id: CDNO:0200493 name: concentration of arabinose derived from rhamnogalacturonan derived from pectin in material entity def: "The concentration of arabinose derived from rhamnogalacturonan derived from pectin when measured in some material entity." [] synonym: "material entity arabinose derived from rhamnogalacturonan derived from pectin concentration" EXACT [] xref: INFOODs:ARAS is_a: CDNO:0200020 ! concentration of arabinose in material entity [Term] id: CDNO:0200494 name: concentration of galactose derived from rhamnogalacturonan derived from pectin in material entity def: "The concentration of galactose derived from rhamnogalacturonan derived from pectin when measured in some material entity." [] synonym: "material entity galactose derived from rhamnogalacturonan derived from pectin concentration" EXACT [] xref: INFOODs:GALS xref: USDA_NDB:1075 is_a: CDNO:0200021 ! concentration of galactose in material entity [Term] id: CDNO:0200495 name: concentration of raffinose derived from raffinose family oligosaccharide in material entity def: "The concentration of raffinose derived from raffinose family oligosaccharide when measured in some material entity." [] synonym: "material entity raffinose derived from raffinose family oligosaccharide concentration" EXACT [] xref: INFOODs:RAFS is_a: CDNO:0200030 ! concentration of raffinose in material entity [Term] id: CDNO:0200496 name: concentration of galactose derived from raffinose derived from raffinose family oligosaccharide in material entity def: "The concentration of galactose derived from raffinose derived from raffinose family oligosaccharide when measured in some material entity." [] synonym: "material entity galactose derived from raffinose derived from raffinose family oligosaccharide concentration" EXACT [] xref: INFOODs:GALS xref: USDA_NDB:1075 is_a: CDNO:0200021 ! concentration of galactose in material entity [Term] id: CDNO:0200497 name: concentration of glucose derived from raffinose derived from raffinose family oligosaccharide in material entity def: "The concentration of glucose derived from raffinose derived from raffinose family oligosaccharide when measured in some material entity." [] synonym: "material entity glucose derived from raffinose derived from raffinose family oligosaccharide concentration" EXACT [] xref: INFOODs:GLUS xref: USDA_NDB:1011 is_a: CDNO:0200013 ! concentration of glucose in material entity [Term] id: CDNO:0200498 name: concentration of fructose derived from raffinose derived from raffinose family oligosaccharide in material entity def: "The concentration of fructose derived from raffinose derived from raffinose family oligosaccharide when measured in some material entity." [] synonym: "material entity fructose derived from raffinose derived from raffinose family oligosaccharide concentration" EXACT [] xref: INFOODs:FRUS xref: USDA_NDB:1012 is_a: CDNO:0200014 ! concentration of fructose in material entity [Term] id: CDNO:0200499 name: concentration of stachyose derived from raffinose family oligosaccharide in material entity def: "The concentration of stachyose derived from raffinose family oligosaccharide when measured in some material entity." [] synonym: "material entity stachyose derived from raffinose family oligosaccharide concentration" EXACT [] xref: INFOODs:STAS is_a: CDNO:0200031 ! concentration of stachyose in material entity [Term] id: CDNO:0200500 name: concentration of galactose derived from stachyose derived from raffinose family oligosaccharide in material entity def: "The concentration of galactose derived from stachyose derived from raffinose family oligosaccharide when measured in some material entity." [] synonym: "material entity galactose derived from stachyose derived from raffinose family oligosaccharide concentration" EXACT [] xref: INFOODs:GALS xref: USDA_NDB:1075 is_a: CDNO:0200021 ! concentration of galactose in material entity [Term] id: CDNO:0200501 name: concentration of glucose derived from stachyose derived from raffinose family oligosaccharide in material entity def: "The concentration of glucose derived from stachyose derived from raffinose family oligosaccharide when measured in some material entity." [] synonym: "material entity glucose derived from stachyose derived from raffinose family oligosaccharide concentration" EXACT [] xref: INFOODs:GLUS xref: USDA_NDB:1011 is_a: CDNO:0200013 ! concentration of glucose in material entity [Term] id: CDNO:0200502 name: concentration of fructose derived from stachyose derived from raffinose family oligosaccharide in material entity def: "The concentration of fructose derived from stachyose derived from raffinose family oligosaccharide when measured in some material entity." [] synonym: "material entity fructose derived from stachyose derived from raffinose family oligosaccharide concentration" EXACT [] xref: INFOODs:FRUS xref: USDA_NDB:1012 is_a: CDNO:0200014 ! concentration of fructose in material entity [Term] id: CDNO:0200503 name: concentration of verbascose derived from rraffinose family oligosaccharide in material entity def: "The concentration of verbascose derived from rraffinose family oligosaccharide when measured in some material entity." [] synonym: "material entity verbascose derived from rraffinose family oligosaccharide concentration" EXACT [] xref: INFOODs:VERS is_a: CDNO:0200032 ! concentration of verbascose in material entity [Term] id: CDNO:0200504 name: concentration of galactose derived from verbascose derived from raffinose family oligosaccharide in material entity def: "The concentration of galactose derived from verbascose derived from raffinose family oligosaccharide when measured in some material entity." [] synonym: "material entity galactose derived from verbascose derived from raffinose family oligosaccharide concentration" EXACT [] xref: INFOODs:GALS xref: USDA_NDB:1075 is_a: CDNO:0200021 ! concentration of galactose in material entity [Term] id: CDNO:0200505 name: concentration of glucose derived from verbascose derived from raffinose family oligosaccharide in material entity def: "The concentration of glucose derived from verbascose derived from raffinose family oligosaccharide when measured in some material entity." [] synonym: "material entity glucose derived from verbascose derived from raffinose family oligosaccharide concentration" EXACT [] xref: INFOODs:GLUS xref: USDA_NDB:1011 is_a: CDNO:0200013 ! concentration of glucose in material entity [Term] id: CDNO:0200506 name: concentration of fructose derived from verbascose derived from raffinose family oligosaccharide in material entity def: "The concentration of fructose derived from verbascose derived from raffinose family oligosaccharide when measured in some material entity." [] synonym: "material entity fructose derived from verbascose derived from raffinose family oligosaccharide concentration" EXACT [] xref: INFOODs:FRUS xref: USDA_NDB:1012 is_a: CDNO:0200014 ! concentration of fructose in material entity [Term] id: CDNO:0200507 name: concentration of glucose derived from cellulose in material entity def: "The concentration of glucose derived from cellulose when measured in some material entity." [] synonym: "material entity glucose derived from cellulose concentration" EXACT [] xref: INFOODs:GLUFB xref: USDA_NDB:1011 is_a: CDNO:0200013 ! concentration of glucose in material entity [Term] id: CDNO:0200508 name: concentration of mannose derived from mannan derived from hemicellulose in material entity def: "The concentration of mannose derived from mannan derived from hemicellulose when measured in some material entity." [] synonym: "material entity mannose derived from mannan derived from hemicellulose concentration" EXACT [] xref: INFOODs:MANFB is_a: CDNO:0200022 ! concentration of mannose in material entity [Term] id: CDNO:0200509 name: concentration of glucose derived from xylan derived from hemicellulose in material entity def: "The concentration of glucose derived from xylan derived from hemicellulose when measured in some material entity." [] synonym: "material entity glucose derived from xylan derived from hemicellulose concentration" EXACT [] xref: INFOODs:GLUFB xref: USDA_NDB:1011 is_a: CDNO:0200013 ! concentration of glucose in material entity [Term] id: CDNO:0200510 name: concentration of xylose derived from xylan derived from hemicellulose in material entity def: "The concentration of xylose derived from xylan derived from hemicellulose when measured in some material entity." [] synonym: "material entity xylose derived from xylan derived from hemicellulose concentration" EXACT [] xref: INFOODs:XYLFB is_a: CDNO:0200019 ! concentration of xylose in material entity [Term] id: CDNO:0200511 name: concentration of glucose derived from xyloglucan derived from hemicellulose in material entity def: "The concentration of glucose derived from xyloglucan derived from hemicellulose when measured in some material entity." [] synonym: "material entity glucose derived from xyloglucan derived from hemicellulose concentration" EXACT [] xref: INFOODs:GLUFB xref: USDA_NDB:1011 is_a: CDNO:0200013 ! concentration of glucose in material entity [Term] id: CDNO:0200512 name: concentration of xylose derived from xyloglucan derived from hemicellulose in material entity def: "The concentration of xylose derived from xyloglucan derived from hemicellulose when measured in some material entity." [] synonym: "material entity xylose derived from xyloglucan derived from hemicellulose concentration" EXACT [] xref: INFOODs:XYLFB is_a: CDNO:0200019 ! concentration of xylose in material entity [Term] id: CDNO:0200513 name: concentration of glucose derived from glucomannan derived from hemicellulose in material entity def: "The concentration of glucose derived from glucomannan derived from hemicellulose when measured in some material entity." [] synonym: "material entity glucose derived from glucomannan derived from hemicellulose concentration" EXACT [] xref: INFOODs:GLUFB xref: USDA_NDB:1011 is_a: CDNO:0200013 ! concentration of glucose in material entity [Term] id: CDNO:0200514 name: concentration of mannose derived from glucomannan derived from hemicellulose in material entity def: "The concentration of mannose derived from glucomannan derived from hemicellulose when measured in some material entity." [] synonym: "material entity mannose derived from glucomannan derived from hemicellulose concentration" EXACT [] xref: INFOODs:MANFB is_a: CDNO:0200022 ! concentration of mannose in material entity [Term] id: CDNO:0200515 name: concentration of arabinose derived from arabinoxylan derived from hemicellulose in material entity def: "The concentration of arabinose derived from arabinoxylan derived from hemicellulose when measured in some material entity." [] synonym: "material entity arabinose derived from arabinoxylan derived from hemicellulose concentration" EXACT [] xref: INFOODs:ARAFB is_a: CDNO:0200020 ! concentration of arabinose in material entity [Term] id: CDNO:0200516 name: concentration of xylose derived from arabinoxylan derived from hemicellulose in material entity def: "The concentration of xylose derived from arabinoxylan derived from hemicellulose when measured in some material entity." [] synonym: "material entity xylose derived from arabinoxylan derived from hemicellulose concentration" EXACT [] xref: INFOODs:XYLFB is_a: CDNO:0200019 ! concentration of xylose in material entity [Term] id: CDNO:0200517 name: concentration of inulin derived from fructan in material entity def: "The concentration of inulin derived from fructan when measured in some material entity." [] synonym: "material entity inulin derived from fructan concentration" EXACT [] xref: INFOODs:INULN xref: USDA_NDB:1403 is_a: CDNO:0200011 ! concentration of inulin in material entity [Term] id: CDNO:0200518 name: concentration of fructose derived from inulin derived from fructan in material entity def: "The concentration of fructose derived from inulin derived from fructan when measured in some material entity." [] synonym: "material entity fructose derived from inulin derived from fructan concentration" EXACT [] xref: INFOODs:FRUS xref: USDA_NDB:1012 is_a: CDNO:0200014 ! concentration of fructose in material entity [Term] id: CDNO:0200519 name: concentration of amino acid derived from protein in material entity def: "The concentration of amino acid derived from protein when measured in some material entity." [] synonym: "material entity amino acid derived from protein concentration" EXACT [] is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0200520 name: concentration of isoprenoid in material entity def: "The concentration of isoprenoid when measured in some material entity." [] synonym: "material entity isoprenoid concentration" EXACT [] is_a: CDNO:0200068 ! concentration of lipid in material entity [Term] id: CDNO:0200521 name: concentration of terpene in material entity def: "The concentration of terpene when measured in some material entity." [] synonym: "material entity terpene concentration" EXACT [] is_a: CDNO:0200520 ! concentration of isoprenoid in material entity [Term] id: CDNO:0200522 name: concentration of tetraterpene in material entity def: "The concentration of tetraterpene when measured in some material entity." [] synonym: "material entity tetraterpene concentration" EXACT [] is_a: CDNO:0200521 ! concentration of terpene in material entity [Term] id: CDNO:0200523 name: concentration of carotene in material entity def: "The concentration of carotene when measured in some material entity." [] synonym: "material entity carotene concentration" EXACT [] xref: USDA_NDB:1157 is_a: CDNO:0200196 ! concentration of carotenoid in material entity is_a: CDNO:0200522 ! concentration of tetraterpene in material entity [Term] id: CDNO:0200524 name: concentration of tetraterpenoid in material entity def: "The concentration of tetraterpenoid when measured in some material entity." [] synonym: "material entity tetraterpenoid concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0200525 name: concentration of methylmercury compound in material entity def: "The concentration of methylmercury compound when measured in some material entity." [] synonym: "material entity methylmercury compound concentration" EXACT [] is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200526 name: concentration of thiamine hydrochloride in material entity def: "The concentration of thiamine hydrochloride when measured in some material entity." [] synonym: "material entity thiamine hydrochloride concentration" EXACT [] xref: INFOODs:THIAHCL is_a: CDNO:0200184 ! concentration of vitamin B1 in material entity [Term] id: CDNO:0200527 name: concentration of vitamin B2 in material entity def: "The concentration of vitamin B2 when measured in some material entity." [] synonym: "material entity vitamin B2 concentration" EXACT [] is_a: CDNO:0200182 ! concentration of B vitamin in material entity [Term] id: CDNO:0200528 name: concentration of vitamin B3 in material entity def: "The concentration of vitamin B3 when measured in some material entity." [] synonym: "material entity vitamin B3 concentration" EXACT [] is_a: CDNO:0200182 ! concentration of B vitamin in material entity [Term] id: CDNO:0200529 name: concentration of vitamin B5 in material entity def: "The concentration of vitamin B5 when measured in some material entity." [] synonym: "material entity vitamin B5 concentration" EXACT [] is_a: CDNO:0200182 ! concentration of B vitamin in material entity [Term] id: CDNO:0200530 name: concentration of vitamin B6 in material entity def: "The concentration of vitamin B6 when measured in some material entity." [] synonym: "material entity vitamin B6 concentration" EXACT [] xref: INFOODs:VITB6- xref: USDA_NDB:1175 is_a: CDNO:0200182 ! concentration of B vitamin in material entity [Term] id: CDNO:0200531 name: concentration of vitamin B7 in material entity def: "The concentration of vitamin B7 when measured in some material entity." [] synonym: "material entity vitamin B7 concentration" EXACT [] is_a: CDNO:0200182 ! concentration of B vitamin in material entity [Term] id: CDNO:0200532 name: concentration of vitamin B9 in material entity def: "The concentration of vitamin B9 when measured in some material entity." [] synonym: "material entity vitamin B9 concentration" EXACT [] is_a: CDNO:0200182 ! concentration of B vitamin in material entity [Term] id: CDNO:0200533 name: concentration of tetrahydrofolate in material entity def: "The concentration of tetrahydrofolate when measured in some material entity." [] synonym: "material entity tetrahydrofolate concentration" EXACT [] xref: INFOODs:FOLH4 is_a: CDNO:0200532 ! concentration of vitamin B9 in material entity [Term] id: CDNO:0200534 name: concentration of vitamin B12 in material entity def: "The concentration of vitamin B12 when measured in some material entity." [] synonym: "material entity vitamin B12 concentration" EXACT [] xref: INFOODs:VITB12 xref: USDA_NDB:1178 is_a: CDNO:0200182 ! concentration of B vitamin in material entity [Term] id: CDNO:0200535 name: concentration of all-trans-retinol in material entity def: "The concentration of all-trans-retinol when measured in some material entity." [] synonym: "material entity all-trans-retinol concentration" EXACT [] is_a: CDNO:0200195 ! concentration of vitamin A in material entity [Term] id: CDNO:0200536 name: concentration of D3 vitamins in material entity def: "The concentration of D3 vitamins when measured in some material entity." [] synonym: "material entity D3 vitamins concentration" EXACT [] xref: USDA_NDB:1112 is_a: CDNO:0200201 ! concentration of vitamin D in material entity [Term] id: CDNO:0200537 name: concentration of calciol in material entity def: "The concentration of calciol when measured in some material entity." [] synonym: "material entity calciol concentration" EXACT [] is_a: CDNO:0200536 ! concentration of D3 vitamins in material entity [Term] id: CDNO:0200538 name: concentration of vitamin D2 in material entity def: "The concentration of vitamin D2 when measured in some material entity." [] synonym: "material entity vitamin D2 concentration" EXACT [] is_a: CDNO:0200201 ! concentration of vitamin D in material entity [Term] id: CDNO:0200539 name: concentration of vitamin D4 in material entity def: "The concentration of vitamin D4 when measured in some material entity." [] synonym: "material entity vitamin D4 concentration" EXACT [] xref: USDA_NDB:1111 is_a: CDNO:0200201 ! concentration of vitamin D in material entity [Term] id: CDNO:0200540 name: concentration of vitamin D5 in material entity def: "The concentration of vitamin D5 when measured in some material entity." [] synonym: "material entity vitamin D5 concentration" EXACT [] xref: USDA_NDB:2059 is_a: CDNO:0200201 ! concentration of vitamin D in material entity [Term] id: CDNO:0200541 name: concentration of menadione in material entity def: "The concentration of menadione when measured in some material entity." [] synonym: "material entity menadione concentration" EXACT [] is_a: CDNO:0200214 ! concentration of vitamin K in material entity [Term] id: CDNO:0200542 name: concentration of menaquinone in material entity def: "The concentration of menaquinone when measured in some material entity." [] synonym: "material entity menaquinone concentration" EXACT [] xref: INFOODs:MK4 xref: INFOODs:MK5 xref: INFOODs:MK6 xref: INFOODs:MK7 xref: INFOODs:MK8 xref: INFOODs:MK9 xref: USDA_NDB:1183 is_a: CDNO:0200214 ! concentration of vitamin K in material entity [Term] id: CDNO:0200543 name: concentration of phylloquinone in material entity def: "The concentration of phylloquinone when measured in some material entity." [] synonym: "material entity phylloquinone concentration" EXACT [] xref: USDA_NDB:1185 is_a: CDNO:0200214 ! concentration of vitamin K in material entity [Term] id: CDNO:0200544 name: concentration of dietary calcium in material entity def: "The concentration of dietary calcium when measured in some material entity." [] synonym: "material entity dietary calcium concentration" EXACT [] xref: USDA_NDB:1087 is_a: CDNO:0200137 ! concentration of macro element in material entity [Term] id: CDNO:0200545 name: concentration of inorganic calcium salt in material entity def: "The concentration of inorganic calcium salt when measured in some material entity." [] synonym: "material entity inorganic calcium salt concentration" EXACT [] is_a: CDNO:0200544 ! concentration of dietary calcium in material entity [Term] id: CDNO:0200546 name: concentration of calcium dichloride in material entity def: "The concentration of calcium dichloride when measured in some material entity." [] synonym: "material entity calcium dichloride concentration" EXACT [] is_a: CDNO:0200545 ! concentration of inorganic calcium salt in material entity is_a: CDNO:0200560 ! concentration of inorganic chloride in material entity [Term] id: CDNO:0200547 name: concentration of calcium carbonate in material entity def: "The concentration of calcium carbonate when measured in some material entity." [] synonym: "material entity calcium carbonate concentration" EXACT [] is_a: CDNO:0200545 ! concentration of inorganic calcium salt in material entity [Term] id: CDNO:0200548 name: concentration of calcium difluoride in material entity def: "The concentration of calcium difluoride when measured in some material entity." [] synonym: "material entity calcium difluoride concentration" EXACT [] is_a: CDNO:0200545 ! concentration of inorganic calcium salt in material entity [Term] id: CDNO:0200549 name: concentration of calcium sulfate in material entity def: "The concentration of calcium sulfate when measured in some material entity." [] synonym: "material entity calcium sulfate concentration" EXACT [] is_a: CDNO:0200545 ! concentration of inorganic calcium salt in material entity is_a: CDNO:0200621 ! concentration of inorganic sulfate salt in material entity [Term] id: CDNO:0200550 name: concentration of calcium phosphate in material entity def: "The concentration of calcium phosphate when measured in some material entity." [] synonym: "material entity calcium phosphate concentration" EXACT [] is_a: CDNO:0200545 ! concentration of inorganic calcium salt in material entity is_a: CDNO:0200580 ! concentration of inorganic phosphate salt in material entity [Term] id: CDNO:0200551 name: concentration of calcium hydroxide in material entity def: "The concentration of calcium hydroxide when measured in some material entity." [] synonym: "material entity calcium hydroxide concentration" EXACT [] is_a: CDNO:0200545 ! concentration of inorganic calcium salt in material entity [Term] id: CDNO:0200552 name: concentration of calcium hypochlorite in material entity def: "The concentration of calcium hypochlorite when measured in some material entity." [] synonym: "material entity calcium hypochlorite concentration" EXACT [] is_a: CDNO:0200545 ! concentration of inorganic calcium salt in material entity [Term] id: CDNO:0200553 name: concentration of calcium silicate in material entity def: "The concentration of calcium silicate when measured in some material entity." [] synonym: "material entity calcium silicate concentration" EXACT [] is_a: CDNO:0200545 ! concentration of inorganic calcium salt in material entity [Term] id: CDNO:0200554 name: concentration of organic calcium salt in material entity def: "The concentration of organic calcium salt when measured in some material entity." [] synonym: "material entity organic calcium salt concentration" EXACT [] is_a: CDNO:0200544 ! concentration of dietary calcium in material entity [Term] id: CDNO:0200555 name: concentration of calcium citrate in material entity def: "The concentration of calcium citrate when measured in some material entity." [] synonym: "material entity calcium citrate concentration" EXACT [] is_a: CDNO:0200554 ! concentration of organic calcium salt in material entity [Term] id: CDNO:0200556 name: concentration of calcium glycerophosphate in material entity def: "The concentration of calcium glycerophosphate when measured in some material entity." [] synonym: "material entity calcium glycerophosphate concentration" EXACT [] is_a: CDNO:0200554 ! concentration of organic calcium salt in material entity [Term] id: CDNO:0200557 name: concentration of calcium stearate in material entity def: "The concentration of calcium stearate when measured in some material entity." [] synonym: "material entity calcium stearate concentration" EXACT [] is_a: CDNO:0200554 ! concentration of organic calcium salt in material entity [Term] id: CDNO:0200558 name: concentration of organic calcium compound in material entity def: "The concentration of organic calcium compound when measured in some material entity." [] synonym: "material entity organic calcium compound concentration" EXACT [] is_a: CDNO:0200544 ! concentration of dietary calcium in material entity [Term] id: CDNO:0200559 name: concentration of dietary chlorine in material entity def: "The concentration of dietary chlorine when measured in some material entity." [] synonym: "material entity dietary chlorine concentration" EXACT [] xref: USDA_NDB:1088 is_a: CDNO:0200137 ! concentration of macro element in material entity [Term] id: CDNO:0200560 name: concentration of inorganic chloride in material entity def: "The concentration of inorganic chloride when measured in some material entity." [] synonym: "material entity inorganic chloride concentration" EXACT [] is_a: CDNO:0200139 ! concentration of chloride in material entity [Term] id: CDNO:0200561 name: concentration of sodium chloride in material entity def: "The concentration of sodium chloride when measured in some material entity." [] synonym: "material entity sodium chloride concentration" EXACT [] property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string is_obsolete: true replaced_by: CDNO:0200176 [Term] id: CDNO:0200562 name: concentration of calcium dichloride in material entity def: "The concentration of calcium dichloride when measured in some material entity." [] synonym: "material entity calcium dichloride concentration" EXACT [] property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string is_obsolete: true replaced_by: CDNO:0200546 [Term] id: CDNO:0200563 name: concentration of magnesium dichloride in material entity def: "The concentration of magnesium dichloride when measured in some material entity." [] synonym: "material entity magnesium dichloride concentration" EXACT [] is_a: CDNO:0200560 ! concentration of inorganic chloride in material entity is_a: CDNO:0200571 ! concentration of inorganic magnesium salt in material entity [Term] id: CDNO:0200564 name: concentration of potassium chloride in material entity def: "The concentration of potassium chloride when measured in some material entity." [] synonym: "material entity potassium chloride concentration" EXACT [] is_a: CDNO:0200560 ! concentration of inorganic chloride in material entity is_a: CDNO:0200593 ! concentration of inorganic potassium salt in material entity [Term] id: CDNO:0200565 name: concentration of lithium chloride in material entity def: "The concentration of lithium chloride when measured in some material entity." [] synonym: "material entity lithium chloride concentration" EXACT [] is_a: CDNO:0200560 ! concentration of inorganic chloride in material entity [Term] id: CDNO:0200566 name: concentration of organic chloride salt in material entity def: "The concentration of organic chloride salt when measured in some material entity." [] synonym: "material entity organic chloride salt concentration" EXACT [] is_a: CDNO:0200139 ! concentration of chloride in material entity [Term] id: CDNO:0200567 name: concentration of organochlorine compound in material entity def: "The concentration of organochlorine compound when measured in some material entity." [] synonym: "material entity organochlorine compound concentration" EXACT [] is_a: CDNO:0200139 ! concentration of chloride in material entity [Term] id: CDNO:0200568 name: concentration of hydrogen chloride in material entity def: "The concentration of hydrogen chloride when measured in some material entity." [] synonym: "material entity hydrogen chloride concentration" EXACT [] is_a: CDNO:0200139 ! concentration of chloride in material entity [Term] id: CDNO:0200569 name: concentration of hypochlorite in material entity def: "The concentration of hypochlorite when measured in some material entity." [] synonym: "material entity hypochlorite concentration" EXACT [] is_a: CDNO:0200139 ! concentration of chloride in material entity [Term] id: CDNO:0200570 name: concentration of dietary magnesium in material entity def: "The concentration of dietary magnesium when measured in some material entity." [] synonym: "material entity dietary magnesium concentration" EXACT [] xref: USDA_NDB:1090 is_a: CDNO:0200137 ! concentration of macro element in material entity [Term] id: CDNO:0200571 name: concentration of inorganic magnesium salt in material entity def: "The concentration of inorganic magnesium salt when measured in some material entity." [] synonym: "material entity inorganic magnesium salt concentration" EXACT [] is_a: CDNO:0200570 ! concentration of dietary magnesium in material entity [Term] id: CDNO:0200572 name: concentration of magnesium dichloride in material entity def: "The concentration of magnesium dichloride when measured in some material entity." [] synonym: "material entity magnesium dichloride concentration" EXACT [] property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string is_obsolete: true replaced_by: CDNO:0200563 [Term] id: CDNO:0200573 name: concentration of magnesium phosphate in material entity def: "The concentration of magnesium phosphate when measured in some material entity." [] synonym: "material entity magnesium phosphate concentration" EXACT [] is_a: CDNO:0200571 ! concentration of inorganic magnesium salt in material entity is_a: CDNO:0200580 ! concentration of inorganic phosphate salt in material entity [Term] id: CDNO:0200574 name: concentration of magnesium hydroxide in material entity def: "The concentration of magnesium hydroxide when measured in some material entity." [] synonym: "material entity magnesium hydroxide concentration" EXACT [] is_a: CDNO:0200571 ! concentration of inorganic magnesium salt in material entity [Term] id: CDNO:0200575 name: concentration of organic magnesium salt in material entity def: "The concentration of organic magnesium salt when measured in some material entity." [] synonym: "material entity organic magnesium salt concentration" EXACT [] is_a: CDNO:0200570 ! concentration of dietary magnesium in material entity [Term] id: CDNO:0200576 name: concentration of magnesium distearate in material entity def: "The concentration of magnesium distearate when measured in some material entity." [] synonym: "material entity magnesium distearate concentration" EXACT [] is_a: CDNO:0200575 ! concentration of organic magnesium salt in material entity [Term] id: CDNO:0200577 name: concentration of magnesium carbonate in material entity def: "The concentration of magnesium carbonate when measured in some material entity." [] synonym: "material entity magnesium carbonate concentration" EXACT [] is_a: CDNO:0200575 ! concentration of organic magnesium salt in material entity [Term] id: CDNO:0200578 name: concentration of dietary phosphorus in material entity def: "The concentration of dietary phosphorus when measured in some material entity." [] synonym: "material entity dietary phosphorus concentration" EXACT [] xref: USDA_NDB:1091 is_a: CDNO:0200137 ! concentration of macro element in material entity [Term] id: CDNO:0200579 name: concentration of phosphoric acid in material entity def: "The concentration of phosphoric acid when measured in some material entity." [] synonym: "material entity phosphoric acid concentration" EXACT [] is_a: CDNO:0200578 ! concentration of dietary phosphorus in material entity [Term] id: CDNO:0200580 name: concentration of inorganic phosphate salt in material entity def: "The concentration of inorganic phosphate salt when measured in some material entity." [] synonym: "material entity inorganic phosphate salt concentration" EXACT [] is_a: CDNO:0200578 ! concentration of dietary phosphorus in material entity [Term] id: CDNO:0200581 name: concentration of sodium phosphate in material entity def: "The concentration of sodium phosphate when measured in some material entity." [] synonym: "material entity sodium phosphate concentration" EXACT [] is_a: CDNO:0200580 ! concentration of inorganic phosphate salt in material entity is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity [Term] id: CDNO:0200582 name: concentration of tripotassium phosphate in material entity def: "The concentration of tripotassium phosphate when measured in some material entity." [] synonym: "material entity tripotassium phosphate concentration" EXACT [] is_a: CDNO:0200580 ! concentration of inorganic phosphate salt in material entity is_a: CDNO:0200593 ! concentration of inorganic potassium salt in material entity [Term] id: CDNO:0200583 name: concentration of iron(3+) phosphate in material entity def: "The concentration of iron(3+) phosphate when measured in some material entity." [] synonym: "material entity iron(3+) phosphate concentration" EXACT [] is_a: CDNO:0200580 ! concentration of inorganic phosphate salt in material entity is_a: CDNO:0200651 ! concentration of dietary iron in material entity [Term] id: CDNO:0200584 name: concentration of organic phosphate salt in material entity def: "The concentration of organic phosphate salt when measured in some material entity." [] synonym: "material entity organic phosphate salt concentration" EXACT [] is_a: CDNO:0200578 ! concentration of dietary phosphorus in material entity [Term] id: CDNO:0200585 name: concentration of organic phosphate compound in material entity def: "The concentration of organic phosphate compound when measured in some material entity." [] synonym: "material entity organic phosphate compound concentration" EXACT [] is_a: CDNO:0200578 ! concentration of dietary phosphorus in material entity [Term] id: CDNO:0200586 name: concentration of lysophosphatidylcholine in material entity def: "The concentration of lysophosphatidylcholine when measured in some material entity." [] synonym: "material entity lysophosphatidylcholine concentration" EXACT [] property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string is_obsolete: true replaced_by: CDNO:0200118 [Term] id: CDNO:0200587 name: concentration of phosphatidylcholine in material entity def: "The concentration of phosphatidylcholine when measured in some material entity." [] synonym: "material entity phosphatidylcholine concentration" EXACT [] property_value: IAO:0000231 CDNO:0200114 property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string is_obsolete: true [Term] id: CDNO:0200588 name: concentration of phosphatidylethanolamine in material entity def: "The concentration of phosphatidylethanolamine when measured in some material entity." [] synonym: "material entity phosphatidylethanolamine concentration" EXACT [] property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string is_obsolete: true replaced_by: CDNO:0200115 [Term] id: CDNO:0200589 name: concentration of phosphatidylinositol in material entity def: "The concentration of phosphatidylinositol when measured in some material entity." [] synonym: "material entity phosphatidylinositol concentration" EXACT [] property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string is_obsolete: true replaced_by: CDNO:0200117 [Term] id: CDNO:0200590 name: concentration of 3-sn-phosphatidyl-L-serine in material entity def: "The concentration of 3-sn-phosphatidyl-L-serine when measured in some material entity." [] synonym: "material entity 3-sn-phosphatidyl-L-serine concentration" EXACT [] is_a: CDNO:0200585 ! concentration of organic phosphate compound in material entity [Term] id: CDNO:0200591 name: concentration of myo-inositol hexakisphosphate in material entity def: "The concentration of myo-inositol hexakisphosphate when measured in some material entity." [] synonym: "material entity myo-inositol hexakisphosphate concentration" EXACT [] property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string is_obsolete: true replaced_by: CDNO:0200433 [Term] id: CDNO:0200592 name: concentration of dietary potassium in material entity def: "The concentration of dietary potassium when measured in some material entity." [] synonym: "material entity dietary potassium concentration" EXACT [] xref: USDA_NDB:1092 is_a: CDNO:0200137 ! concentration of macro element in material entity [Term] id: CDNO:0200593 name: concentration of inorganic potassium salt in material entity def: "The concentration of inorganic potassium salt when measured in some material entity." [] synonym: "material entity inorganic potassium salt concentration" EXACT [] is_a: CDNO:0200592 ! concentration of dietary potassium in material entity [Term] id: CDNO:0200595 name: concentration of potassium sulfate in material entity def: "The concentration of potassium sulfate when measured in some material entity." [] synonym: "material entity potassium sulfate concentration" EXACT [] is_a: CDNO:0200593 ! concentration of inorganic potassium salt in material entity is_a: CDNO:0200621 ! concentration of inorganic sulfate salt in material entity [Term] id: CDNO:0200596 name: concentration of organic potassium salt in material entity def: "The concentration of organic potassium salt when measured in some material entity." [] synonym: "material entity organic potassium salt concentration" EXACT [] is_a: CDNO:0200592 ! concentration of dietary potassium in material entity [Term] id: CDNO:0200597 name: concentration of potassium formate in material entity def: "The concentration of potassium formate when measured in some material entity." [] synonym: "material entity potassium formate concentration" EXACT [] is_a: CDNO:0200596 ! concentration of organic potassium salt in material entity [Term] id: CDNO:0200598 name: concentration of potassium bitartrate in material entity def: "The concentration of potassium bitartrate when measured in some material entity." [] synonym: "material entity potassium bitartrate concentration" EXACT [] is_a: CDNO:0200596 ! concentration of organic potassium salt in material entity [Term] id: CDNO:0200599 name: concentration of dietary sodium in material entity def: "The concentration of dietary sodium when measured in some material entity." [] synonym: "material entity dietary sodium concentration" EXACT [] xref: USDA_NDB:1093 is_a: CDNO:0200137 ! concentration of macro element in material entity [Term] id: CDNO:0200600 name: concentration of inorganic sodium salt in material entity def: "The concentration of inorganic sodium salt when measured in some material entity." [] synonym: "material entity inorganic sodium salt concentration" EXACT [] is_a: CDNO:0200599 ! concentration of dietary sodium in material entity [Term] id: CDNO:0200601 name: concentration of sodium chloride in material entity def: "The concentration of sodium chloride when measured in some material entity." [] synonym: "material entity sodium chloride concentration" EXACT [] property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string is_obsolete: true replaced_by: CDNO:0200176 [Term] id: CDNO:0200602 name: concentration of sodium hydrogencarbonate in material entity def: "The concentration of sodium hydrogencarbonate when measured in some material entity." [] synonym: "material entity sodium hydrogencarbonate concentration" EXACT [] is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity [Term] id: CDNO:0200603 name: concentration of sodium sulfate in material entity def: "The concentration of sodium sulfate when measured in some material entity." [] synonym: "material entity sodium sulfate concentration" EXACT [] is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity is_a: CDNO:0200621 ! concentration of inorganic sulfate salt in material entity [Term] id: CDNO:0200604 name: concentration of sodium hydrogensulfite in material entity def: "The concentration of sodium hydrogensulfite when measured in some material entity." [] synonym: "material entity sodium hydrogensulfite concentration" EXACT [] is_a: CDNO:0200603 ! concentration of sodium sulfate in material entity [Term] id: CDNO:0200605 name: concentration of sodium borohydride in material entity def: "The concentration of sodium borohydride when measured in some material entity." [] synonym: "material entity sodium borohydride concentration" EXACT [] is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity [Term] id: CDNO:0200606 name: concentration of sodium bromate in material entity def: "The concentration of sodium bromate when measured in some material entity." [] synonym: "material entity sodium bromate concentration" EXACT [] is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity [Term] id: CDNO:0200607 name: concentration of sodium chlorate in material entity def: "The concentration of sodium chlorate when measured in some material entity." [] synonym: "material entity sodium chlorate concentration" EXACT [] is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity [Term] id: CDNO:0200608 name: concentration of sodium cyanide in material entity def: "The concentration of sodium cyanide when measured in some material entity." [] synonym: "material entity sodium cyanide concentration" EXACT [] is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity [Term] id: CDNO:0200609 name: concentration of sodium fluoride in material entity def: "The concentration of sodium fluoride when measured in some material entity." [] synonym: "material entity sodium fluoride concentration" EXACT [] is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity [Term] id: CDNO:0200610 name: concentration of sodium hydroxide in material entity def: "The concentration of sodium hydroxide when measured in some material entity." [] synonym: "material entity sodium hydroxide concentration" EXACT [] is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity [Term] id: CDNO:0200611 name: concentration of Sodium iodate in material entity def: "The concentration of Sodium iodate when measured in some material entity." [] synonym: "material entity Sodium iodate concentration" EXACT [] is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity [Term] id: CDNO:0200612 name: concentration of sodium nitrate in material entity def: "The concentration of sodium nitrate when measured in some material entity." [] synonym: "material entity sodium nitrate concentration" EXACT [] is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity [Term] id: CDNO:0200613 name: concentration of organic sodium salt in material entity def: "The concentration of organic sodium salt when measured in some material entity." [] synonym: "material entity organic sodium salt concentration" EXACT [] is_a: CDNO:0200599 ! concentration of dietary sodium in material entity [Term] id: CDNO:0200614 name: concentration of sodium oxalate in material entity def: "The concentration of sodium oxalate when measured in some material entity." [] synonym: "material entity sodium oxalate concentration" EXACT [] is_a: CDNO:0200613 ! concentration of organic sodium salt in material entity [Term] id: CDNO:0200615 name: concentration of sodium L-tartrate in material entity def: "The concentration of sodium L-tartrate when measured in some material entity." [] synonym: "material entity sodium L-tartrate concentration" EXACT [] is_a: CDNO:0200613 ! concentration of organic sodium salt in material entity [Term] id: CDNO:0200616 name: concentration of sodium formate in material entity def: "The concentration of sodium formate when measured in some material entity." [] synonym: "material entity sodium formate concentration" EXACT [] is_a: CDNO:0200613 ! concentration of organic sodium salt in material entity [Term] id: CDNO:0200617 name: concentration of sodium phenolate in material entity def: "The concentration of sodium phenolate when measured in some material entity." [] synonym: "material entity sodium phenolate concentration" EXACT [] is_a: CDNO:0200613 ! concentration of organic sodium salt in material entity [Term] id: CDNO:0200618 name: concentration of sodium citrate in material entity def: "The concentration of sodium citrate when measured in some material entity." [] synonym: "material entity sodium citrate concentration" EXACT [] is_a: CDNO:0200613 ! concentration of organic sodium salt in material entity [Term] id: CDNO:0200619 name: concentration of dietary sulfur in material entity def: "The concentration of dietary sulfur when measured in some material entity." [] synonym: "material entity dietary sulfur concentration" EXACT [] xref: USDA_NDB:1094 is_a: CDNO:0200137 ! concentration of macro element in material entity [Term] id: CDNO:0200620 name: concentration of sulfite in material entity def: "The concentration of sulfite when measured in some material entity." [] synonym: "material entity sulfite concentration" EXACT [] is_a: CDNO:0200619 ! concentration of dietary sulfur in material entity [Term] id: CDNO:0200621 name: concentration of inorganic sulfate salt in material entity def: "The concentration of inorganic sulfate salt when measured in some material entity." [] synonym: "material entity inorganic sulfate salt concentration" EXACT [] is_a: CDNO:0200619 ! concentration of dietary sulfur in material entity [Term] id: CDNO:0200622 name: concentration of magnesium sulfate in material entity def: "The concentration of magnesium sulfate when measured in some material entity." [] synonym: "material entity magnesium sulfate concentration" EXACT [] is_a: CDNO:0200621 ! concentration of inorganic sulfate salt in material entity [Term] id: CDNO:0200623 name: concentration of iron(2+) sulfate (anhydrous) in material entity def: "The concentration of iron(2+) sulfate (anhydrous) when measured in some material entity." [] synonym: "material entity iron(2+) sulfate (anhydrous) concentration" EXACT [] is_a: CDNO:0200621 ! concentration of inorganic sulfate salt in material entity is_a: CDNO:0200652 ! concentration of inorganic iron salt in material entity [Term] id: CDNO:0200624 name: concentration of sodium hydrogensulfite in material entity def: "The concentration of sodium hydrogensulfite when measured in some material entity." [] synonym: "material entity sodium hydrogensulfite concentration" EXACT [] property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string is_obsolete: true replaced_by: CDNO:0200604 [Term] id: CDNO:0200625 name: concentration of copper(II) sulfate in material entity def: "The concentration of copper(II) sulfate when measured in some material entity." [] synonym: "material entity copper(II) sulfate concentration" EXACT [] is_a: CDNO:0200621 ! concentration of inorganic sulfate salt in material entity is_a: CDNO:0200643 ! concentration of inorganic copper salt in material entity [Term] id: CDNO:0200626 name: concentration of organic sulfate in material entity def: "The concentration of organic sulfate when measured in some material entity." [] synonym: "material entity organic sulfate concentration" EXACT [] is_a: CDNO:0200619 ! concentration of dietary sulfur in material entity [Term] id: CDNO:0200627 name: concentration of organosulfur compound in material entity def: "The concentration of organosulfur compound when measured in some material entity." [] synonym: "material entity organosulfur compound concentration" EXACT [] is_a: CDNO:0200619 ! concentration of dietary sulfur in material entity [Term] id: CDNO:0200628 name: concentration of thiol in material entity def: "The concentration of thiol when measured in some material entity." [] synonym: "material entity thiol concentration" EXACT [] is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity [Term] id: CDNO:0200629 name: concentration of glutathione in material entity def: "The concentration of glutathione when measured in some material entity." [] synonym: "material entity glutathione concentration" EXACT [] is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity [Term] id: CDNO:0200630 name: concentration of sulfonyldimethane in material entity def: "The concentration of sulfonyldimethane when measured in some material entity." [] synonym: "material entity sulfonyldimethane concentration" EXACT [] is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity [Term] id: CDNO:0200631 name: concentration of dimethyl sulfoxide in material entity def: "The concentration of dimethyl sulfoxide when measured in some material entity." [] synonym: "material entity dimethyl sulfoxide concentration" EXACT [] is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity [Term] id: CDNO:0200632 name: concentration of cysteine in material entity def: "The concentration of cysteine when measured in some material entity." [] synonym: "material entity cysteine concentration" EXACT [] xref: USDA_NDB:1232 property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string is_obsolete: true replaced_by: CDNO:0200051 [Term] id: CDNO:0200633 name: concentration of methionine in material entity def: "The concentration of methionine when measured in some material entity." [] synonym: "material entity methionine concentration" EXACT [] xref: USDA_NDB:1215 property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string is_obsolete: true replaced_by: CDNO:0200060 [Term] id: CDNO:0200634 name: concentration of glycosinolate in material entity def: "The concentration of glycosinolate when measured in some material entity." [] synonym: "material entity glycosinolate concentration" EXACT [] is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity [Term] id: CDNO:0200635 name: concentration of sinigrin in material entity def: "The concentration of sinigrin when measured in some material entity." [] synonym: "material entity sinigrin concentration" EXACT [] is_a: CDNO:0200634 ! concentration of glycosinolate in material entity [Term] id: CDNO:0200636 name: concentration of isothiocyanate in material entity def: "The concentration of isothiocyanate when measured in some material entity." [] synonym: "material entity isothiocyanate concentration" EXACT [] is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity [Term] id: CDNO:0200637 name: concentration of allyl isothiocyanate in material entity def: "The concentration of allyl isothiocyanate when measured in some material entity." [] synonym: "material entity allyl isothiocyanate concentration" EXACT [] is_a: CDNO:0200636 ! concentration of isothiocyanate in material entity [Term] id: CDNO:0200638 name: concentration of sulfur dioxide in material entity def: "The concentration of sulfur dioxide when measured in some material entity." [] synonym: "material entity sulfur dioxide concentration" EXACT [] is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity [Term] id: CDNO:0200639 name: concentration of dietary chromium in material entity def: "The concentration of dietary chromium when measured in some material entity." [] synonym: "material entity dietary chromium concentration" EXACT [] xref: USDA_NDB:1096 is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200640 name: concentration of inorganic chromium salt in material entity def: "The concentration of inorganic chromium salt when measured in some material entity." [] synonym: "material entity inorganic chromium salt concentration" EXACT [] is_a: CDNO:0200639 ! concentration of dietary chromium in material entity [Term] id: CDNO:0200641 name: concentration of organic chromium salt in material entity def: "The concentration of organic chromium salt when measured in some material entity." [] synonym: "material entity organic chromium salt concentration" EXACT [] is_a: CDNO:0200639 ! concentration of dietary chromium in material entity [Term] id: CDNO:0200642 name: concentration of dietary copper in material entity def: "The concentration of dietary copper when measured in some material entity." [] synonym: "material entity dietary copper concentration" EXACT [] xref: USDA_NDB:1098 is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200643 name: concentration of inorganic copper salt in material entity def: "The concentration of inorganic copper salt when measured in some material entity." [] synonym: "material entity inorganic copper salt concentration" EXACT [] is_a: CDNO:0200642 ! concentration of dietary copper in material entity [Term] id: CDNO:0200644 name: concentration of organic copper salt in material entity def: "The concentration of organic copper salt when measured in some material entity." [] synonym: "material entity organic copper salt concentration" EXACT [] is_a: CDNO:0200642 ! concentration of dietary copper in material entity [Term] id: CDNO:0200645 name: concentration of dietary fluorine in material entity def: "The concentration of dietary fluorine when measured in some material entity." [] synonym: "material entity dietary fluorine concentration" EXACT [] is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200646 name: concentration of inorganic fluoride salt in material entity def: "The concentration of inorganic fluoride salt when measured in some material entity." [] synonym: "material entity inorganic fluoride salt concentration" EXACT [] is_a: CDNO:0200645 ! concentration of dietary fluorine in material entity [Term] id: CDNO:0200647 name: concentration of organic fluoride salt in material entity def: "The concentration of organic fluoride salt when measured in some material entity." [] synonym: "material entity organic fluoride salt concentration" EXACT [] is_a: CDNO:0200645 ! concentration of dietary fluorine in material entity [Term] id: CDNO:0200648 name: concentration of dietary iodine in material entity def: "The concentration of dietary iodine when measured in some material entity." [] synonym: "material entity dietary iodine concentration" EXACT [] xref: USDA_NDB:1100 is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200649 name: concentration of inorganic iodine salt in material entity def: "The concentration of inorganic iodine salt when measured in some material entity." [] synonym: "material entity inorganic iodine salt concentration" EXACT [] is_a: CDNO:0200648 ! concentration of dietary iodine in material entity [Term] id: CDNO:0200650 name: concentration of organic iodine salt in material entity def: "The concentration of organic iodine salt when measured in some material entity." [] synonym: "material entity organic iodine salt concentration" EXACT [] is_a: CDNO:0200648 ! concentration of dietary iodine in material entity [Term] id: CDNO:0200651 name: concentration of dietary iron in material entity def: "The concentration of dietary iron when measured in some material entity." [] synonym: "material entity dietary iron concentration" EXACT [] xref: USDA_NDB:1089 is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200652 name: concentration of inorganic iron salt in material entity def: "The concentration of inorganic iron salt when measured in some material entity." [] synonym: "material entity inorganic iron salt concentration" EXACT [] is_a: CDNO:0200651 ! concentration of dietary iron in material entity [Term] id: CDNO:0200653 name: concentration of iron(2+) sulfate (anhydrous) in material entity def: "The concentration of iron(2+) sulfate (anhydrous) when measured in some material entity." [] synonym: "material entity iron(2+) sulfate (anhydrous) concentration" EXACT [] property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string is_obsolete: true replaced_by: CDNO:0200451 [Term] id: CDNO:0200654 name: concentration of organic iron salt in material entity def: "The concentration of organic iron salt when measured in some material entity." [] synonym: "material entity organic iron salt concentration" EXACT [] is_a: CDNO:0200651 ! concentration of dietary iron in material entity [Term] id: CDNO:0200655 name: concentration of organic iron compound in material entity def: "The concentration of organic iron compound when measured in some material entity." [] synonym: "material entity organic iron compound concentration" EXACT [] is_a: CDNO:0200651 ! concentration of dietary iron in material entity [Term] id: CDNO:0200656 name: concentration of ferric ammonium citrate in material entity def: "The concentration of ferric ammonium citrate when measured in some material entity." [] synonym: "material entity ferric ammonium citrate concentration" EXACT [] is_a: CDNO:0200655 ! concentration of organic iron compound in material entity [Term] id: CDNO:0200657 name: concentration of dietary manganese in material entity def: "The concentration of dietary manganese when measured in some material entity." [] synonym: "material entity dietary manganese concentration" EXACT [] xref: USDA_NDB:1101 is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200658 name: concentration of manganese(3+) in material entity def: "The concentration of manganese(3+) when measured in some material entity." [] synonym: "material entity manganese(3+) concentration" EXACT [] is_a: CDNO:0200657 ! concentration of dietary manganese in material entity [Term] id: CDNO:0200659 name: concentration of inorganic manganese salt in material entity def: "The concentration of inorganic manganese salt when measured in some material entity." [] synonym: "material entity inorganic manganese salt concentration" EXACT [] is_a: CDNO:0200657 ! concentration of dietary manganese in material entity [Term] id: CDNO:0200660 name: concentration of organic manganese salt in material entity def: "The concentration of organic manganese salt when measured in some material entity." [] synonym: "material entity organic manganese salt concentration" EXACT [] is_a: CDNO:0200657 ! concentration of dietary manganese in material entity [Term] id: CDNO:0200661 name: concentration of dietary molybdenum in material entity def: "The concentration of dietary molybdenum when measured in some material entity." [] synonym: "material entity dietary molybdenum concentration" EXACT [] xref: USDA_NDB:1102 is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200662 name: concentration of molybdenum(6+) in material entity def: "The concentration of molybdenum(6+) when measured in some material entity." [] synonym: "material entity molybdenum(6+) concentration" EXACT [] is_a: CDNO:0200661 ! concentration of dietary molybdenum in material entity [Term] id: CDNO:0200663 name: concentration of inorganic molybdenum salt in material entity def: "The concentration of inorganic molybdenum salt when measured in some material entity." [] synonym: "material entity inorganic molybdenum salt concentration" EXACT [] is_a: CDNO:0200661 ! concentration of dietary molybdenum in material entity [Term] id: CDNO:0200664 name: concentration of organic molybdenum salt in material entity def: "The concentration of organic molybdenum salt when measured in some material entity." [] synonym: "material entity organic molybdenum salt concentration" EXACT [] is_a: CDNO:0200661 ! concentration of dietary molybdenum in material entity [Term] id: CDNO:0200665 name: concentration of dietary selenium in material entity def: "The concentration of dietary selenium when measured in some material entity." [] synonym: "material entity dietary selenium concentration" EXACT [] xref: USDA_NDB:1103 is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200666 name: concentration of selenium(4+) in material entity def: "The concentration of selenium(4+) when measured in some material entity." [] synonym: "material entity selenium(4+) concentration" EXACT [] is_a: CDNO:0200665 ! concentration of dietary selenium in material entity [Term] id: CDNO:0200667 name: concentration of selenium(6+) in material entity def: "The concentration of selenium(6+) when measured in some material entity." [] synonym: "material entity selenium(6+) concentration" EXACT [] is_a: CDNO:0200665 ! concentration of dietary selenium in material entity [Term] id: CDNO:0200668 name: concentration of inorganic selenium salt in material entity def: "The concentration of inorganic selenium salt when measured in some material entity." [] synonym: "material entity inorganic selenium salt concentration" EXACT [] is_a: CDNO:0200665 ! concentration of dietary selenium in material entity [Term] id: CDNO:0200669 name: concentration of organic selenium salt in material entity def: "The concentration of organic selenium salt when measured in some material entity." [] synonym: "material entity organic selenium salt concentration" EXACT [] is_a: CDNO:0200665 ! concentration of dietary selenium in material entity [Term] id: CDNO:0200670 name: concentration of dietary zinc in material entity def: "The concentration of dietary zinc when measured in some material entity." [] synonym: "material entity dietary zinc concentration" EXACT [] xref: USDA_NDB:1095 is_a: CDNO:0200146 ! concentration of trace element in material entity [Term] id: CDNO:0200671 name: concentration of inorganic zinc salt in material entity def: "The concentration of inorganic zinc salt when measured in some material entity." [] synonym: "material entity inorganic zinc salt concentration" EXACT [] is_a: CDNO:0200670 ! concentration of dietary zinc in material entity [Term] id: CDNO:0200672 name: concentration of organic zinc salt in material entity def: "The concentration of organic zinc salt when measured in some material entity." [] synonym: "material entity organic zinc salt concentration" EXACT [] is_a: CDNO:0200670 ! concentration of dietary zinc in material entity [Term] id: CDNO:0200673 name: concentration of collagen in material entity def: "The concentration of collagen when measured in some material entity." [] synonym: "material entity collagen concentration" EXACT [] is_a: CDNO:0200040 ! concentration of protein in material entity [Term] id: CDNO:0200674 name: concentration of elastin in material entity def: "The concentration of elastin when measured in some material entity." [] synonym: "material entity elastin concentration" EXACT [] is_a: CDNO:0200040 ! concentration of protein in material entity [Term] id: CDNO:0200675 name: concentration of fibrin in material entity def: "The concentration of fibrin when measured in some material entity." [] synonym: "material entity fibrin concentration" EXACT [] is_a: CDNO:0200040 ! concentration of protein in material entity [Term] id: CDNO:0200676 name: concentration of hemoglobin in material entity def: "The concentration of hemoglobin when measured in some material entity." [] synonym: "material entity hemoglobin concentration" EXACT [] is_a: CDNO:0200040 ! concentration of protein in material entity [Term] id: CDNO:0200677 name: concentration of myoglobin in material entity def: "The concentration of myoglobin when measured in some material entity." [] synonym: "material entity myoglobin concentration" EXACT [] is_a: CDNO:0200040 ! concentration of protein in material entity [Term] id: CDNO:0200678 name: concentration of beta-lactoglobulin in material entity def: "The concentration of beta-lactoglobulin when measured in some material entity." [] synonym: "material entity beta-lactoglobulin concentration" EXACT [] is_a: CDNO:0200040 ! concentration of protein in material entity [Term] id: CDNO:0200679 name: concentration of napin in material entity def: "The concentration of napin when measured in some material entity." [] synonym: "material entity napin concentration" EXACT [] is_a: CDNO:0200040 ! concentration of protein in material entity [Term] id: CDNO:0200680 name: concentration of gliadin in material entity def: "The concentration of gliadin when measured in some material entity." [] synonym: "material entity gliadin concentration" EXACT [] is_a: CDNO:0200040 ! concentration of protein in material entity [Term] id: CDNO:0200681 name: concentration of L-fucose in material entity def: "The concentration of L-fucose when measured in some material entity." [] synonym: "material entity L-fucose concentration" EXACT [] is_a: CDNO:0200018 ! concentration of fucose in material entity [Term] id: CDNO:0200682 name: concentration of D-xylose in material entity def: "The concentration of D-xylose when measured in some material entity." [] synonym: "material entity D-xylose concentration" EXACT [] is_a: CDNO:0200019 ! concentration of xylose in material entity [Term] id: CDNO:0200683 name: concentration of L-arabinofuranose in material entity def: "The concentration of L-arabinofuranose when measured in some material entity." [] synonym: "material entity L-arabinofuranose concentration" EXACT [] is_a: CDNO:0200020 ! concentration of arabinose in material entity [Term] id: CDNO:0200684 name: concentration of L-arabinopyranose in material entity def: "The concentration of L-arabinopyranose when measured in some material entity." [] synonym: "material entity L-arabinopyranose concentration" EXACT [] is_a: CDNO:0200020 ! concentration of arabinose in material entity [Term] id: CDNO:0200685 name: concentration of lactose in material entity def: "The concentration of lactose when measured in some material entity." [] synonym: "material entity lactose concentration" EXACT [] xref: INFOODs:LACS xref: USDA_NDB:1013 is_a: CDNO:0200024 ! concentration of disaccharide in material entity is_a: CDNO:0200034 ! concentration of free sugar in material entity [Term] id: CDNO:0200686 name: concentration of lactulose in material entity def: "The concentration of lactulose when measured in some material entity." [] synonym: "material entity lactulose concentration" EXACT [] is_a: CDNO:0200024 ! concentration of disaccharide in material entity [Term] id: CDNO:0200687 name: concentration of D-mannose in material entity def: "The concentration of D-mannose when measured in some material entity." [] synonym: "material entity D-mannose concentration" EXACT [] is_a: CDNO:0200022 ! concentration of mannose in material entity [Term] id: CDNO:0200688 name: concentration of β-D-Gal-(1→3)-β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-D-Glc in material entity def: "The concentration of β-D-Gal-(1→3)-β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-D-Glc when measured in some material entity." [] synonym: "material entity β-D-Gal-(1→3)-β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-D-Glc concentration" EXACT [] is_a: CDNO:0200028 ! concentration of oligosaccharide in material entity [Term] id: CDNO:0200689 name: concentration of dextrins in material entity def: "The concentration of dextrins when measured in some material entity." [] synonym: "material entity dextrins concentration" EXACT [] xref: INFOODs:DEXTN is_a: CDNO:0200468 ! concentration of glucan in material entity [Term] id: CDNO:0200690 name: concentration of maltodextrin in material entity def: "The concentration of maltodextrin when measured in some material entity." [] synonym: "material entity maltodextrin concentration" EXACT [] xref: INFOODs:MALTDEX is_a: CDNO:0200689 ! concentration of dextrins in material entity [Term] id: CDNO:0200691 name: concentration of cyclodextrin in material entity def: "The concentration of cyclodextrin when measured in some material entity." [] synonym: "material entity cyclodextrin concentration" EXACT [] is_a: CDNO:0200690 ! concentration of maltodextrin in material entity [Term] id: CDNO:0200692 name: concentration of amylodextrin in material entity def: "The concentration of amylodextrin when measured in some material entity." [] synonym: "material entity amylodextrin concentration" EXACT [] is_a: CDNO:0200689 ! concentration of dextrins in material entity [Term] id: CDNO:0200693 name: concentration of cellodextrin in material entity def: "The concentration of cellodextrin when measured in some material entity." [] synonym: "material entity cellodextrin concentration" EXACT [] is_a: CDNO:0200689 ! concentration of dextrins in material entity [Term] id: CDNO:0200694 name: concentration of gum in material entity def: "The concentration of gum when measured in some material entity." [] synonym: "material entity gum concentration" EXACT [] xref: INFOODs:GUMS is_a: CDNO:0200006 ! concentration of polysaccharide in material entity [Term] id: CDNO:0200695 name: concentration of heteroglycan in material entity def: "The concentration of heteroglycan when measured in some material entity." [] synonym: "material entity heteroglycan concentration" EXACT [] is_a: CDNO:0200694 ! concentration of gum in material entity [Term] id: CDNO:0200696 name: concentration of alginic acid in material entity def: "The concentration of alginic acid when measured in some material entity." [] synonym: "material entity alginic acid concentration" EXACT [] is_a: CDNO:0200695 ! concentration of heteroglycan in material entity [Term] id: CDNO:0200697 name: concentration of carrageenan in material entity def: "The concentration of carrageenan when measured in some material entity." [] synonym: "material entity carrageenan concentration" EXACT [] is_a: CDNO:0200694 ! concentration of gum in material entity [Term] id: CDNO:0200698 name: concentration of ι-carrageenan in material entity def: "The concentration of ι-carrageenan when measured in some material entity." [] synonym: "material entity ι-carrageenan concentration" EXACT [] is_a: CDNO:0200697 ! concentration of carrageenan in material entity [Term] id: CDNO:0200699 name: concentration of κ-carrageenan in material entity def: "The concentration of κ-carrageenan when measured in some material entity." [] synonym: "material entity κ-carrageenan concentration" EXACT [] is_a: CDNO:0200697 ! concentration of carrageenan in material entity [Term] id: CDNO:0200700 name: concentration of λ-carrageenan in material entity def: "The concentration of λ-carrageenan when measured in some material entity." [] synonym: "material entity λ-carrageenan concentration" EXACT [] is_a: CDNO:0200697 ! concentration of carrageenan in material entity [Term] id: CDNO:0200701 name: concentration of xanthan in material entity def: "The concentration of xanthan when measured in some material entity." [] synonym: "material entity xanthan concentration" EXACT [] is_a: CDNO:0200694 ! concentration of gum in material entity [Term] id: CDNO:0200702 name: concentration of ketose in material entity def: "The concentration of ketose when measured in some material entity." [] synonym: "material entity ketose concentration" EXACT [] is_a: CDNO:0200012 ! concentration of monosaccharide in material entity [Term] id: CDNO:0200703 name: concentration of ketohexose in material entity def: "The concentration of ketohexose when measured in some material entity." [] synonym: "material entity ketohexose concentration" EXACT [] is_a: CDNO:0200702 ! concentration of ketose in material entity [Term] id: CDNO:0200704 name: concentration of psicose in material entity def: "The concentration of psicose when measured in some material entity." [] synonym: "material entity psicose concentration" EXACT [] is_a: CDNO:0200703 ! concentration of ketohexose in material entity [Term] id: CDNO:0200705 name: concentration of polyol in material entity def: "The concentration of polyol when measured in some material entity." [] synonym: "material entity polyol concentration" EXACT [] property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string is_obsolete: true replaced_by: CDNO:0200444 [Term] id: CDNO:0200706 name: concentration of maltitol in material entity def: "The concentration of maltitol when measured in some material entity." [] synonym: "material entity maltitol concentration" EXACT [] xref: INFOODs:MALTL is_a: CDNO:0200444 ! concentration of polyol in material entity [Term] id: CDNO:0200707 name: concentration of mannitol in material entity def: "The concentration of mannitol when measured in some material entity." [] synonym: "material entity mannitol concentration" EXACT [] property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string is_obsolete: true replaced_by: CDNO:0200445 [Term] id: CDNO:0200708 name: concentration of glycerol in material entity def: "The concentration of glycerol when measured in some material entity." [] synonym: "material entity glycerol concentration" EXACT [] property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string is_obsolete: true replaced_by: CDNO:0200451 [Term] id: CDNO:0200709 name: concentration of glucitol in material entity def: "The concentration of glucitol when measured in some material entity." [] synonym: "material entity glucitol concentration" EXACT [] property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string is_obsolete: true replaced_by: CDNO:0200447 [Term] id: CDNO:0200710 name: concentration of xylitol in material entity def: "The concentration of xylitol when measured in some material entity." [] synonym: "material entity xylitol concentration" EXACT [] property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string is_obsolete: true replaced_by: CDNO:0200446 [Term] id: CDNO:0200711 name: concentration of lactitol in material entity def: "The concentration of lactitol when measured in some material entity." [] synonym: "material entity lactitol concentration" EXACT [] xref: INFOODs:LACTL is_a: CDNO:0200444 ! concentration of polyol in material entity [Term] id: CDNO:0200712 name: concentration of isomalt in material entity def: "The concentration of isomalt when measured in some material entity." [] synonym: "material entity isomalt concentration" EXACT [] xref: INFOODs:ISOMALT is_a: CDNO:0200444 ! concentration of polyol in material entity [Term] id: CDNO:0200713 name: concentration of erythritol in material entity def: "The concentration of erythritol when measured in some material entity." [] synonym: "material entity erythritol concentration" EXACT [] xref: INFOODs:ERYTHL is_a: CDNO:0200444 ! concentration of polyol in material entity [Term] id: CDNO:0200714 name: concentration of alditol in material entity def: "The concentration of alditol when measured in some material entity." [] synonym: "material entity alditol concentration" EXACT [] is_a: CDNO:0200444 ! concentration of polyol in material entity [Term] id: CDNO:0200715 name: concentration of D-galacturonic acid in material entity def: "The concentration of D-galacturonic acid when measured in some material entity." [] synonym: "material entity D-galacturonic acid concentration" EXACT [] is_a: CDNO:0200017 ! concentration of galacturonic acid in material entity [Term] id: CDNO:0200716 name: concentration of 6-O-α-D-glucopyranosyl-D-fructofuranose in material entity def: "The concentration of 6-O-α-D-glucopyranosyl-D-fructofuranose when measured in some material entity." [] synonym: "material entity 6-O-α-D-glucopyranosyl-D-fructofuranose concentration" EXACT [] is_a: CDNO:0200024 ! concentration of disaccharide in material entity [Term] id: CDNO:0200717 name: concentration of sialic acid in material entity def: "The concentration of sialic acid when measured in some material entity." [] synonym: "material entity sialic acid concentration" EXACT [] is_a: CDNO:0200005 ! concentration of carbohydrate in material entity [Term] id: CDNO:0200718 name: concentration of Polydextrose in material entity def: "The concentration of Polydextrose when measured in some material entity." [] synonym: "material entity Polydextrose concentration" EXACT [] is_a: CDNO:0200005 ! concentration of carbohydrate in material entity [Term] id: CDNO:0200719 name: concentration of chitosan in material entity def: "The concentration of chitosan when measured in some material entity." [] synonym: "material entity chitosan concentration" EXACT [] is_a: CDNO:0200005 ! concentration of carbohydrate in material entity [Term] id: CDNO:0200720 name: concentration of 8,5'-diferulic acid in material entity def: "The concentration of 8,5'-diferulic acid when measured in some material entity." [] synonym: "material entity 8,5'-diferulic acid concentration" EXACT [] is_a: CDNO:0200221 ! concentration of polyphenol in material entity [Term] id: CDNO:0200721 name: concentration of piceatannol in material entity def: "The concentration of piceatannol when measured in some material entity." [] synonym: "material entity piceatannol concentration" EXACT [] is_a: CDNO:0200221 ! concentration of polyphenol in material entity [Term] id: CDNO:0200722 name: concentration of acteoside in material entity def: "The concentration of acteoside when measured in some material entity." [] synonym: "material entity acteoside concentration" EXACT [] is_a: CDNO:0200221 ! concentration of polyphenol in material entity [Term] id: CDNO:0200723 name: concentration of pelargonin in material entity def: "The concentration of pelargonin when measured in some material entity." [] synonym: "material entity pelargonin concentration" EXACT [] is_a: CDNO:0200221 ! concentration of polyphenol in material entity [Term] id: CDNO:0200724 name: concentration of (+)-pinoresinol in material entity def: "The concentration of (+)-pinoresinol when measured in some material entity." [] synonym: "material entity (+)-pinoresinol concentration" EXACT [] is_a: CDNO:0200221 ! concentration of polyphenol in material entity [Term] id: CDNO:0200725 name: concentration of (-)-secoisolariciresinol in material entity def: "The concentration of (-)-secoisolariciresinol when measured in some material entity." [] synonym: "material entity (-)-secoisolariciresinol concentration" EXACT [] is_a: CDNO:0200221 ! concentration of polyphenol in material entity [Term] id: CDNO:0200726 name: concentration of demethoxycurcumin in material entity def: "The concentration of demethoxycurcumin when measured in some material entity." [] synonym: "material entity demethoxycurcumin concentration" EXACT [] is_a: CDNO:0200221 ! concentration of polyphenol in material entity [Term] id: CDNO:0200727 name: concentration of (-)-matairesinol in material entity def: "The concentration of (-)-matairesinol when measured in some material entity." [] synonym: "material entity (-)-matairesinol concentration" EXACT [] is_a: CDNO:0200221 ! concentration of polyphenol in material entity [Term] id: CDNO:0200728 name: concentration of bisdemethoxycurcumin in material entity def: "The concentration of bisdemethoxycurcumin when measured in some material entity." [] synonym: "material entity bisdemethoxycurcumin concentration" EXACT [] is_a: CDNO:0200221 ! concentration of polyphenol in material entity [Term] id: CDNO:0200729 name: concentration of (+)-catechin-3'-methyl ether in material entity def: "The concentration of (+)-catechin-3'-methyl ether when measured in some material entity." [] synonym: "material entity (+)-catechin-3'-methyl ether concentration" EXACT [] is_a: CDNO:0200221 ! concentration of polyphenol in material entity [Term] id: CDNO:0200730 name: concentration of 4'-O-methyl-(−)-epicatechin in material entity def: "The concentration of 4'-O-methyl-(−)-epicatechin when measured in some material entity." [] synonym: "material entity 4'-O-methyl-(−)-epicatechin concentration" EXACT [] is_a: CDNO:0200221 ! concentration of polyphenol in material entity [Term] id: CDNO:0200731 name: concentration of curcumin in material entity def: "The concentration of curcumin when measured in some material entity." [] synonym: "material entity curcumin concentration" EXACT [] is_a: CDNO:0200221 ! concentration of polyphenol in material entity [Term] id: CDNO:0200732 name: concentration of (2-cis,6-cis)-farnesol in material entity def: "The concentration of (2-cis,6-cis)-farnesol when measured in some material entity." [] synonym: "material entity (2-cis,6-cis)-farnesol concentration" EXACT [] is_a: CDNO:0200221 ! concentration of polyphenol in material entity [Term] id: CDNO:0200733 name: concentration of (E)-trans-miyabenol C in material entity def: "The concentration of (E)-trans-miyabenol C when measured in some material entity." [] synonym: "material entity (E)-trans-miyabenol C concentration" EXACT [] is_a: CDNO:0200221 ! concentration of polyphenol in material entity is_a: CDNO:0200421 ! concentration of triterpenoid in material entity [Term] id: CDNO:0200734 name: concentration of trans-rhaponticin in material entity def: "The concentration of trans-rhaponticin when measured in some material entity." [] synonym: "material entity trans-rhaponticin concentration" EXACT [] is_a: CDNO:0200221 ! concentration of polyphenol in material entity [Term] id: CDNO:0200735 name: concentration of stilbenol in material entity def: "The concentration of stilbenol when measured in some material entity." [] synonym: "material entity stilbenol concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200736 name: concentration of pinosylvin in material entity def: "The concentration of pinosylvin when measured in some material entity." [] synonym: "material entity pinosylvin concentration" EXACT [] is_a: CDNO:0200735 ! concentration of stilbenol in material entity [Term] id: CDNO:0200737 name: concentration of resveratrol sulfate in material entity def: "The concentration of resveratrol sulfate when measured in some material entity." [] synonym: "material entity resveratrol sulfate concentration" EXACT [] is_a: CDNO:0200735 ! concentration of stilbenol in material entity [Term] id: CDNO:0200738 name: concentration of guaiacol in material entity def: "The concentration of guaiacol when measured in some material entity." [] synonym: "material entity guaiacol concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200739 name: concentration of (E)-sinapaldehyde in material entity def: "The concentration of (E)-sinapaldehyde when measured in some material entity." [] synonym: "material entity (E)-sinapaldehyde concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200740 name: concentration of 4-hydroxyphenylacetic acid in material entity def: "The concentration of 4-hydroxyphenylacetic acid when measured in some material entity." [] synonym: "material entity 4-hydroxyphenylacetic acid concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200741 name: concentration of hydroxybenzaldehyde in material entity def: "The concentration of hydroxybenzaldehyde when measured in some material entity." [] synonym: "material entity hydroxybenzaldehyde concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200742 name: concentration of 4-hydroxybenzaldehyde in material entity def: "The concentration of 4-hydroxybenzaldehyde when measured in some material entity." [] synonym: "material entity 4-hydroxybenzaldehyde concentration" EXACT [] is_a: CDNO:0200741 ! concentration of hydroxybenzaldehyde in material entity [Term] id: CDNO:0200743 name: concentration of benzenetriol in material entity def: "The concentration of benzenetriol when measured in some material entity." [] synonym: "material entity benzenetriol concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200744 name: concentration of digallic acid in material entity def: "The concentration of digallic acid when measured in some material entity." [] synonym: "material entity digallic acid concentration" EXACT [] is_a: CDNO:0200743 ! concentration of benzenetriol in material entity [Term] id: CDNO:0200745 name: concentration of pyrogallol in material entity def: "The concentration of pyrogallol when measured in some material entity." [] synonym: "material entity pyrogallol concentration" EXACT [] is_a: CDNO:0200743 ! concentration of benzenetriol in material entity [Term] id: CDNO:0200746 name: concentration of Dodecyl gallate in material entity def: "The concentration of Dodecyl gallate when measured in some material entity." [] synonym: "material entity Dodecyl gallate concentration" EXACT [] is_a: CDNO:0200743 ! concentration of benzenetriol in material entity [Term] id: CDNO:0200747 name: concentration of trans-2-coumaric acid in material entity def: "The concentration of trans-2-coumaric acid when measured in some material entity." [] synonym: "material entity trans-2-coumaric acid concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200748 name: concentration of vanillin in material entity def: "The concentration of vanillin when measured in some material entity." [] synonym: "material entity vanillin concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200749 name: concentration of eugenol in material entity def: "The concentration of eugenol when measured in some material entity." [] synonym: "material entity eugenol concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200750 name: concentration of benzenediols in material entity def: "The concentration of benzenediols when measured in some material entity." [] synonym: "material entity benzenediols concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200751 name: concentration of 3,4-dihydroxybenzaldehyde in material entity def: "The concentration of 3,4-dihydroxybenzaldehyde when measured in some material entity." [] synonym: "material entity 3,4-dihydroxybenzaldehyde concentration" EXACT [] is_a: CDNO:0200750 ! concentration of benzenediols in material entity [Term] id: CDNO:0200752 name: concentration of 5-heptadecylresorcinol in material entity def: "The concentration of 5-heptadecylresorcinol when measured in some material entity." [] synonym: "material entity 5-heptadecylresorcinol concentration" EXACT [] is_a: CDNO:0200750 ! concentration of benzenediols in material entity [Term] id: CDNO:0200753 name: concentration of 5-tricosylresorcinol in material entity def: "The concentration of 5-tricosylresorcinol when measured in some material entity." [] synonym: "material entity 5-tricosylresorcinol concentration" EXACT [] is_a: CDNO:0200750 ! concentration of benzenediols in material entity [Term] id: CDNO:0200754 name: concentration of cardol in material entity def: "The concentration of cardol when measured in some material entity." [] synonym: "material entity cardol concentration" EXACT [] is_a: CDNO:0200750 ! concentration of benzenediols in material entity [Term] id: CDNO:0200755 name: concentration of 3,5-dihydroxybenzoic acid in material entity def: "The concentration of 3,5-dihydroxybenzoic acid when measured in some material entity." [] synonym: "material entity 3,5-dihydroxybenzoic acid concentration" EXACT [] is_a: CDNO:0200750 ! concentration of benzenediols in material entity [Term] id: CDNO:0200756 name: concentration of 2',4'-dihydroxyacetophenone in material entity def: "The concentration of 2',4'-dihydroxyacetophenone when measured in some material entity." [] synonym: "material entity 2',4'-dihydroxyacetophenone concentration" EXACT [] is_a: CDNO:0200750 ! concentration of benzenediols in material entity [Term] id: CDNO:0200757 name: concentration of hydroquinone in material entity def: "The concentration of hydroquinone when measured in some material entity." [] synonym: "material entity hydroquinone concentration" EXACT [] is_a: CDNO:0200750 ! concentration of benzenediols in material entity [Term] id: CDNO:0200758 name: concentration of dopamine in material entity def: "The concentration of dopamine when measured in some material entity." [] synonym: "material entity dopamine concentration" EXACT [] is_a: CDNO:0200750 ! concentration of benzenediols in material entity [Term] id: CDNO:0200759 name: concentration of resorcinol in material entity def: "The concentration of resorcinol when measured in some material entity." [] synonym: "material entity resorcinol concentration" EXACT [] is_a: CDNO:0200750 ! concentration of benzenediols in material entity [Term] id: CDNO:0200760 name: concentration of 2-(4-hydroxyphenyl)ethanol in material entity def: "The concentration of 2-(4-hydroxyphenyl)ethanol when measured in some material entity." [] synonym: "material entity 2-(4-hydroxyphenyl)ethanol concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200761 name: concentration of 4-hydroxystyrene in material entity def: "The concentration of 4-hydroxystyrene when measured in some material entity." [] synonym: "material entity 4-hydroxystyrene concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200762 name: concentration of 2-methoxy-4-vinylphenol in material entity def: "The concentration of 2-methoxy-4-vinylphenol when measured in some material entity." [] synonym: "material entity 2-methoxy-4-vinylphenol concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200763 name: concentration of (−)-lariciresinol in material entity def: "The concentration of (−)-lariciresinol when measured in some material entity." [] synonym: "material entity (−)-lariciresinol concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200764 name: concentration of (+)-lariciresinol in material entity def: "The concentration of (+)-lariciresinol when measured in some material entity." [] synonym: "material entity (+)-lariciresinol concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200765 name: concentration of Sesamolinol in material entity def: "The concentration of Sesamolinol when measured in some material entity." [] synonym: "material entity Sesamolinol concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200766 name: concentration of 2-O-sulfate-4-hydroxyacetophenone in material entity def: "The concentration of 2-O-sulfate-4-hydroxyacetophenone when measured in some material entity." [] synonym: "material entity 2-O-sulfate-4-hydroxyacetophenone concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200767 name: concentration of 2,3-dihydrobiochanin A in material entity def: "The concentration of 2,3-dihydrobiochanin A when measured in some material entity." [] synonym: "material entity 2,3-dihydrobiochanin A concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200768 name: concentration of 4-hydroxymandelic acid in material entity def: "The concentration of 4-hydroxymandelic acid when measured in some material entity." [] synonym: "material entity 4-hydroxymandelic acid concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200769 name: concentration of vestitone in material entity def: "The concentration of vestitone when measured in some material entity." [] synonym: "material entity vestitone concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200770 name: concentration of 3-hydroxyphenylacetic acid in material entity def: "The concentration of 3-hydroxyphenylacetic acid when measured in some material entity." [] synonym: "material entity 3-hydroxyphenylacetic acid concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200771 name: concentration of (2-hydroxyphenyl)acetic acid in material entity def: "The concentration of (2-hydroxyphenyl)acetic acid when measured in some material entity." [] synonym: "material entity (2-hydroxyphenyl)acetic acid concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200772 name: concentration of Paeonol in material entity def: "The concentration of Paeonol when measured in some material entity." [] synonym: "material entity Paeonol concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200773 name: concentration of m-hydroxyhippuric acid in material entity def: "The concentration of m-hydroxyhippuric acid when measured in some material entity." [] synonym: "material entity m-hydroxyhippuric acid concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200774 name: concentration of 3-(3-hydroxyphenyl)-3-hydroxypropanoic acid in material entity def: "The concentration of 3-(3-hydroxyphenyl)-3-hydroxypropanoic acid when measured in some material entity." [] synonym: "material entity 3-(3-hydroxyphenyl)-3-hydroxypropanoic acid concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200775 name: concentration of deoxyhumulone in material entity def: "The concentration of deoxyhumulone when measured in some material entity." [] synonym: "material entity deoxyhumulone concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200776 name: concentration of tyramine in material entity def: "The concentration of tyramine when measured in some material entity." [] synonym: "material entity tyramine concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200777 name: concentration of 3-(2-hydroxyphenyl)propanoic acid in material entity def: "The concentration of 3-(2-hydroxyphenyl)propanoic acid when measured in some material entity." [] synonym: "material entity 3-(2-hydroxyphenyl)propanoic acid concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200778 name: concentration of kievitone in material entity def: "The concentration of kievitone when measured in some material entity." [] synonym: "material entity kievitone concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200779 name: concentration of vanillyl alcohol in material entity def: "The concentration of vanillyl alcohol when measured in some material entity." [] synonym: "material entity vanillyl alcohol concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200780 name: concentration of vanillylmandelic acid in material entity def: "The concentration of vanillylmandelic acid when measured in some material entity." [] synonym: "material entity vanillylmandelic acid concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200781 name: concentration of serotonin in material entity def: "The concentration of serotonin when measured in some material entity." [] synonym: "material entity serotonin concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200782 name: concentration of dopamine 3-O-sulfate in material entity def: "The concentration of dopamine 3-O-sulfate when measured in some material entity." [] synonym: "material entity dopamine 3-O-sulfate concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200783 name: concentration of gentisyl alcohol in material entity def: "The concentration of gentisyl alcohol when measured in some material entity." [] synonym: "material entity gentisyl alcohol concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200784 name: concentration of quinol sulfate in material entity def: "The concentration of quinol sulfate when measured in some material entity." [] synonym: "material entity quinol sulfate concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200785 name: concentration of biphenyl-2-ol in material entity def: "The concentration of biphenyl-2-ol when measured in some material entity." [] synonym: "material entity biphenyl-2-ol concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity [Term] id: CDNO:0200786 name: concentration of (3,4-dihydroxyphenyl)acetic acid in material entity def: "The concentration of (3,4-dihydroxyphenyl)acetic acid when measured in some material entity." [] synonym: "material entity (3,4-dihydroxyphenyl)acetic acid concentration" EXACT [] is_a: CDNO:0200229 ! concentration of catechol in material entity [Term] id: CDNO:0200787 name: concentration of 3,4-dihydroxybenzoic acid in material entity def: "The concentration of 3,4-dihydroxybenzoic acid when measured in some material entity." [] synonym: "material entity 3,4-dihydroxybenzoic acid concentration" EXACT [] is_a: CDNO:0200229 ! concentration of catechol in material entity [Term] id: CDNO:0200788 name: concentration of 4-methylcatechol in material entity def: "The concentration of 4-methylcatechol when measured in some material entity." [] synonym: "material entity 4-methylcatechol concentration" EXACT [] is_a: CDNO:0200229 ! concentration of catechol in material entity [Term] id: CDNO:0200789 name: concentration of 3-methylcatechol in material entity def: "The concentration of 3-methylcatechol when measured in some material entity." [] synonym: "material entity 3-methylcatechol concentration" EXACT [] is_a: CDNO:0200229 ! concentration of catechol in material entity [Term] id: CDNO:0200790 name: concentration of 3,4-dihydroxyphenylethyleneglycol in material entity def: "The concentration of 3,4-dihydroxyphenylethyleneglycol when measured in some material entity." [] synonym: "material entity 3,4-dihydroxyphenylethyleneglycol concentration" EXACT [] is_a: CDNO:0200229 ! concentration of catechol in material entity [Term] id: CDNO:0200791 name: concentration of 3-phenylpropionic acid in material entity def: "The concentration of 3-phenylpropionic acid when measured in some material entity." [] synonym: "material entity 3-phenylpropionic acid concentration" EXACT [] is_a: CDNO:0200229 ! concentration of catechol in material entity [Term] id: CDNO:0200792 name: concentration of 3-O-methylgallic acid in material entity def: "The concentration of 3-O-methylgallic acid when measured in some material entity." [] synonym: "material entity 3-O-methylgallic acid concentration" EXACT [] is_a: CDNO:0200229 ! concentration of catechol in material entity [Term] id: CDNO:0200793 name: concentration of anthoxanthin in material entity def: "The concentration of anthoxanthin when measured in some material entity." [] synonym: "material entity anthoxanthin concentration" EXACT [] is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200794 name: concentration of flavones in material entity def: "The concentration of flavones when measured in some material entity." [] synonym: "material entity flavones concentration" EXACT [] is_a: CDNO:0200793 ! concentration of anthoxanthin in material entity [Term] id: CDNO:0200795 name: concentration of diosmetin in material entity def: "The concentration of diosmetin when measured in some material entity." [] synonym: "material entity diosmetin concentration" EXACT [] xref: USDA_NDB:1381 is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200796 name: concentration of myricetin in material entity def: "The concentration of myricetin when measured in some material entity." [] synonym: "material entity myricetin concentration" EXACT [] xref: USDA_NDB:1390 is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200797 name: concentration of hydroxyflavone in material entity def: "The concentration of hydroxyflavone when measured in some material entity." [] synonym: "material entity hydroxyflavone concentration" EXACT [] is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200798 name: concentration of luteolin 7-O-neohesperidoside in material entity def: "The concentration of luteolin 7-O-neohesperidoside when measured in some material entity." [] synonym: "material entity luteolin 7-O-neohesperidoside concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200799 name: concentration of isopimpinellin in material entity def: "The concentration of isopimpinellin when measured in some material entity." [] synonym: "material entity isopimpinellin concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200800 name: concentration of kaempferol 3-O-beta-D-glucoside in material entity def: "The concentration of kaempferol 3-O-beta-D-glucoside when measured in some material entity." [] synonym: "material entity kaempferol 3-O-beta-D-glucoside concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200801 name: concentration of rutin in material entity def: "The concentration of rutin when measured in some material entity." [] synonym: "material entity rutin concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200802 name: concentration of naringenin 7-O-β-D-glucoside in material entity def: "The concentration of naringenin 7-O-β-D-glucoside when measured in some material entity." [] synonym: "material entity naringenin 7-O-β-D-glucoside concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200803 name: concentration of luteolin 7-O-beta-D-glucoside in material entity def: "The concentration of luteolin 7-O-beta-D-glucoside when measured in some material entity." [] synonym: "material entity luteolin 7-O-beta-D-glucoside concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200804 name: concentration of quercetin 3-O-beta-D-glucofuranoside in material entity def: "The concentration of quercetin 3-O-beta-D-glucofuranoside when measured in some material entity." [] synonym: "material entity quercetin 3-O-beta-D-glucofuranoside concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200805 name: concentration of luteolin 7-O-beta-D-glucosiduronic acid in material entity def: "The concentration of luteolin 7-O-beta-D-glucosiduronic acid when measured in some material entity." [] synonym: "material entity luteolin 7-O-beta-D-glucosiduronic acid concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200806 name: concentration of apigenin 7-O-beta-D-glucoside in material entity def: "The concentration of apigenin 7-O-beta-D-glucoside when measured in some material entity." [] synonym: "material entity apigenin 7-O-beta-D-glucoside concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200807 name: concentration of quercitrin in material entity def: "The concentration of quercitrin when measured in some material entity." [] synonym: "material entity quercitrin concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200808 name: concentration of (S)-naringenin in material entity def: "The concentration of (S)-naringenin when measured in some material entity." [] synonym: "material entity (S)-naringenin concentration" EXACT [] is_a: CDNO:0200282 ! concentration of naringenin in material entity is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200809 name: concentration of galangin in material entity def: "The concentration of galangin when measured in some material entity." [] synonym: "material entity galangin concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200810 name: concentration of kaempferide in material entity def: "The concentration of kaempferide when measured in some material entity." [] synonym: "material entity kaempferide concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200811 name: concentration of luteolin 7-O-(6-O-malonyl-β-D-glucoside) in material entity def: "The concentration of luteolin 7-O-(6-O-malonyl-β-D-glucoside) when measured in some material entity." [] synonym: "material entity luteolin 7-O-(6-O-malonyl-β-D-glucoside) concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200812 name: concentration of quercetin 3,4'-di-O-β-D-glucoside in material entity def: "The concentration of quercetin 3,4'-di-O-β-D-glucoside when measured in some material entity." [] synonym: "material entity quercetin 3,4'-di-O-β-D-glucoside concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200813 name: concentration of quercetin 7,4'-di-O-β-D-glucoside in material entity def: "The concentration of quercetin 7,4'-di-O-β-D-glucoside when measured in some material entity." [] synonym: "material entity quercetin 7,4'-di-O-β-D-glucoside concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200814 name: concentration of kaempferol 3-O-β-D-glucosyl-(1→2)-β-D-glucoside in material entity def: "The concentration of kaempferol 3-O-β-D-glucosyl-(1→2)-β-D-glucoside when measured in some material entity." [] synonym: "material entity kaempferol 3-O-β-D-glucosyl-(1→2)-β-D-glucoside concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200815 name: concentration of quercetin 3-O-β-D-glucosyl-(1→2)-β-D-glucoside in material entity def: "The concentration of quercetin 3-O-β-D-glucosyl-(1→2)-β-D-glucoside when measured in some material entity." [] synonym: "material entity quercetin 3-O-β-D-glucosyl-(1→2)-β-D-glucoside concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200816 name: concentration of isorhamnetin in material entity def: "The concentration of isorhamnetin when measured in some material entity." [] synonym: "material entity isorhamnetin concentration" EXACT [] xref: USDA_NDB:1387 is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200817 name: concentration of quercetin 3-O-β-D-galactopyranoside in material entity def: "The concentration of quercetin 3-O-β-D-galactopyranoside when measured in some material entity." [] synonym: "material entity quercetin 3-O-β-D-galactopyranoside concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200818 name: concentration of 4',5,7-trihydroxy-3'-methoxyflavone in material entity def: "The concentration of 4',5,7-trihydroxy-3'-methoxyflavone when measured in some material entity." [] synonym: "material entity 4',5,7-trihydroxy-3'-methoxyflavone concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200819 name: concentration of kaempferol 3-O-β-D-galactoside in material entity def: "The concentration of kaempferol 3-O-β-D-galactoside when measured in some material entity." [] synonym: "material entity kaempferol 3-O-β-D-galactoside concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200820 name: concentration of fisetin in material entity def: "The concentration of fisetin when measured in some material entity." [] synonym: "material entity fisetin concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200821 name: concentration of 3',5'-di-O-methyltricetin in material entity def: "The concentration of 3',5'-di-O-methyltricetin when measured in some material entity." [] synonym: "material entity 3',5'-di-O-methyltricetin concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200822 name: concentration of lucenin-2 in material entity def: "The concentration of lucenin-2 when measured in some material entity." [] synonym: "material entity lucenin-2 concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200823 name: concentration of quercetin 3-O-β-D-glucopyranoside in material entity def: "The concentration of quercetin 3-O-β-D-glucopyranoside when measured in some material entity." [] synonym: "material entity quercetin 3-O-β-D-glucopyranoside concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200824 name: concentration of kaempferol 3-O-glucuronide in material entity def: "The concentration of kaempferol 3-O-glucuronide when measured in some material entity." [] synonym: "material entity kaempferol 3-O-glucuronide concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200825 name: concentration of quercetin 4ʼ-O-β-D-glucopyranoside in material entity def: "The concentration of quercetin 4ʼ-O-β-D-glucopyranoside when measured in some material entity." [] synonym: "material entity quercetin 4ʼ-O-β-D-glucopyranoside concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200826 name: concentration of flavonols in material entity def: "The concentration of flavonols when measured in some material entity." [] synonym: "material entity flavonols concentration" EXACT [] xref: USDA_NDB:1386 is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200827 name: concentration of isoorientin in material entity def: "The concentration of isoorientin when measured in some material entity." [] synonym: "material entity isoorientin concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200828 name: concentration of miquelianin in material entity def: "The concentration of miquelianin when measured in some material entity." [] synonym: "material entity miquelianin concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200829 name: concentration of eupatilin in material entity def: "The concentration of eupatilin when measured in some material entity." [] synonym: "material entity eupatilin concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200830 name: concentration of cyanin in material entity def: "The concentration of cyanin when measured in some material entity." [] synonym: "material entity cyanin concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity [Term] id: CDNO:0200831 name: concentration of galangin 3,5,7-trimethyl ether in material entity def: "The concentration of galangin 3,5,7-trimethyl ether when measured in some material entity." [] synonym: "material entity galangin 3,5,7-trimethyl ether concentration" EXACT [] is_a: CDNO:0200290 ! concentration of flavone in material entity [Term] id: CDNO:0200832 name: concentration of anthocyanin cation in material entity def: "The concentration of anthocyanin cation when measured in some material entity." [] synonym: "material entity anthocyanin cation concentration" EXACT [] is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200833 name: concentration of Tulipanin in material entity def: "The concentration of Tulipanin when measured in some material entity." [] synonym: "material entity Tulipanin concentration" EXACT [] is_a: CDNO:0200832 ! concentration of anthocyanin cation in material entity [Term] id: CDNO:0200834 name: concentration of petunidin in material entity def: "The concentration of petunidin when measured in some material entity." [] synonym: "material entity petunidin concentration" EXACT [] xref: USDA_NDB:1361 is_a: CDNO:0200832 ! concentration of anthocyanin cation in material entity [Term] id: CDNO:0200835 name: concentration of Dalbergin in material entity def: "The concentration of Dalbergin when measured in some material entity." [] synonym: "material entity Dalbergin concentration" EXACT [] is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200836 name: concentration of pelargonidin 3-O-beta-D-glucoside in material entity def: "The concentration of pelargonidin 3-O-beta-D-glucoside when measured in some material entity." [] synonym: "material entity pelargonidin 3-O-beta-D-glucoside concentration" EXACT [] is_a: CDNO:0200835 ! concentration of Dalbergin in material entity [Term] id: CDNO:0200837 name: concentration of peonidin 3-O-β-D-glucoside in material entity def: "The concentration of peonidin 3-O-β-D-glucoside when measured in some material entity." [] synonym: "material entity peonidin 3-O-β-D-glucoside concentration" EXACT [] is_a: CDNO:0200835 ! concentration of Dalbergin in material entity [Term] id: CDNO:0200838 name: concentration of isoliquiritigenin in material entity def: "The concentration of isoliquiritigenin when measured in some material entity." [] synonym: "material entity isoliquiritigenin concentration" EXACT [] is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200839 name: concentration of trilobatin in material entity def: "The concentration of trilobatin when measured in some material entity." [] synonym: "material entity trilobatin concentration" EXACT [] is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200840 name: concentration of 3,6,9-trihydroxypterocarpan in material entity def: "The concentration of 3,6,9-trihydroxypterocarpan when measured in some material entity." [] synonym: "material entity 3,6,9-trihydroxypterocarpan concentration" EXACT [] is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200841 name: concentration of phaseollidin in material entity def: "The concentration of phaseollidin when measured in some material entity." [] synonym: "material entity phaseollidin concentration" EXACT [] is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200842 name: concentration of delphinidin chloride in material entity def: "The concentration of delphinidin chloride when measured in some material entity." [] synonym: "material entity delphinidin chloride concentration" EXACT [] is_a: CDNO:0200351 ! concentration of anthocyanidin in material entity [Term] id: CDNO:0200843 name: concentration of pelargonidin chloride in material entity def: "The concentration of pelargonidin chloride when measured in some material entity." [] synonym: "material entity pelargonidin chloride concentration" EXACT [] is_a: CDNO:0200351 ! concentration of anthocyanidin in material entity [Term] id: CDNO:0200844 name: concentration of peonidin chloride in material entity def: "The concentration of peonidin chloride when measured in some material entity." [] synonym: "material entity peonidin chloride concentration" EXACT [] is_a: CDNO:0200351 ! concentration of anthocyanidin in material entity [Term] id: CDNO:0200845 name: concentration of delphinidin in material entity def: "The concentration of delphinidin when measured in some material entity." [] synonym: "material entity delphinidin concentration" EXACT [] xref: USDA_NDB:1357 is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200846 name: concentration of peonidin in material entity def: "The concentration of peonidin when measured in some material entity." [] synonym: "material entity peonidin concentration" EXACT [] xref: USDA_NDB:1360 is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200847 name: concentration of hydroxyflavanone in material entity def: "The concentration of hydroxyflavanone when measured in some material entity." [] synonym: "material entity hydroxyflavanone concentration" EXACT [] is_a: CDNO:0200273 ! concentration of flavanone in material entity [Term] id: CDNO:0200848 name: concentration of astilbin in material entity def: "The concentration of astilbin when measured in some material entity." [] synonym: "material entity astilbin concentration" EXACT [] is_a: CDNO:0200847 ! concentration of hydroxyflavanone in material entity [Term] id: CDNO:0200849 name: concentration of flavanonol in material entity def: "The concentration of flavanonol when measured in some material entity." [] synonym: "material entity flavanonol concentration" EXACT [] is_a: CDNO:0200269 ! concentration of flavonoid in material entity [Term] id: CDNO:0200850 name: concentration of (+)-taxifolin in material entity def: "The concentration of (+)-taxifolin when measured in some material entity." [] synonym: "material entity (+)-taxifolin concentration" EXACT [] is_a: CDNO:0200847 ! concentration of hydroxyflavanone in material entity [Term] id: CDNO:0200851 name: concentration of garbanzol in material entity def: "The concentration of garbanzol when measured in some material entity." [] synonym: "material entity garbanzol concentration" EXACT [] is_a: CDNO:0200847 ! concentration of hydroxyflavanone in material entity [Term] id: CDNO:0200852 name: concentration of liquiritigenin in material entity def: "The concentration of liquiritigenin when measured in some material entity." [] synonym: "material entity liquiritigenin concentration" EXACT [] xref: USDA_NDB:1376 is_a: CDNO:0200847 ! concentration of hydroxyflavanone in material entity [Term] id: CDNO:0200853 name: concentration of betagarin in material entity def: "The concentration of betagarin when measured in some material entity." [] synonym: "material entity betagarin concentration" EXACT [] is_a: CDNO:0200273 ! concentration of flavanone in material entity [Term] id: CDNO:0200854 name: concentration of (+)-catechin in material entity def: "The concentration of (+)-catechin when measured in some material entity." [] synonym: "material entity (+)-catechin concentration" EXACT [] is_a: CDNO:0200319 ! concentration of catechin in material entity [Term] id: CDNO:0200855 name: concentration of Cyclokievitone in material entity def: "The concentration of Cyclokievitone when measured in some material entity." [] synonym: "material entity Cyclokievitone concentration" EXACT [] is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity [Term] id: CDNO:0200856 name: concentration of equol in material entity def: "The concentration of equol when measured in some material entity." [] synonym: "material entity equol concentration" EXACT [] is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity [Term] id: CDNO:0200857 name: concentration of Sayanedine in material entity def: "The concentration of Sayanedine when measured in some material entity." [] synonym: "material entity Sayanedine concentration" EXACT [] is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity [Term] id: CDNO:0200858 name: concentration of formononetin in material entity def: "The concentration of formononetin when measured in some material entity." [] synonym: "material entity formononetin concentration" EXACT [] xref: USDA_NDB:1345 is_a: CDNO:0200373 ! concentration of isoflavones in material entity [Term] id: CDNO:0200859 name: concentration of methoxyisoflavone in material entity def: "The concentration of methoxyisoflavone when measured in some material entity." [] synonym: "material entity methoxyisoflavone concentration" EXACT [] is_a: CDNO:0200373 ! concentration of isoflavones in material entity [Term] id: CDNO:0200860 name: concentration of Irisolidone in material entity def: "The concentration of Irisolidone when measured in some material entity." [] synonym: "material entity Irisolidone concentration" EXACT [] is_a: CDNO:0200859 ! concentration of methoxyisoflavone in material entity [Term] id: CDNO:0200861 name: concentration of biochanin A in material entity def: "The concentration of biochanin A when measured in some material entity." [] synonym: "material entity biochanin A concentration" EXACT [] is_a: CDNO:0200859 ! concentration of methoxyisoflavone in material entity [Term] id: CDNO:0200862 name: concentration of 2'-hydroxyformononetin in material entity def: "The concentration of 2'-hydroxyformononetin when measured in some material entity." [] synonym: "material entity 2'-hydroxyformononetin concentration" EXACT [] is_a: CDNO:0200859 ! concentration of methoxyisoflavone in material entity [Term] id: CDNO:0200863 name: concentration of calycosin in material entity def: "The concentration of calycosin when measured in some material entity." [] synonym: "material entity calycosin concentration" EXACT [] is_a: CDNO:0200859 ! concentration of methoxyisoflavone in material entity [Term] id: CDNO:0200864 name: concentration of 4',6,7-trihydroxyisoflavone in material entity def: "The concentration of 4',6,7-trihydroxyisoflavone when measured in some material entity." [] synonym: "material entity 4',6,7-trihydroxyisoflavone concentration" EXACT [] is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity [Term] id: CDNO:0200865 name: concentration of orobol in material entity def: "The concentration of orobol when measured in some material entity." [] synonym: "material entity orobol concentration" EXACT [] is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity [Term] id: CDNO:0200866 name: concentration of irilone in material entity def: "The concentration of irilone when measured in some material entity." [] synonym: "material entity irilone concentration" EXACT [] is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity [Term] id: CDNO:0200867 name: concentration of 3',4',7-trihydroxyisoflavone in material entity def: "The concentration of 3',4',7-trihydroxyisoflavone when measured in some material entity." [] synonym: "material entity 3',4',7-trihydroxyisoflavone concentration" EXACT [] is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity [Term] id: CDNO:0200868 name: concentration of prunetin in material entity def: "The concentration of prunetin when measured in some material entity." [] synonym: "material entity prunetin concentration" EXACT [] is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity [Term] id: CDNO:0200869 name: concentration of 2'-hydroxydaidzein in material entity def: "The concentration of 2'-hydroxydaidzein when measured in some material entity." [] synonym: "material entity 2'-hydroxydaidzein concentration" EXACT [] is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity [Term] id: CDNO:0200870 name: concentration of licoisoflavone A in material entity def: "The concentration of licoisoflavone A when measured in some material entity." [] synonym: "material entity licoisoflavone A concentration" EXACT [] is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity [Term] id: CDNO:0200871 name: concentration of genistein(1−) in material entity def: "The concentration of genistein(1−) when measured in some material entity." [] synonym: "material entity genistein(1−) concentration" EXACT [] is_a: CDNO:0200376 ! concentration of genistein in material entity [Term] id: CDNO:0200872 name: concentration of sanguiin H6 in material entity def: "The concentration of sanguiin H6 when measured in some material entity." [] synonym: "material entity sanguiin H6 concentration" EXACT [] is_a: CDNO:0200226 ! concentration of ellagitannin in material entity [Term] id: CDNO:0200873 name: concentration of lambertianin C in material entity def: "The concentration of lambertianin C when measured in some material entity." [] synonym: "material entity lambertianin C concentration" EXACT [] is_a: CDNO:0200226 ! concentration of ellagitannin in material entity [Term] id: CDNO:0200874 name: concentration of punicalagin in material entity def: "The concentration of punicalagin when measured in some material entity." [] synonym: "material entity punicalagin concentration" EXACT [] is_a: CDNO:0200226 ! concentration of ellagitannin in material entity [Term] id: CDNO:0200875 name: concentration of Punicalin in material entity def: "The concentration of Punicalin when measured in some material entity." [] synonym: "material entity Punicalin concentration" EXACT [] is_a: CDNO:0200226 ! concentration of ellagitannin in material entity [Term] id: CDNO:0200876 name: concentration of agrimoniin in material entity def: "The concentration of agrimoniin when measured in some material entity." [] synonym: "material entity agrimoniin concentration" EXACT [] is_a: CDNO:0200226 ! concentration of ellagitannin in material entity [Term] id: CDNO:0200877 name: concentration of theogallin in material entity def: "The concentration of theogallin when measured in some material entity." [] synonym: "material entity theogallin concentration" EXACT [] is_a: CDNO:0200227 ! concentration of gallotannin in material entity [Term] id: CDNO:0200878 name: concentration of cinnamtannin B-1 in material entity def: "The concentration of cinnamtannin B-1 when measured in some material entity." [] synonym: "material entity cinnamtannin B-1 concentration" EXACT [] is_a: CDNO:0200332 ! concentration of procyanidin in material entity [Term] id: CDNO:0200879 name: concentration of theasinensin A in material entity def: "The concentration of theasinensin A when measured in some material entity." [] synonym: "material entity theasinensin A concentration" EXACT [] is_a: CDNO:0200332 ! concentration of procyanidin in material entity [Term] id: CDNO:0200880 name: concentration of arecatannin a2 in material entity def: "The concentration of arecatannin a2 when measured in some material entity." [] synonym: "material entity arecatannin a2 concentration" EXACT [] is_a: CDNO:0200332 ! concentration of procyanidin in material entity [Term] id: CDNO:0200881 name: concentration of Schisantherin A in material entity def: "The concentration of Schisantherin A when measured in some material entity." [] synonym: "material entity Schisantherin A concentration" EXACT [] is_a: CDNO:0200222 ! concentration of tannin in material entity [Term] id: CDNO:0200882 name: concentration of Terminalin in material entity def: "The concentration of Terminalin when measured in some material entity." [] synonym: "material entity Terminalin concentration" EXACT [] is_a: CDNO:0200222 ! concentration of tannin in material entity [Term] id: CDNO:0200883 name: concentration of (-)-Variabilin in material entity def: "The concentration of (-)-Variabilin when measured in some material entity." [] synonym: "material entity (-)-Variabilin concentration" EXACT [] is_a: CDNO:0200222 ! concentration of tannin in material entity [Term] id: CDNO:0200884 name: concentration of Casuarictin in material entity def: "The concentration of Casuarictin when measured in some material entity." [] synonym: "material entity Casuarictin concentration" EXACT [] is_a: CDNO:0200222 ! concentration of tannin in material entity [Term] id: CDNO:0200885 name: concentration of Casuarinin in material entity def: "The concentration of Casuarinin when measured in some material entity." [] synonym: "material entity Casuarinin concentration" EXACT [] is_a: CDNO:0200222 ! concentration of tannin in material entity [Term] id: CDNO:0200886 name: concentration of Chebulinic acid in material entity def: "The concentration of Chebulinic acid when measured in some material entity." [] synonym: "material entity Chebulinic acid concentration" EXACT [] is_a: CDNO:0200222 ! concentration of tannin in material entity [Term] id: CDNO:0200887 name: concentration of Fucofuroeckol B in material entity def: "The concentration of Fucofuroeckol B when measured in some material entity." [] synonym: "material entity Fucofuroeckol B concentration" EXACT [] is_a: CDNO:0200222 ! concentration of tannin in material entity [Term] id: CDNO:0200888 name: concentration of Geraniin in material entity def: "The concentration of Geraniin when measured in some material entity." [] synonym: "material entity Geraniin concentration" EXACT [] is_a: CDNO:0200222 ! concentration of tannin in material entity [Term] id: CDNO:0200889 name: concentration of Pedunculagin in material entity def: "The concentration of Pedunculagin when measured in some material entity." [] synonym: "material entity Pedunculagin concentration" EXACT [] is_a: CDNO:0200222 ! concentration of tannin in material entity [Term] id: CDNO:0200890 name: concentration of Tellimagrandin I in material entity def: "The concentration of Tellimagrandin I when measured in some material entity." [] synonym: "material entity Tellimagrandin I concentration" EXACT [] is_a: CDNO:0200222 ! concentration of tannin in material entity [Term] id: CDNO:0200891 name: concentration of 4-hydroxybenzoic acid in material entity def: "The concentration of 4-hydroxybenzoic acid when measured in some material entity." [] synonym: "material entity 4-hydroxybenzoic acid concentration" EXACT [] is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity [Term] id: CDNO:0200892 name: concentration of 3-hydroxybenzoic acid in material entity def: "The concentration of 3-hydroxybenzoic acid when measured in some material entity." [] synonym: "material entity 3-hydroxybenzoic acid concentration" EXACT [] is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity [Term] id: CDNO:0200893 name: concentration of 2,3-dihydroxybenzoic acid in material entity def: "The concentration of 2,3-dihydroxybenzoic acid when measured in some material entity." [] synonym: "material entity 2,3-dihydroxybenzoic acid concentration" EXACT [] is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity [Term] id: CDNO:0200894 name: concentration of 2,5-dihydroxybenzoic acid in material entity def: "The concentration of 2,5-dihydroxybenzoic acid when measured in some material entity." [] synonym: "material entity 2,5-dihydroxybenzoic acid concentration" EXACT [] is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity [Term] id: CDNO:0200895 name: concentration of 2,6-dihydroxybenzoic acid in material entity def: "The concentration of 2,6-dihydroxybenzoic acid when measured in some material entity." [] synonym: "material entity 2,6-dihydroxybenzoic acid concentration" EXACT [] is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity [Term] id: CDNO:0200896 name: concentration of 2,4,6-Trihydroxybenzoic acid in material entity def: "The concentration of 2,4,6-Trihydroxybenzoic acid when measured in some material entity." [] synonym: "material entity 2,4,6-Trihydroxybenzoic acid concentration" EXACT [] is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity [Term] id: CDNO:0200897 name: concentration of 3-hydroxy-4-methoxybenzoic acid in material entity def: "The concentration of 3-hydroxy-4-methoxybenzoic acid when measured in some material entity." [] synonym: "material entity 3-hydroxy-4-methoxybenzoic acid concentration" EXACT [] is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity [Term] id: CDNO:0200898 name: concentration of n-propyl gallate in material entity def: "The concentration of n-propyl gallate when measured in some material entity." [] synonym: "material entity n-propyl gallate concentration" EXACT [] is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity [Term] id: CDNO:0200899 name: concentration of resveratrol in material entity def: "The concentration of resveratrol when measured in some material entity." [] synonym: "material entity resveratrol concentration" EXACT [] is_a: CDNO:0200258 ! concentration of stilbenoid in material entity [Term] id: CDNO:0200900 name: concentration of pterostilbene in material entity def: "The concentration of pterostilbene when measured in some material entity." [] synonym: "material entity pterostilbene concentration" EXACT [] is_a: CDNO:0200258 ! concentration of stilbenoid in material entity [Term] id: CDNO:0200901 name: concentration of coumarin in material entity def: "The concentration of coumarin when measured in some material entity." [] synonym: "material entity coumarin concentration" EXACT [] is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity [Term] id: CDNO:0200902 name: concentration of umbelliferone in material entity def: "The concentration of umbelliferone when measured in some material entity." [] synonym: "material entity umbelliferone concentration" EXACT [] is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity [Term] id: CDNO:0200903 name: concentration of trans-4-coumaric acid in material entity def: "The concentration of trans-4-coumaric acid when measured in some material entity." [] synonym: "material entity trans-4-coumaric acid concentration" EXACT [] is_a: CDNO:0200248 ! concentration of 4-coumaric acid in material entity [Term] id: CDNO:0200904 name: concentration of trans-3-coumaric acid in material entity def: "The concentration of trans-3-coumaric acid when measured in some material entity." [] synonym: "material entity trans-3-coumaric acid concentration" EXACT [] is_a: CDNO:0200250 ! concentration of 3-coumaric acid in material entity [Term] id: CDNO:0200905 name: concentration of trans-caffeic acid in material entity def: "The concentration of trans-caffeic acid when measured in some material entity." [] synonym: "material entity trans-caffeic acid concentration" EXACT [] is_a: CDNO:0200243 ! concentration of caffeic acid in material entity [Term] id: CDNO:0200906 name: concentration of rosmarinic acid in material entity def: "The concentration of rosmarinic acid when measured in some material entity." [] synonym: "material entity rosmarinic acid concentration" EXACT [] is_a: CDNO:0200243 ! concentration of caffeic acid in material entity [Term] id: CDNO:0200907 name: concentration of (R)-rosmarinic acid in material entity def: "The concentration of (R)-rosmarinic acid when measured in some material entity." [] synonym: "material entity (R)-rosmarinic acid concentration" EXACT [] is_a: CDNO:0200906 ! concentration of rosmarinic acid in material entity [Term] id: CDNO:0200908 name: concentration of cis-caffeic acid in material entity def: "The concentration of cis-caffeic acid when measured in some material entity." [] synonym: "material entity cis-caffeic acid concentration" EXACT [] is_a: CDNO:0200243 ! concentration of caffeic acid in material entity [Term] id: CDNO:0200909 name: concentration of Trachelogenin in material entity def: "The concentration of Trachelogenin when measured in some material entity." [] synonym: "material entity Trachelogenin concentration" EXACT [] is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity [Term] id: CDNO:0200910 name: concentration of isoeugenol in material entity def: "The concentration of isoeugenol when measured in some material entity." [] synonym: "material entity isoeugenol concentration" EXACT [] is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity [Term] id: CDNO:0200911 name: concentration of 4-methylumbelliferone β-D-glucuronide in material entity def: "The concentration of 4-methylumbelliferone β-D-glucuronide when measured in some material entity." [] synonym: "material entity 4-methylumbelliferone β-D-glucuronide concentration" EXACT [] is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity [Term] id: CDNO:0200912 name: concentration of 4-methylumbelliferone sulfate in material entity def: "The concentration of 4-methylumbelliferone sulfate when measured in some material entity." [] synonym: "material entity 4-methylumbelliferone sulfate concentration" EXACT [] is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity [Term] id: CDNO:0200913 name: concentration of 7-ethoxycoumarin in material entity def: "The concentration of 7-ethoxycoumarin when measured in some material entity." [] synonym: "material entity 7-ethoxycoumarin concentration" EXACT [] is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity [Term] id: CDNO:0200914 name: concentration of esculin in material entity def: "The concentration of esculin when measured in some material entity." [] synonym: "material entity esculin concentration" EXACT [] is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity [Term] id: CDNO:0200915 name: concentration of scoparone in material entity def: "The concentration of scoparone when measured in some material entity." [] synonym: "material entity scoparone concentration" EXACT [] is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity [Term] id: CDNO:0200916 name: concentration of coniferyl aldehyde in material entity def: "The concentration of coniferyl aldehyde when measured in some material entity." [] synonym: "material entity coniferyl aldehyde concentration" EXACT [] is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity [Term] id: CDNO:0200917 name: concentration of cinnamaldehydes in material entity def: "The concentration of cinnamaldehydes when measured in some material entity." [] synonym: "material entity cinnamaldehydes concentration" EXACT [] is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity [Term] id: CDNO:0200918 name: concentration of theophylline in material entity def: "The concentration of theophylline when measured in some material entity." [] synonym: "material entity theophylline concentration" EXACT [] xref: USDA_NDB:1083 is_a: CDNO:0200216 ! concentration of alkaloid in material entity [Term] id: CDNO:0200919 name: concentration of solanine in material entity def: "The concentration of solanine when measured in some material entity." [] synonym: "material entity solanine concentration" EXACT [] is_a: CDNO:0200216 ! concentration of alkaloid in material entity [Term] id: CDNO:0200920 name: concentration of tomatine in material entity def: "The concentration of tomatine when measured in some material entity." [] synonym: "material entity tomatine concentration" EXACT [] is_a: CDNO:0200216 ! concentration of alkaloid in material entity [Term] id: CDNO:0200921 name: concentration of piperine in material entity def: "The concentration of piperine when measured in some material entity." [] synonym: "material entity piperine concentration" EXACT [] is_a: CDNO:0200216 ! concentration of alkaloid in material entity [Term] id: CDNO:0200922 name: concentration of gingerol in material entity def: "The concentration of gingerol when measured in some material entity." [] synonym: "material entity gingerol concentration" EXACT [] is_a: CDNO:0200216 ! concentration of alkaloid in material entity [Term] id: CDNO:0200923 name: concentration of harman in material entity def: "The concentration of harman when measured in some material entity." [] synonym: "material entity harman concentration" EXACT [] is_a: CDNO:0200216 ! concentration of alkaloid in material entity [Term] id: CDNO:0200924 name: concentration of hordenine in material entity def: "The concentration of hordenine when measured in some material entity." [] synonym: "material entity hordenine concentration" EXACT [] is_a: CDNO:0200216 ! concentration of alkaloid in material entity [Term] id: CDNO:0200925 name: concentration of Isobetanin in material entity def: "The concentration of Isobetanin when measured in some material entity." [] synonym: "material entity Isobetanin concentration" EXACT [] is_a: CDNO:0200216 ! concentration of alkaloid in material entity [Term] id: CDNO:0200926 name: concentration of Physoperuvine in material entity def: "The concentration of Physoperuvine when measured in some material entity." [] synonym: "material entity Physoperuvine concentration" EXACT [] is_a: CDNO:0200216 ! concentration of alkaloid in material entity [Term] id: CDNO:0200927 name: concentration of Prebetanin in material entity def: "The concentration of Prebetanin when measured in some material entity." [] synonym: "material entity Prebetanin concentration" EXACT [] is_a: CDNO:0200216 ! concentration of alkaloid in material entity [Term] id: CDNO:0200928 name: concentration of trans-4-hydroxy-L-proline betaine in material entity def: "The concentration of trans-4-hydroxy-L-proline betaine when measured in some material entity." [] synonym: "material entity trans-4-hydroxy-L-proline betaine concentration" EXACT [] is_a: CDNO:0200216 ! concentration of alkaloid in material entity [Term] id: CDNO:0200929 name: concentration of humulone in material entity def: "The concentration of humulone when measured in some material entity." [] synonym: "material entity humulone concentration" EXACT [] is_a: CDNO:0200444 ! concentration of polyol in material entity [Term] id: CDNO:0200930 name: concentration of Rishitin in material entity def: "The concentration of Rishitin when measured in some material entity." [] synonym: "material entity Rishitin concentration" EXACT [] is_a: CDNO:0200444 ! concentration of polyol in material entity [Term] id: CDNO:0200931 name: concentration of propane-1,2-diol in material entity def: "The concentration of propane-1,2-diol when measured in some material entity." [] synonym: "material entity propane-1,2-diol concentration" EXACT [] is_a: CDNO:0200444 ! concentration of polyol in material entity [Term] id: CDNO:0200932 name: concentration of myo-inositol in material entity def: "The concentration of myo-inositol when measured in some material entity." [] synonym: "material entity myo-inositol concentration" EXACT [] is_a: CDNO:0200433 ! concentration of myo-inositol hexakisphosphate in material entity [Term] id: CDNO:0200933 name: concentration of farnesol in material entity def: "The concentration of farnesol when measured in some material entity." [] synonym: "material entity farnesol concentration" EXACT [] is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity [Term] id: CDNO:0200934 name: concentration of capsidiol in material entity def: "The concentration of capsidiol when measured in some material entity." [] synonym: "material entity capsidiol concentration" EXACT [] is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity [Term] id: CDNO:0200935 name: concentration of Cynaropicrin in material entity def: "The concentration of Cynaropicrin when measured in some material entity." [] synonym: "material entity Cynaropicrin concentration" EXACT [] is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity [Term] id: CDNO:0200936 name: concentration of Isocaryophyllene in material entity def: "The concentration of Isocaryophyllene when measured in some material entity." [] synonym: "material entity Isocaryophyllene concentration" EXACT [] is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity [Term] id: CDNO:0200937 name: concentration of (+)-valencene in material entity def: "The concentration of (+)-valencene when measured in some material entity." [] synonym: "material entity (+)-valencene concentration" EXACT [] is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity [Term] id: CDNO:0200938 name: concentration of Lactupicrin in material entity def: "The concentration of Lactupicrin when measured in some material entity." [] synonym: "material entity Lactupicrin concentration" EXACT [] is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity [Term] id: CDNO:0200939 name: concentration of Matricin in material entity def: "The concentration of Matricin when measured in some material entity." [] synonym: "material entity Matricin concentration" EXACT [] is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity [Term] id: CDNO:0200940 name: concentration of Nobilin in material entity def: "The concentration of Nobilin when measured in some material entity." [] synonym: "material entity Nobilin concentration" EXACT [] is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity [Term] id: CDNO:0200941 name: concentration of (+)-nootkatone in material entity def: "The concentration of (+)-nootkatone when measured in some material entity." [] synonym: "material entity (+)-nootkatone concentration" EXACT [] is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity [Term] id: CDNO:0200942 name: concentration of lactucopicrin in material entity def: "The concentration of lactucopicrin when measured in some material entity." [] synonym: "material entity lactucopicrin concentration" EXACT [] is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity [Term] id: CDNO:0200943 name: concentration of Tricyclodehydroisohumulone in material entity def: "The concentration of Tricyclodehydroisohumulone when measured in some material entity." [] synonym: "material entity Tricyclodehydroisohumulone concentration" EXACT [] is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity [Term] id: CDNO:0200944 name: concentration of crocetin in material entity def: "The concentration of crocetin when measured in some material entity." [] synonym: "material entity crocetin concentration" EXACT [] is_a: CDNO:0200409 ! concentration of diterpenoid in material entity [Term] id: CDNO:0200945 name: concentration of Ineketone in material entity def: "The concentration of Ineketone when measured in some material entity." [] synonym: "material entity Ineketone concentration" EXACT [] is_a: CDNO:0200409 ! concentration of diterpenoid in material entity [Term] id: CDNO:0200946 name: concentration of Norbixin in material entity def: "The concentration of Norbixin when measured in some material entity." [] synonym: "material entity Norbixin concentration" EXACT [] is_a: CDNO:0200409 ! concentration of diterpenoid in material entity [Term] id: CDNO:0200947 name: concentration of Phaseoloside D in material entity def: "The concentration of Phaseoloside D when measured in some material entity." [] synonym: "material entity Phaseoloside D concentration" EXACT [] is_a: CDNO:0200409 ! concentration of diterpenoid in material entity [Term] id: CDNO:0200948 name: concentration of stevioside in material entity def: "The concentration of stevioside when measured in some material entity." [] synonym: "material entity stevioside concentration" EXACT [] is_a: CDNO:0200409 ! concentration of diterpenoid in material entity [Term] id: CDNO:0200949 name: concentration of steviol glycoside in material entity def: "The concentration of steviol glycoside when measured in some material entity." [] synonym: "material entity steviol glycoside concentration" EXACT [] is_a: CDNO:0200409 ! concentration of diterpenoid in material entity [Term] id: CDNO:0200950 name: concentration of Carnosol in material entity def: "The concentration of Carnosol when measured in some material entity." [] synonym: "material entity Carnosol concentration" EXACT [] is_a: CDNO:0200409 ! concentration of diterpenoid in material entity [Term] id: CDNO:0200951 name: concentration of carnosic acid in material entity def: "The concentration of carnosic acid when measured in some material entity." [] synonym: "material entity carnosic acid concentration" EXACT [] is_a: CDNO:0200409 ! concentration of diterpenoid in material entity [Term] id: CDNO:0200952 name: concentration of sesterterpenoid in material entity def: "The concentration of sesterterpenoid when measured in some material entity." [] synonym: "material entity sesterterpenoid concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0200953 name: concentration of Avenacin B-2 in material entity def: "The concentration of Avenacin B-2 when measured in some material entity." [] synonym: "material entity Avenacin B-2 concentration" EXACT [] is_a: CDNO:0200421 ! concentration of triterpenoid in material entity [Term] id: CDNO:0200954 name: concentration of glycyrrhetinic acid in material entity def: "The concentration of glycyrrhetinic acid when measured in some material entity." [] synonym: "material entity glycyrrhetinic acid concentration" EXACT [] is_a: CDNO:0200421 ! concentration of triterpenoid in material entity [Term] id: CDNO:0200955 name: concentration of betulinic acid in material entity def: "The concentration of betulinic acid when measured in some material entity." [] synonym: "material entity betulinic acid concentration" EXACT [] is_a: CDNO:0200421 ! concentration of triterpenoid in material entity [Term] id: CDNO:0200956 name: concentration of Cucurbitacin C in material entity def: "The concentration of Cucurbitacin C when measured in some material entity." [] synonym: "material entity Cucurbitacin C concentration" EXACT [] is_a: CDNO:0200421 ! concentration of triterpenoid in material entity [Term] id: CDNO:0200957 name: concentration of diosgenin in material entity def: "The concentration of diosgenin when measured in some material entity." [] synonym: "material entity diosgenin concentration" EXACT [] is_a: CDNO:0200421 ! concentration of triterpenoid in material entity [Term] id: CDNO:0200958 name: concentration of erythrodiol in material entity def: "The concentration of erythrodiol when measured in some material entity." [] synonym: "material entity erythrodiol concentration" EXACT [] is_a: CDNO:0200421 ! concentration of triterpenoid in material entity [Term] id: CDNO:0200959 name: concentration of (20S)-ginsenoside Rg3 in material entity def: "The concentration of (20S)-ginsenoside Rg3 when measured in some material entity." [] synonym: "material entity (20S)-ginsenoside Rg3 concentration" EXACT [] is_a: CDNO:0200421 ! concentration of triterpenoid in material entity [Term] id: CDNO:0200960 name: concentration of nomilin in material entity def: "The concentration of nomilin when measured in some material entity." [] synonym: "material entity nomilin concentration" EXACT [] is_a: CDNO:0200421 ! concentration of triterpenoid in material entity [Term] id: CDNO:0200961 name: concentration of Obacunone in material entity def: "The concentration of Obacunone when measured in some material entity." [] synonym: "material entity Obacunone concentration" EXACT [] is_a: CDNO:0200421 ! concentration of triterpenoid in material entity [Term] id: CDNO:0200962 name: concentration of ginsenoside Rg2 in material entity def: "The concentration of ginsenoside Rg2 when measured in some material entity." [] synonym: "material entity ginsenoside Rg2 concentration" EXACT [] is_a: CDNO:0200421 ! concentration of triterpenoid in material entity [Term] id: CDNO:0200963 name: concentration of ginsenoside Rb2 in material entity def: "The concentration of ginsenoside Rb2 when measured in some material entity." [] synonym: "material entity ginsenoside Rb2 concentration" EXACT [] is_a: CDNO:0200421 ! concentration of triterpenoid in material entity [Term] id: CDNO:0200964 name: concentration of ginsenoside Rc in material entity def: "The concentration of ginsenoside Rc when measured in some material entity." [] synonym: "material entity ginsenoside Rc concentration" EXACT [] is_a: CDNO:0200421 ! concentration of triterpenoid in material entity [Term] id: CDNO:0200965 name: concentration of soyasapogenol B in material entity def: "The concentration of soyasapogenol B when measured in some material entity." [] synonym: "material entity soyasapogenol B concentration" EXACT [] is_a: CDNO:0200421 ! concentration of triterpenoid in material entity [Term] id: CDNO:0200966 name: concentration of Soyasaponin A1 in material entity def: "The concentration of Soyasaponin A1 when measured in some material entity." [] synonym: "material entity Soyasaponin A1 concentration" EXACT [] is_a: CDNO:0200421 ! concentration of triterpenoid in material entity [Term] id: CDNO:0200967 name: concentration of ursolic acid in material entity def: "The concentration of ursolic acid when measured in some material entity." [] synonym: "material entity ursolic acid concentration" EXACT [] xref: ex:1048 is_a: CDNO:0200421 ! concentration of triterpenoid in material entity [Term] id: CDNO:0200968 name: concentration of all-trans-phytoene in material entity def: "The concentration of all-trans-phytoene when measured in some material entity." [] synonym: "material entity all-trans-phytoene concentration" EXACT [] is_a: CDNO:0200523 ! concentration of carotene in material entity [Term] id: CDNO:0200969 name: concentration of lutein 5,6-epoxide in material entity def: "The concentration of lutein 5,6-epoxide when measured in some material entity." [] synonym: "material entity lutein 5,6-epoxide concentration" EXACT [] is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200970 name: concentration of antheraxanthin in material entity def: "The concentration of antheraxanthin when measured in some material entity." [] synonym: "material entity antheraxanthin concentration" EXACT [] is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200971 name: concentration of all-trans-neoxanthin in material entity def: "The concentration of all-trans-neoxanthin when measured in some material entity." [] synonym: "material entity all-trans-neoxanthin concentration" EXACT [] is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200972 name: concentration of canthaxanthin in material entity def: "The concentration of canthaxanthin when measured in some material entity." [] synonym: "material entity canthaxanthin concentration" EXACT [] is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200973 name: concentration of capsanthin in material entity def: "The concentration of capsanthin when measured in some material entity." [] synonym: "material entity capsanthin concentration" EXACT [] is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200974 name: concentration of capsorubin in material entity def: "The concentration of capsorubin when measured in some material entity." [] synonym: "material entity capsorubin concentration" EXACT [] is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200975 name: concentration of all-trans-violaxanthin in material entity def: "The concentration of all-trans-violaxanthin when measured in some material entity." [] synonym: "material entity all-trans-violaxanthin concentration" EXACT [] is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200976 name: concentration of astaxanthin in material entity def: "The concentration of astaxanthin when measured in some material entity." [] synonym: "material entity astaxanthin concentration" EXACT [] is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200977 name: concentration of echinenone in material entity def: "The concentration of echinenone when measured in some material entity." [] synonym: "material entity echinenone concentration" EXACT [] is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200978 name: concentration of Flavoxanthin in material entity def: "The concentration of Flavoxanthin when measured in some material entity." [] synonym: "material entity Flavoxanthin concentration" EXACT [] is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200979 name: concentration of fucoxanthin in material entity def: "The concentration of fucoxanthin when measured in some material entity." [] synonym: "material entity fucoxanthin concentration" EXACT [] is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200980 name: concentration of lactucaxanthin in material entity def: "The concentration of lactucaxanthin when measured in some material entity." [] synonym: "material entity lactucaxanthin concentration" EXACT [] is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200981 name: concentration of zeinoxanthin in material entity def: "The concentration of zeinoxanthin when measured in some material entity." [] synonym: "material entity zeinoxanthin concentration" EXACT [] is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200982 name: concentration of lycoxanthin in material entity def: "The concentration of lycoxanthin when measured in some material entity." [] synonym: "material entity lycoxanthin concentration" EXACT [] is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200983 name: concentration of Mutatochrome in material entity def: "The concentration of Mutatochrome when measured in some material entity." [] synonym: "material entity Mutatochrome concentration" EXACT [] is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200984 name: concentration of Physalien in material entity def: "The concentration of Physalien when measured in some material entity." [] synonym: "material entity Physalien concentration" EXACT [] is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200985 name: concentration of rubixanthin in material entity def: "The concentration of rubixanthin when measured in some material entity." [] synonym: "material entity rubixanthin concentration" EXACT [] is_a: CDNO:0200410 ! concentration of xanthophyll in material entity [Term] id: CDNO:0200986 name: concentration of paeoniflorin in material entity def: "The concentration of paeoniflorin when measured in some material entity." [] synonym: "material entity paeoniflorin concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0200987 name: concentration of Yamogenin in material entity def: "The concentration of Yamogenin when measured in some material entity." [] synonym: "material entity Yamogenin concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0200988 name: concentration of rebaudioside A in material entity def: "The concentration of rebaudioside A when measured in some material entity." [] synonym: "material entity rebaudioside A concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0200989 name: concentration of rebaudioside B(1−) in material entity def: "The concentration of rebaudioside B(1−) when measured in some material entity." [] synonym: "material entity rebaudioside B(1−) concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0200990 name: concentration of rebaudioside E in material entity def: "The concentration of rebaudioside E when measured in some material entity." [] synonym: "material entity rebaudioside E concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0200991 name: concentration of rebaudioside D in material entity def: "The concentration of rebaudioside D when measured in some material entity." [] synonym: "material entity rebaudioside D concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0200992 name: concentration of retinal in material entity def: "The concentration of retinal when measured in some material entity." [] synonym: "material entity retinal concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0200993 name: concentration of 13-cis-retinal in material entity def: "The concentration of 13-cis-retinal when measured in some material entity." [] synonym: "material entity 13-cis-retinal concentration" EXACT [] is_a: CDNO:0200992 ! concentration of retinal in material entity [Term] id: CDNO:0200994 name: concentration of (R)-camphor in material entity def: "The concentration of (R)-camphor when measured in some material entity." [] synonym: "material entity (R)-camphor concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0200995 name: concentration of (+)-exo-5-hydroxycamphor in material entity def: "The concentration of (+)-exo-5-hydroxycamphor when measured in some material entity." [] synonym: "material entity (+)-exo-5-hydroxycamphor concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0200996 name: concentration of (+)-carvone in material entity def: "The concentration of (+)-carvone when measured in some material entity." [] synonym: "material entity (+)-carvone concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0200997 name: concentration of perillyl alcohol in material entity def: "The concentration of perillyl alcohol when measured in some material entity." [] synonym: "material entity perillyl alcohol concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0200998 name: concentration of (S)-(-)-perillyl alcohol in material entity def: "The concentration of (S)-(-)-perillyl alcohol when measured in some material entity." [] synonym: "material entity (S)-(-)-perillyl alcohol concentration" EXACT [] is_a: CDNO:0200997 ! concentration of perillyl alcohol in material entity [Term] id: CDNO:0200999 name: concentration of glycyrrhizinic acid in material entity def: "The concentration of glycyrrhizinic acid when measured in some material entity." [] synonym: "material entity glycyrrhizinic acid concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201000 name: concentration of limonin in material entity def: "The concentration of limonin when measured in some material entity." [] synonym: "material entity limonin concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201001 name: concentration of (1S,4R)-fenchone in material entity def: "The concentration of (1S,4R)-fenchone when measured in some material entity." [] synonym: "material entity (1S,4R)-fenchone concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201002 name: concentration of limonene-1,2-diol in material entity def: "The concentration of limonene-1,2-diol when measured in some material entity." [] synonym: "material entity limonene-1,2-diol concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201003 name: concentration of phytol in material entity def: "The concentration of phytol when measured in some material entity." [] synonym: "material entity phytol concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201004 name: concentration of 2-trans,6-trans-farnesyl diphosphate in material entity def: "The concentration of 2-trans,6-trans-farnesyl diphosphate when measured in some material entity." [] synonym: "material entity 2-trans,6-trans-farnesyl diphosphate concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201005 name: concentration of geraniol in material entity def: "The concentration of geraniol when measured in some material entity." [] synonym: "material entity geraniol concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201006 name: concentration of all-trans-retinal in material entity def: "The concentration of all-trans-retinal when measured in some material entity." [] synonym: "material entity all-trans-retinal concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201007 name: concentration of absinthin in material entity def: "The concentration of absinthin when measured in some material entity." [] synonym: "material entity absinthin concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201008 name: concentration of myrtenic acid in material entity def: "The concentration of myrtenic acid when measured in some material entity." [] synonym: "material entity myrtenic acid concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201009 name: concentration of avenacin A-1 in material entity def: "The concentration of avenacin A-1 when measured in some material entity." [] synonym: "material entity avenacin A-1 concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201010 name: concentration of lubimin in material entity def: "The concentration of lubimin when measured in some material entity." [] synonym: "material entity lubimin concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201011 name: concentration of 1,8-cineole in material entity def: "The concentration of 1,8-cineole when measured in some material entity." [] synonym: "material entity 1,8-cineole concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201012 name: concentration of borneol in material entity def: "The concentration of borneol when measured in some material entity." [] synonym: "material entity borneol concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201013 name: concentration of Azukisaponin III in material entity def: "The concentration of Azukisaponin III when measured in some material entity." [] synonym: "material entity Azukisaponin III concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201014 name: concentration of (2E,6E)-farnesyl monophosphate in material entity def: "The concentration of (2E,6E)-farnesyl monophosphate when measured in some material entity." [] synonym: "material entity (2E,6E)-farnesyl monophosphate concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201015 name: concentration of soyasaponin I in material entity def: "The concentration of soyasaponin I when measured in some material entity." [] synonym: "material entity soyasaponin I concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201016 name: concentration of Spinasaponin A in material entity def: "The concentration of Spinasaponin A when measured in some material entity." [] synonym: "material entity Spinasaponin A concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201017 name: concentration of Theasaponin in material entity def: "The concentration of Theasaponin when measured in some material entity." [] synonym: "material entity Theasaponin concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201018 name: concentration of (−)-α-thujone in material entity def: "The concentration of (−)-α-thujone when measured in some material entity." [] synonym: "material entity (−)-α-thujone concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity [Term] id: CDNO:0201019 name: concentration of phloretic acid in material entity def: "The concentration of phloretic acid when measured in some material entity." [] synonym: "material entity phloretic acid concentration" EXACT [] is_a: CDNO:0200422 ! concentration of organic acid in material entity [Term] id: CDNO:0201020 name: concentration of amino acid derived from non-proteinacious in material entity def: "The concentration of amino acid derived from non-proteinacious when measured in some material entity." [] synonym: "material entity amino acid derived from non-proteinacious concentration" EXACT [] is_a: CDNO:0200464 ! concentration of amino acid in material entity [Term] id: CDNO:0201021 name: concentration of citrulline in material entity def: "The concentration of citrulline when measured in some material entity." [] synonym: "material entity citrulline concentration" EXACT [] is_a: CDNO:0201020 ! concentration of amino acid derived from non-proteinacious in material entity [Term] id: CDNO:0201022 name: concentration of ornithine in material entity def: "The concentration of ornithine when measured in some material entity." [] synonym: "material entity ornithine concentration" EXACT [] is_a: CDNO:0201020 ! concentration of amino acid derived from non-proteinacious in material entity [Term] id: CDNO:0201023 name: concentration of glucosinolate in material entity def: "The concentration of glucosinolate when measured in some material entity." [] synonym: "material entity glucosinolate concentration" EXACT [] is_a: CDNO:0200268 ! concentration of flavonoids in material entity [Term] id: CDNO:0201024 name: concentration of glucoberteroin(1-) in material entity def: "The concentration of glucoberteroin(1-) when measured in some material entity." [] synonym: "material entity glucoberteroin(1-) concentration" EXACT [] is_a: CDNO:0201023 ! concentration of glucosinolate in material entity [Term] id: CDNO:0201025 name: concentration of glucocapparin(1-) in material entity def: "The concentration of glucocapparin(1-) when measured in some material entity." [] synonym: "material entity glucocapparin(1-) concentration" EXACT [] is_a: CDNO:0201023 ! concentration of glucosinolate in material entity [Term] id: CDNO:0201026 name: concentration of glucocochlearin(1-) in material entity def: "The concentration of glucocochlearin(1-) when measured in some material entity." [] synonym: "material entity glucocochlearin(1-) concentration" EXACT [] is_a: CDNO:0201023 ! concentration of glucosinolate in material entity [Term] id: CDNO:0201027 name: concentration of glucoerucin(1-) in material entity def: "The concentration of glucoerucin(1-) when measured in some material entity." [] synonym: "material entity glucoerucin(1-) concentration" EXACT [] is_a: CDNO:0201023 ! concentration of glucosinolate in material entity [Term] id: CDNO:0201028 name: concentration of glucoiberverin(1-) in material entity def: "The concentration of glucoiberverin(1-) when measured in some material entity." [] synonym: "material entity glucoiberverin(1-) concentration" EXACT [] is_a: CDNO:0201023 ! concentration of glucosinolate in material entity [Term] id: CDNO:0201029 name: concentration of gluconapin(1-) in material entity def: "The concentration of gluconapin(1-) when measured in some material entity." [] synonym: "material entity gluconapin(1-) concentration" EXACT [] is_a: CDNO:0201023 ! concentration of glucosinolate in material entity [Term] id: CDNO:0201030 name: concentration of gluconapoleiferin(1-) in material entity def: "The concentration of gluconapoleiferin(1-) when measured in some material entity." [] synonym: "material entity gluconapoleiferin(1-) concentration" EXACT [] is_a: CDNO:0201023 ! concentration of glucosinolate in material entity [Term] id: CDNO:0201031 name: concentration of gluconasturtiin(1-) in material entity def: "The concentration of gluconasturtiin(1-) when measured in some material entity." [] synonym: "material entity gluconasturtiin(1-) concentration" EXACT [] is_a: CDNO:0201023 ! concentration of glucosinolate in material entity [Term] id: CDNO:0201032 name: concentration of glucoputranjivin(1-) in material entity def: "The concentration of glucoputranjivin(1-) when measured in some material entity." [] synonym: "material entity glucoputranjivin(1-) concentration" EXACT [] is_a: CDNO:0201023 ! concentration of glucosinolate in material entity [Term] id: CDNO:0201033 name: concentration of glucoraphenin(1-) in material entity def: "The concentration of glucoraphenin(1-) when measured in some material entity." [] synonym: "material entity glucoraphenin(1-) concentration" EXACT [] is_a: CDNO:0201023 ! concentration of glucosinolate in material entity [Term] id: CDNO:0201034 name: concentration of glucobrassicin(1-) in material entity def: "The concentration of glucobrassicin(1-) when measured in some material entity." [] synonym: "material entity glucobrassicin(1-) concentration" EXACT [] is_a: CDNO:0201023 ! concentration of glucosinolate in material entity [Term] id: CDNO:0201035 name: concentration of progoitrin(1−) in material entity def: "The concentration of progoitrin(1−) when measured in some material entity." [] synonym: "material entity progoitrin(1−) concentration" EXACT [] is_a: CDNO:0201023 ! concentration of glucosinolate in material entity [Term] id: CDNO:0201036 name: concentration of Sinalbin in material entity def: "The concentration of Sinalbin when measured in some material entity." [] synonym: "material entity Sinalbin concentration" EXACT [] is_a: CDNO:0201023 ! concentration of glucosinolate in material entity [Term] id: CDNO:0201037 name: concentration of sinigrin(1-) in material entity def: "The concentration of sinigrin(1-) when measured in some material entity." [] synonym: "material entity sinigrin(1-) concentration" EXACT [] is_a: CDNO:0201023 ! concentration of glucosinolate in material entity [Term] id: CDNO:0201038 name: concentration of diarylheptanoid in material entity def: "The concentration of diarylheptanoid when measured in some material entity." [] synonym: "material entity diarylheptanoid concentration" EXACT [] is_a: CDNO:0200268 ! concentration of flavonoids in material entity [Term] id: CDNO:0201039 name: concentration of myricanone in material entity def: "The concentration of myricanone when measured in some material entity." [] synonym: "material entity myricanone concentration" EXACT [] is_a: CDNO:0201038 ! concentration of diarylheptanoid in material entity [Term] id: CDNO:0300001 name: nutritional functional attribute def: "A functional attribute that inheres in one or more dietary nutritional component (or food material) and may contribute to a dietary role." [] comment: The parent term can be changed at any point is_a: PATO:0000001 ! quality [Term] id: CDNO:0400001 name: dietary material physical attribute def: "A physical property that inheres in a food material or one or more dietary nutritional component" [] is_a: PATO:0001018 ! physical quality [Term] id: CDNO:0500001 name: human dietary role def: "A biological role that may be assigned to a dietary chemical component based on evidence that supports a role defined at the levels of molecular interaction, cellular process or physiological role." [] is_a: BFO:0000023 ! role [Term] id: CHEBI:10086 name: Yamogenin namespace: chebi_ontology subset: 2_STAR synonym: "Yamogenin" EXACT [KEGG_COMPOUND] synonym: "Yamogenin" RELATED [] xref: CAS:512-06-1 {source="KEGG COMPOUND"} xref: KEGG:C08918 xref: KNApSAcK:C00003597 is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H42O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WQLVFSAGQJTQCK-CAKNJAFZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "414.622" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "414.31340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@H](C)CO1" xsd:string [Term] id: CHEBI:10136 name: gingerol namespace: chebi_ontology def: "A beta-hydroxy ketone that is 5-hydroxydecan-3-one substituted by a 4-hydroxy-3-methoxyphenyl moiety at position 1; believed to inhibit adipogenesis. It is a constituent of fresh ginger." [] subset: 3_STAR synonym: "(+)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-decanone" RELATED [ChemIDplus] synonym: "(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-(+)-[6]Gingerol" RELATED [KEGG_COMPOUND] synonym: "(S)-(6)-Gingerol" RELATED [ChemIDplus] synonym: "6-Gingerol" RELATED [HMDB] synonym: "6-Gingerol" RELATED [KEGG_COMPOUND] synonym: "[6]-Gingerol" RELATED [KEGG_COMPOUND] synonym: "gingerol" RELATED [] xref: CAS:23513-14-6 {source="ChemIDplus"} xref: CAS:23513-14-6 {source="KEGG COMPOUND"} xref: HMDB:HMDB0005783 xref: KEGG:C10462 xref: KNApSAcK:C00002748 xref: LINCS:LSM-2569 xref: MetaCyc:CPD-13494 xref: PMID:22719783 {source="Europe PMC"} xref: PMID:23369342 {source="Europe PMC"} xref: PMID:23437345 {source="Europe PMC"} xref: PMID:23519881 {source="Europe PMC"} xref: Reaxys:5287467 {source="Reaxys"} xref: Wikipedia:Gingerol is_a: CHEBI:22315 ! alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H26O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NLDDIKRKFXEWBK-AWEZNQCLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "294.38590" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "294.18311" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1" xsd:string [Term] id: CHEBI:10223 name: alpha-cryptoxanthin namespace: chebi_ontology def: "A carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3' with R-stereochemistry." [] subset: 3_STAR synonym: "(3'R,6'R)-beta,epsilon-caroten-3'-ol" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-Cryptoxanthin" EXACT [KEGG_COMPOUND] synonym: "alpha-cryptoxanthin" EXACT [UniProt] synonym: "α-cryptoxanthin" RELATED [] xref: Beilstein:2342912 {source="Beilstein"} xref: CAS:24480-38-4 {source="KEGG COMPOUND"} xref: KEGG:C15981 xref: LIPID_MAPS_instance:LMPR01070268 {source="LIPID MAPS"} xref: PMID:16923233 {source="Europe PMC"} xref: PMID:19813226 {source="Europe PMC"} xref: PMID:2262812 {source="Europe PMC"} is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ORAKUVXRZWMARG-XBBNTEQGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "552.87200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "552.43312" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" xsd:string [Term] id: CHEBI:10362 name: beta-cryptoxanthin namespace: chebi_ontology def: "A carotenol that exhibits antioxidant activity. It has been isolated from fruits such as papaya and oranges." [] subset: 3_STAR synonym: "(3R)-beta,beta-caroten-3-ol" EXACT IUPAC_NAME [IUPAC] synonym: "beta-Cryptoxanthin" EXACT [KEGG_COMPOUND] synonym: "beta-cryptoxanthin" EXACT [UniProt] synonym: "cryptoxanthin" RELATED [ChemIDplus] synonym: "β-cryptoxanthin" RELATED [] xref: Beilstein:2230123 {source="Beilstein"} xref: CAS:472-70-8 {source="ChemIDplus"} xref: CAS:472-70-8 {source="KEGG COMPOUND"} xref: HMDB:HMDB0033844 xref: KEGG:C08591 xref: KNApSAcK:C00000920 xref: LIPID_MAPS_instance:LMPR01070269 {source="LIPID MAPS"} xref: MetaCyc:CPD-7409 xref: PMID:15386932 {source="Europe PMC"} xref: PMID:19703237 {source="Europe PMC"} xref: Reaxys:2230123 {source="Reaxys"} xref: Wikipedia:Cryptoxanthin is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DMASLKHVQRHNES-FKKUPVFPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "552.87204" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "552.43312" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" xsd:string [Term] id: CHEBI:10583 name: kappa-carrageenan namespace: chebi_ontology subset: 3_STAR synonym: "(1->4)-3,6-anhydro-alpha-D-galactopyranosyl-(1->3)-4-O-sulfonato-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC] synonym: "kappa-Carrageenan" EXACT [KEGG_COMPOUND] synonym: "κ-carrageenan" RELATED [] xref: Beilstein:8971047 {source="Beilstein"} xref: CAS:11114-20-8 {source="ChemIDplus"} xref: CAS:11114-20-8 {source="KEGG COMPOUND"} xref: KEGG:C02607 is_a: CHEBI:3435 ! carrageenan property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C12H17O12S)n" xsd:string [Term] id: CHEBI:10607 name: n-propyl gallate namespace: chebi_ontology subset: 2_STAR synonym: "n-Propyl gallate" EXACT [KEGG_COMPOUND] synonym: "n-propyl gallate" RELATED [] synonym: "Propyl gallate" RELATED [KEGG_COMPOUND] xref: CAS:121-79-9 {source="KEGG COMPOUND"} xref: HMDB:HMDB0033835 xref: KEGG:C11155 xref: KEGG:D02382 is_a: CHEBI:24676 ! hydroxybenzoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZTHYODDOHIVTJV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "212.200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "212.06847" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCOC(=O)c1cc(O)c(O)c(O)c1" xsd:string [Term] id: CHEBI:10782 name: (S)-(-)-perillyl alcohol namespace: chebi_ontology def: "A perillyl alcohol in which the chiral centre has S configuration." [] subset: 3_STAR synonym: "(-)-Perillylalcohol" RELATED [KEGG_COMPOUND] synonym: "(4S)-perillyl alcohol" RELATED [UniProt] synonym: "4-isopropenylcyclohex-1-en-1-ylmethanol" RELATED [ChEBI] synonym: "[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol" EXACT IUPAC_NAME [IUPAC] synonym: "p-Mentha-1,8-dien-7-ol" RELATED [KEGG_COMPOUND] synonym: "Perillyl alcohol" RELATED [KEGG_COMPOUND] xref: CAS:18457-55-1 {source="KEGG COMPOUND"} xref: CAS:536-59-4 {source="KEGG COMPOUND"} xref: KEGG:C02452 xref: KNApSAcK:C00010885 xref: LIPID_MAPS_instance:LMPR0102090008 {source="LIPID MAPS"} xref: MetaCyc:CPD-261 xref: PMID:24125633 {source="Europe PMC"} xref: PMID:24623736 {source="Europe PMC"} xref: PMID:28233648 {source="Europe PMC"} xref: Reaxys:2501605 {source="Reaxys"} is_a: CHEBI:15420 ! perillyl alcohol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NDTYTMIUWGWIMO-SNVBAGLBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.23340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.12012" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=C)[C@H]1CCC(CO)=CC1" xsd:string [Term] id: CHEBI:108 name: (-)-phaseolin namespace: chebi_ontology def: "A prenylated member of the class of pterocarpans and an organic heteropentacyclic compound that is 2,3,6b,12b-tetrahydro-1H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-10-ol in which both of the hydrogens at position 3 have been replaced by methyl groups (the R,R stereoisomer). It is found in found in the seeds of Phaseolus vulgaris (French bean) and in the stems of Erythrina subumbrans." [] subset: 3_STAR synonym: "(-)-Phaseollin" RELATED [KEGG_COMPOUND] synonym: "(6bR,12bR)-3,3-dimethyl-2,3,6b,12b-tetrahydro-1H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-10-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(−)-phaseolin" RELATED [] synonym: "phaseolin" RELATED [KEGG_COMPOUND] synonym: "phaseollin" RELATED [ChEBI] xref: CAS:13401-40-6 {source="KEGG COMPOUND"} xref: CAS:13401-40-6 {source="ChemIDplus"} xref: HMDB:HMDB0034173 xref: KEGG:C10514 xref: KNApSAcK:C00002559 xref: LIPID_MAPS_instance:LMPK12070020 {source="LIPID MAPS"} xref: PMID:17964704 {source="Europe PMC"} xref: Wikipedia:Phaseolin_(pterocarpan) is_a: CHEBI:26377 ! pterocarpans property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H20O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H20O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-6,9,15,19,21H,7-8,10H2,1-2H3/t15-,19-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YAHJJEDSBUXVRQ-KXBFYZLASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "324.371" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "324.13616" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12=C3C(=CC=C2OC(CC1)(C)C)[C@]4([C@@](O3)(C=5C=CC(O)=CC5OC4)[H])[H]" xsd:string [Term] id: CHEBI:11750 name: 3-sn-phosphatidyl-L-serine namespace: chebi_ontology alt_id: CHEBI:64388 def: "A 3-sn-glycerophosphoserine compound having acyl substituents at the 1- and 2-hydroxy positions." [] subset: 3_STAR synonym: "1,2-diacyl-sn-glycero-3-phospho-L-serine" RELATED [ChEBI] synonym: "1,2-diacyl-sn-glycerol 3-phospho-L-serine" RELATED [LIPID_MAPS] synonym: "1-D-phosphatidyl-L-serine" RELATED [ChEBI] synonym: "3-L-phosphatidyl-L-serine" RELATED [ChEBI] synonym: "3-O-sn-phosphatidyl-L-serine" RELATED [KEGG_COMPOUND] synonym: "3-sn-phosphatidyl-L-serines" RELATED [KEGG_COMPOUND] synonym: "L-alpha-phosphatidylserine" RELATED [ChEBI] synonym: "phosphatidylserine" EXACT [] xref: KEGG:C02737 xref: LIPID_MAPS_instance:LMGP03010000 {source="LIPID MAPS"} xref: PMID:16341241 {source="Europe PMC"} is_a: CHEBI:190516 ! organic phosphate compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H12NO10PR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "313.156" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "313.01988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)C(O)=O" xsd:string [Term] id: CHEBI:123 name: (-)-Variabilin namespace: chebi_ontology subset: 2_STAR synonym: "(-)-Variabilin" EXACT [KEGG_COMPOUND] synonym: "(-)-Variabilin" RELATED [] xref: CAS:3187-52-8 {source="KEGG COMPOUND"} xref: KEGG:C10539 xref: KNApSAcK:C00002582 is_a: CHEBI:26848 ! tannin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H16O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3/t16-,17+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VVPGAJNPGZZNBM-SJORKVTESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "300.307" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "300.09977" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc2c(O[C@@H]3c4ccc(OC)cc4OC[C@]23O)c1" xsd:string [Term] id: CHEBI:125451 name: 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one namespace: chebi_ontology subset: 2_STAR synonym: "IN00106" RELATED [ChEBI] synonym: "silymarin" RELATED [] xref: HMDB:HMDB0030583 xref: LINCS:LSM-36943 is_a: CHEBI:25036 ! lignan property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H22O10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SEBFKMXJBCUCAI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "482.437" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "482.12130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O" xsd:string [Term] id: CHEBI:12777 name: vitamin A namespace: chebi_ontology def: "Any member of a group of fat-soluble retinoids produced via metabolism of provitamin A carotenoids that exhibit biological activity against vitamin A deficiency. Vitamin A is involved in immune function, vision, reproduction, and cellular communication." [] subset: 3_STAR synonym: "vitamin A vitamer" RELATED [ChEBI] synonym: "vitamin A vitamers" RELATED [ChEBI] synonym: "vitamin-A" RELATED [ChEBI] synonym: "vitamins A" RELATED [ChEBI] xref: MetaCyc:Vitamin-A xref: Wikipedia:Vitamin_A is_a: CDNO:0000014 ! vitamin (molecular entity) [Term] id: CHEBI:131371 name: iron(3+) phosphate namespace: chebi_ontology def: "An inorganic phosphate having Fe(3+) as the counterion." [] subset: 3_STAR synonym: "FePO4" RELATED [ChEBI] synonym: "Ferric orthophosphate" RELATED [ChemIDplus] synonym: "ferric phosphate" RELATED [ChEBI] synonym: "Iron orthophosphate" RELATED [ChemIDplus] synonym: "Iron phosphate" RELATED [ChemIDplus] synonym: "iron(3+) phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "iron(III) phosphate" RELATED [ChEBI] xref: CAS:10045-86-0 {source="ChemIDplus"} xref: PMID:25582353 {source="Europe PMC"} xref: PPDB:1478 xref: Reaxys:11343340 {source="Reaxys"} xref: Wikipedia:Iron(III)_phosphate is_a: CDNO:0000026 ! dietary iron is_a: CHEBI:190300 ! inorganic phosphate salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "FeO4P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Fe.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WBJZTOZJJYAKHQ-UHFFFAOYSA-K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.817" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.88836" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Fe+3].[O-]P([O-])(=O)[O-]" xsd:string [Term] id: CHEBI:131498 name: quercetin 3,4'-di-O-beta-D-glucoside namespace: chebi_ontology def: "A quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 3 and 4'." [] subset: 3_STAR synonym: "4-[3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl]-2-hydroxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Quercetin 3,4'-di-O-beta-D-glucopyranoside" RELATED [KNApSAcK] synonym: "quercetin 3,4'-di-O-β-D-glucoside" RELATED [] synonym: "Quercetin 3,4'-diglucoside" RELATED [LIPID_MAPS] synonym: "quercetin 3,4'-O-diglucoside" RELATED [ChEBI] xref: AGR:IND43965226 {source="Europe PMC"} xref: AGR:IND44428178 {source="Europe PMC"} xref: CAS:29125-80-2 {source="KNApSAcK"} xref: Chemspider:4478806 xref: HMDB:HMDB0037363 xref: KNApSAcK:C00005436 xref: LIPID_MAPS_instance:LMPK12112104 {source="LIPID MAPS"} xref: MetaCyc:CPD-14753 xref: PMID:23656415 {source="Europe PMC"} xref: PMID:25038704 {source="Europe PMC"} xref: PMID:25212303 {source="Europe PMC"} xref: Reaxys:4345290 {source="Reaxys"} xref: Wikipedia:Quercetin_3\,4%27-diglucoside is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H30O17" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RPVIQWDFJPYNJM-DEFKTLOSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "626.518" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "626.14830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O)O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O" xsd:string [Term] id: CHEBI:131499 name: quercetin 7,4'-di-O-beta-D-glucoside namespace: chebi_ontology def: "A quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 7 and 4'." [] subset: 3_STAR synonym: "4-[7-(beta-D-glucopyranosyloxy)-3,5-dihydroxy-4-oxo-4H-1-benzopyran-2-yl]-2-hydroxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Quercetin 4',7-diglucoside" RELATED [HMDB] synonym: "quercetin 4',7-O-beta-D-diglucoside" RELATED [ChEBI] synonym: "quercetin 4',7-O-diglucoside" RELATED [ChEBI] synonym: "quercetin 7,4'-di-O-β-D-glucoside" RELATED [] synonym: "Quercetin 7,4'-diglucoside" RELATED [LIPID_MAPS] synonym: "quercetin 7,4'-O-diglucoside" RELATED [ChEBI] xref: CAS:42900-82-3 {source="KNApSAcK"} xref: Chemspider:28650550 xref: HMDB:HMDB0037356 xref: KNApSAcK:C00005438 xref: LIPID_MAPS_instance:LMPK12112204 {source="LIPID MAPS"} xref: PMID:25466012 {source="Europe PMC"} xref: Reaxys:9684271 {source="Reaxys"} is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H30O17" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H30O17/c28-6-14-17(32)20(35)23(38)26(43-14)40-9-4-11(31)16-13(5-9)41-25(22(37)19(16)34)8-1-2-12(10(30)3-8)42-27-24(39)21(36)18(33)15(7-29)44-27/h1-5,14-15,17-18,20-21,23-24,26-33,35-39H,6-7H2/t14-,15-,17-,18-,20+,21+,23-,24-,26-,27-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QZXHFNCQMMUANB-UINLEYECSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "626.518" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "626.14830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O" xsd:string [Term] id: CHEBI:131693 name: 7,10,13,16-docosatetraenoic acid namespace: chebi_ontology def: "A docosatetraenoic acid in which the four double bonds are located at positions 7, 10, 13 and 16 (geometry unspecified)." [] subset: 3_STAR synonym: "docosa-7,10,13,16-tetraenoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "docosatetraenoic acid" RELATED [] xref: Chemspider:1955 xref: Reaxys:1914610 {source="Reaxys"} is_a: CHEBI:36009 ! omega-6 fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H36O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TWSWSIQAPQLDBP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "332.521" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "332.27153" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC" xsd:string [Term] id: CHEBI:132141 name: 1,2-naphthoquinones namespace: chebi_ontology def: "Any napthoquinone in which the oxo groups of the quinone moiety are at the 1 and 2 positions of the naphthalene ring." [] subset: 3_STAR is_a: CHEBI:25481 ! naphthoquinone [Term] id: CHEBI:132142 name: 1,4-naphthoquinones namespace: chebi_ontology def: "A naphthoquinone in which the oxo groups of the quinone moiety are at positions 1 and 4 of the parent naphthalene ring." [] subset: 3_STAR is_a: CHEBI:25481 ! naphthoquinone [Term] id: CHEBI:132764 name: sodium oxalate namespace: chebi_ontology def: "An organic sodium salt consisting of sodium and oxalate ions in a 2:1 ratio." [] subset: 3_STAR synonym: "disodium ethanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "Disodium oxalate" RELATED [ChemIDplus] synonym: "Ethanedioic acid, disodium salt" RELATED [ChemIDplus] synonym: "Natriumoxalat" RELATED [ChemIDplus] synonym: "Oxalic acid, disodium salt" RELATED [ChemIDplus] xref: CAS:62-76-0 {source="NIST Chemistry WebBook"} xref: CAS:62-76-0 {source="ChemIDplus"} xref: PMID:26898643 {source="Europe PMC"} xref: PMID:26974482 {source="Europe PMC"} xref: PMID:27064297 {source="Europe PMC"} xref: PMID:27085940 {source="Europe PMC"} xref: Reaxys:3631622 {source="Reaxys"} xref: Wikipedia:Sodium_oxalate is_a: CHEBI:38700 ! organic sodium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2Na2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H2O4.2Na/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;/q;2*+1/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZNCPFRVNHGOPAG-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "133.999" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "133.95920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(=O)[O-])(=O)[O-].[Na+].[Na+]" xsd:string [Term] id: CHEBI:132853 name: acteoside namespace: chebi_ontology alt_id: CHEBI:9953 def: "A glycoside that is the alpha-L-rhamnosyl-(1->3)-beta-D-glucoside of hydroxytyrosol in which the hydroxy group at position 4 of the glucopyranosyl moiety has undergone esterification by formal condensation with trans-caffeic acid." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "2-(3,4-dihydroxyphenyl)ethyl 3-O-(alpha-L-rhamnopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside" RELATED [ChEBI] synonym: "kusaginin" RELATED [ChemIDplus] synonym: "verbascoside" RELATED [ChemIDplus] xref: CAS:61276-17-3 {source="ChemIDplus"} xref: CAS:61276-17-3 {source="KEGG COMPOUND"} xref: HMDB:HMDB0034843 xref: KEGG:C10501 xref: KNApSAcK:C00002783 xref: PMID:10432210 {source="Europe PMC"} xref: PMID:25628651 {source="Europe PMC"} xref: PMID:25900014 {source="Europe PMC"} xref: PMID:25900087 {source="Europe PMC"} xref: PMID:26427909 {source="Europe PMC"} xref: PMID:26453510 {source="Europe PMC"} xref: PMID:26700563 {source="Europe PMC"} xref: PMID:26827721 {source="Europe PMC"} xref: PMID:26856531 {source="Europe PMC"} xref: PMID:26981096 {source="Europe PMC"} xref: PMID:26990576 {source="Europe PMC"} xref: PMID:27096224 {source="Europe PMC"} xref: PMID:27125592 {source="Europe PMC"} xref: PMID:27191581 {source="Europe PMC"} xref: PMID:27223850 {source="Europe PMC"} xref: PMID:27326537 {source="Europe PMC"} xref: PMID:27428333 {source="Europe PMC"} xref: Reaxys:1278646 {source="Reaxys"} xref: Wikipedia:Verbascoside is_a: CHEBI:26195 ! polyphenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H36O15" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FBSKJMQYURKNSU-ZLSOWSIRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "624.588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "624.20542" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(/C=C/C=2C=CC(=C(C2)O)O)=O)CO)OCCC=3C=C(C(=CC3)O)O)O)O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C" xsd:string [Term] id: CHEBI:133348 name: glycitein 7-(6-O-acetyl-beta-D-glucoside) namespace: chebi_ontology def: "A glycosyloxyisoflavone that is glycitin carrying an acetyl substituent at position 6 on the glucose moiety." [] subset: 3_STAR synonym: "3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl 6-O-acetyl-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "6''-O-Acetylglycitin" RELATED [HMDB] synonym: "7,4'-Dihydroxy-6-methoxyisoflavone 7-O-(6''-acetylglucoside)" RELATED [KNApSAcK] synonym: "acetyl glycitin" EXACT [] synonym: "Acetylglycitin" RELATED [ChemIDplus] synonym: "Glycitein 6''-O-acetylglucoside" RELATED [ChemIDplus] synonym: "Glycitein 7-(6-O-acetyl-beta-D-glucopyranoside)" RELATED [ChemIDplus] synonym: "glycitein 7-(6-O-acetyl-β-D-glucoside)" RELATED [] synonym: "glycitein 7-O-beta-D-(6''-O-acetyl)glucopyranoside" RELATED [ChEBI] synonym: "glycitein 7-O-beta-D-(6''-O-acetyl)glucoside" RELATED [ChEBI] synonym: "Glycitin 6''-O-acetate" RELATED [ChemIDplus] xref: AGR:IND43644848 {source="Europe PMC"} xref: AGR:IND44656670 {source="Europe PMC"} xref: AGR:IND604381583 {source="Europe PMC"} xref: CAS:134859-96-4 {source="ChemIDplus"} xref: Chemspider:8403585 xref: HMDB:HMDB0039489 xref: KNApSAcK:C00019122 xref: PMID:11879011 {source="Europe PMC"} xref: PMID:16038195 {source="Europe PMC"} xref: PMID:18729453 {source="Europe PMC"} xref: PMID:19256558 {source="Europe PMC"} xref: PMID:21614173 {source="Europe PMC"} xref: PMID:22980879 {source="Europe PMC"} xref: PMID:9848519 {source="Europe PMC"} xref: Reaxys:4341444 {source="Reaxys"} is_a: CHEBI:34778 ! glycitein property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H24O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DUBPGEJGGVZKDD-PFKOEMKTSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "488.442" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "488.13186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=C(C=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)OC)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(=O)C" xsd:string [Term] id: CHEBI:133365 name: pelargonin namespace: chebi_ontology alt_id: CHEBI:7951 def: "An anthocyanidin glycoside that is pelargonidin in which the two phenolic hydrogens at positions 3 and 5 have been replaced by beta-D-glucosyl residues." [] subset: 3_STAR synonym: "3-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium-5-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Pelargonidin 3,5-di-beta-D-glucopyranoside" RELATED [HMDB] synonym: "Pelargonidin 3,5-di-beta-D-glucoside" RELATED [KEGG_COMPOUND] synonym: "pelargonidin 3,5-di-O-beta-D-glucoside" RELATED [ChEBI] synonym: "pelargonidin 3,5-di-O-beta-glucoside" RELATED [ChEBI] synonym: "Pelargonidin 3,5-diglucoside" RELATED [HMDB] synonym: "pelargonidin 3,5-O-diglucoside" RELATED [ChEBI] xref: AGR:IND20370875 {source="Europe PMC"} xref: AGR:IND44068587 {source="Europe PMC"} xref: AGR:IND44185850 {source="Europe PMC"} xref: AGR:IND44517122 {source="Europe PMC"} xref: AGR:IND500657886 {source="Europe PMC"} xref: CAS:17334-58-6 {source="KEGG COMPOUND"} xref: Chemspider:390369 xref: HMDB:HMDB0033681 xref: KEGG:C08725 xref: KNApSAcK:C00002387 xref: LIPID_MAPS_instance:LMPK12010015 {source="LIPID MAPS"} xref: PMID:10637045 {source="Europe PMC"} xref: PMID:16395794 {source="Europe PMC"} xref: PMID:21936496 {source="Europe PMC"} xref: PMID:23132311 {source="Europe PMC"} xref: PMID:23216001 {source="Europe PMC"} xref: PMID:24493900 {source="Europe PMC"} xref: PMID:25650327 {source="Europe PMC"} xref: Reaxys:3827597 {source="Reaxys"} xref: Wikipedia:Pelargonin is_a: CHEBI:26195 ! polyphenol property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H31O15" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SLCKJKWFULXZBD-ZOTFFYTFSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "595.527" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "595.16575" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC=C(O)C=C5)CO" xsd:string [Term] id: CHEBI:134345 name: deoxyhumulone namespace: chebi_ontology def: "A 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as 3-methylbutanoyl." [] subset: 3_STAR synonym: "3,5-Bis(3-methyl-2-butenyl)phlorisovalerophenone" RELATED [HMDB] synonym: "3,5-diprenylphlorisovalerophenone" RELATED [ChEBI] synonym: "4-Deoxy-humulone" RELATED [HMDB] synonym: "4-Deoxyhumulone" RELATED [ChemIDplus] synonym: "deoxyhumulone" EXACT [UniProt] synonym: "diprenylphlorisovalerophenone" RELATED [MetaCyc] xref: CAS:4374-93-0 {source="ChemIDplus"} xref: HMDB:HMDB0036624 xref: MetaCyc:CPD-7105 xref: PMID:25564559 {source="SUBMITTER"} xref: Reaxys:2061212 {source="Reaxys"} is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H30O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H30O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h7-8,14,23-25H,9-11H2,1-6H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NQYBQBZOHCACCR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "346.461" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "346.21441" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(O)=C(CC=C(C)C)C(=C(C(O)=C1CC=C(C)C)C(=O)CC(C)C)O" xsd:string [Term] id: CHEBI:136609 name: theaflavin namespace: chebi_ontology def: "A biflavonoid that is 3,4,5-trihydroxybenzocyclohepten-6-one which is substituted at positions 1 and 8 by (2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl groups. It is the main red pigment in black tea." [] subset: 3_STAR synonym: "(-)-theaflavin" RELATED [ChEBI] synonym: "1,8-bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one" RELATED [ChemIDplus] synonym: "1,8-bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-5H-benzocyclohepten-5-one" RELATED [ChemIDplus] synonym: "3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-6-one" RELATED [IUPAC] synonym: "3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzocyclohepten-6-one" EXACT IUPAC_NAME [IUPAC] synonym: "theaflavine" RELATED [ChemIDplus] xref: CAS:4670-05-7 {source="ChemIDplus"} xref: Chemspider:102754 xref: FooDB:FDB012511 xref: HMDB:HMDB0005788 xref: KNApSAcK:C00009348 xref: Patent:KR20080052675 xref: PMID:26386739 {source="Europe PMC"} xref: PMID:26851019 {source="Europe PMC"} xref: PMID:27237789 {source="Europe PMC"} xref: PMID:27756182 {source="Europe PMC"} xref: PMID:27838465 {source="Europe PMC"} xref: PMID:28190756 {source="Europe PMC"} xref: PMID:28381812 {source="Europe PMC"} xref: PMID:28639145 {source="Europe PMC"} xref: PMID:28939421 {source="Europe PMC"} xref: Reaxys:25497520 {source="Reaxys"} xref: Wikipedia:Theaflavin is_a: CHEBI:26267 ! proanthocyanidin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H24O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IPMYMEWFZKHGAX-ZKSIBHASSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "564.495" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "564.12678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@]1(OC=2C=C(O)C=C(O)C2C[C@H]1O)([H])C3=CC(=O)C(=C4C(=C3)C([C@]5(OC=6C=C(O)C=C(O)C6C[C@H]5O)[H])=CC(O)=C4O)O" xsd:string [Term] id: CHEBI:136666 name: eupatorin namespace: chebi_ontology def: "A trimethoxyflavone that is 6-hydroxyluteolin in which the phenolic hydogens at positions 4', 6 and 7 have been replaced by methyl groups." [] subset: 3_STAR synonym: "3',5-Dihydroxy-4',6,7-trimethoxyflavone" RELATED [KNApSAcK] synonym: "5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "eupatorin" EXACT [UniProt] synonym: "Eupatorine" RELATED [ChemIDplus] xref: AGR:IND43745404 {source="Europe PMC"} xref: AGR:IND605417569 {source="Europe PMC"} xref: CAS:855-96-9 {source="NIST Chemistry WebBook"} xref: CAS:855-96-9 {source="ChemIDplus"} xref: Chemspider:87743 xref: KNApSAcK:C00003894 xref: LIPID_MAPS_instance:LMPK12111239 {source="LIPID MAPS"} xref: PMID:18454852 {source="Europe PMC"} xref: PMID:19601638 {source="Europe PMC"} xref: PMID:22227008 {source="Europe PMC"} xref: PMID:22516932 {source="Europe PMC"} xref: PMID:22698713 {source="Europe PMC"} xref: PMID:22898066 {source="Europe PMC"} xref: PMID:23839090 {source="Europe PMC"} xref: PMID:24422962 {source="Europe PMC"} xref: PMID:25390937 {source="Europe PMC"} xref: PMID:25442272 {source="Europe PMC"} xref: PMID:25598631 {source="Europe PMC"} xref: PMID:26281557 {source="Europe PMC"} xref: PMID:26322527 {source="Europe PMC"} xref: PMID:26404257 {source="Europe PMC"} xref: PMID:26649063 {source="Europe PMC"} xref: PMID:26983579 {source="Europe PMC"} xref: PMID:27187805 {source="Europe PMC"} xref: PMID:27370961 {source="Europe PMC"} xref: PMID:27470387 {source="Europe PMC"} xref: PMID:27679866 {source="Europe PMC"} xref: PMID:27695261 {source="Europe PMC"} xref: PMID:27834876 {source="Europe PMC"} xref: PMID:27991400 {source="Europe PMC"} xref: PMID:28044092 {source="Europe PMC"} xref: PMID:28347190 {source="Europe PMC"} xref: PMID:29373904 {source="Europe PMC"} xref: PMID:5847037 {source="Europe PMC"} xref: PMID:905420 {source="Europe PMC"} xref: Reaxys:1355109 {source="Reaxys"} is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H16O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KLAOKWJLUQKWIF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "344.316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "344.08960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O1C=2C(=C(O)C(OC)=C(OC)C2)C(=O)C=C1C3=CC(O)=C(OC)C=C3" xsd:string [Term] id: CHEBI:1387 name: 3,4-dihydroxyphenylethyleneglycol namespace: chebi_ontology def: "A tetrol composed of ethyleneglycol having a 3,4-dihydroxyphenyl group at the 1-position." [] subset: 3_STAR synonym: "(3,4-dihydroxyphenyl)ethylene glycol" RELATED [ChEBI] synonym: "1-(3,4-dihydroxyphenyl)-1,2-ethanediol" RELATED [ChEBI] synonym: "2-hydroxy-2-(3,4-dihydroxy)phenylethanol" RELATED [ChEBI] synonym: "3,4-dihydroxyphenethyl glycol" RELATED [ChEBI] synonym: "3,4-dihydroxyphenylethyl glycol" RELATED [ChEBI] synonym: "3,4-dihydroxyphenylethyleneglycol" EXACT [UniProt] synonym: "3,4-dihydroxyphenylethyleneglycol" RELATED [] synonym: "3,4-Dihydroxyphenylglycol" RELATED [ChemIDplus] synonym: "4-(1,2-dihydroxyethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC] synonym: "beta,3,4-trihydroxy phenethyl alcohol" RELATED [ChEBI] synonym: "DHPG" RELATED [MetaCyc] synonym: "Dihydroxyphenylethylene glycol" RELATED [ChemIDplus] synonym: "DOPEG" RELATED [ChemIDplus] xref: CAS:3343-19-9 {source="ChemIDplus"} xref: HMDB:HMDB0000318 xref: KEGG:C05576 xref: MetaCyc:CPD-11878 xref: PMID:11479664 {source="Europe PMC"} xref: PMID:16218695 {source="Europe PMC"} xref: PMID:16819902 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:2468969 {source="Europe PMC"} xref: PMID:2645784 {source="Europe PMC"} xref: PMID:2907005 {source="Europe PMC"} xref: PMID:3161030 {source="Europe PMC"} xref: PMID:4091997 {source="Europe PMC"} xref: PMID:6146669 {source="Europe PMC"} xref: PMID:6497782 {source="Europe PMC"} xref: PMID:6671452 {source="Europe PMC"} xref: PMID:6875564 {source="Europe PMC"} xref: PMID:7176821 {source="Europe PMC"} xref: Reaxys:2210995 {source="Reaxys"} is_a: CHEBI:18135 ! catechol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H10O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MTVWFVDWRVYDOR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "170.16260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "170.05791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCC(O)c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:140677 name: 4-hydroxy-all-trans-beta-carotene namespace: chebi_ontology def: "A beta-carotene carrying one additional hydroxy substituent at position 4." [] subset: 2_STAR synonym: "4-hydroxy-all-trans-beta-carotene" EXACT [UniProt] synonym: "4-hydroxy-all-trans-β-carotene" RELATED [] synonym: "4-hydroxy-beta-carotene" RELATED [SUBMITTER] synonym: "beta-caroten-4-ol" RELATED [SUBMITTER] synonym: "isocryptoxanthin" RELATED [SUBMITTER] synonym: "trans-beta-carotene" EXACT [] xref: MetaCyc:CPD-17650 {source="SUBMITTER"} xref: PMID:15659105 {source="SUBMITTER"} is_a: CHEBI:17579 ! beta-carotene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26,38,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JCRCKXUPYKELBT-QQGJMDNJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "552.874" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "552.43312" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=C(C(CCC1(C)C)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\\C)\\C)/C)/C" xsd:string [Term] id: CHEBI:141540 name: Myricanone namespace: chebi_ontology def: "A cyclic ketone isolated from the bark of Morella species and has been shown to exhibit cytotoxic activity against cancer cells." [] subset: 3_STAR xref: CAS:32492-74-3 {source="KNApSAcK"} xref: CAS:32492-74-3 {source="ChemIDplus"} xref: Chemspider:142062 {source="SUBMITTER"} xref: FooDB:FDB002739 xref: HMDB:HMDB0030798 xref: KNApSAcK:C00033235 xref: PMID:10996724 {source="Europe PMC"} xref: PMID:11848211 {source="Europe PMC"} xref: PMID:12413852 {source="Europe PMC"} xref: PMID:23066712 {source="Europe PMC"} xref: PMID:23972241 {source="Europe PMC"} xref: PMID:24299604 {source="Europe PMC"} xref: PMID:24810013 {source="Europe PMC"} xref: PMID:25720464 {source="Europe PMC"} xref: PMID:27492128 {source="Europe PMC"} xref: PMID:29257058 {source="Europe PMC"} xref: Reaxys:2064341 {source="Reaxys"} xref: Wikipedia:Myricanone is_a: CHEBI:78802 ! diarylheptanoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H24O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H24O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,23-24H,3-7,9H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZTSNTUQTNQSIDC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "356.413" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "356.16237" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C1=C2C=C(CCCCC(=O)CCC3=CC2=C(O)C=C3)C(O)=C1OC)C" xsd:string [Term] id: CHEBI:142263 name: isopeonidin 3-rutinoside namespace: chebi_ontology subset: 2_STAR xref: Chemspider:30777638 {source="SUBMITTER"} xref: HMDB:HMDB0041753 is_a: CHEBI:38697 ! anthocyanin is_a: CHEBI:75314 ! peonidin property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H33O15" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-14(30)6-12(29)7-17(13)41-26(18)11-3-4-16(38-2)15(31)5-11/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CLKYQBTVJZYKOK-HUJUZFAXSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "609.554" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "609.18140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C1=CC=2C(O)=CC(O)=CC2[O+]=C1C3=CC=C(C(=C3)O)OC)[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O)O)[C@H]([C@@H]([C@H]4O)O)O" xsd:string [Term] id: CHEBI:143237 name: 2-O-sulfate-4-hydroxyacetophenone namespace: chebi_ontology def: "An acetophenone substituted by a sulfooxy group at position 2 and by a hydroxy group at position 4." [] subset: 3_STAR synonym: "2,4-dihydroxyacetophenone 5-sulfate" RELATED [ChEBI] synonym: "2-acetyl-5-hydroxyphenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC] xref: FooDB:FDB029801 xref: HMDB:HMDB0041646 xref: Pubchem:10657183 {source="SUBMITTER"} is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O6S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O6S/c1-5(9)7-3-2-6(10)4-8(7)14-15(11,12)13/h2-4,10H,1H3,(H,11,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "COXWPCPYWFBNJH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "232.210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "232.00416" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C1=C(C=CC(O)=C1)C(=O)C)S(O)(=O)=O" xsd:string [Term] id: CHEBI:145012 name: rebaudioside A namespace: chebi_ontology def: "A rebaudioside that is rubusoside in which the hydroxy groups at positions 3 and 4 of the beta-D-glucopyranosyloxy group at the 13alpha position have both been converted to the corresponding beta-D-glucopyranoside." [] subset: 3_STAR synonym: "1-O-(13alpha-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "13-[(2-O-beta-D-glucopyranosyl-3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-ent-kaur-16-en-19-oic acid beta-D-glucopyranosyl ester" RELATED [IUPAC] synonym: "19-O-beta-glucopyranosyl-13-O-(beta-glucopyranosyl(1-2)-beta-glucopyranosyl(1-3))-beta-glucopyranosyl-13-hydroxykaur-16-en-19-oic acid" RELATED [ChemIDplus] synonym: "19-O-beta-glucopyranosyl-13-O-(beta-glucopyranosyl(1-2)-beta-glucopyranosyl(1-3))-beta-glucopyranosylsteviol" RELATED [ChemIDplus] synonym: "Reb A" RELATED [ChemIDplus] synonym: "Reb-A" RELATED [ChemIDplus] synonym: "rebaudioside A" EXACT [UniProt] synonym: "rebaudioside-A" RELATED [ChemIDplus] synonym: "Stevia" RELATED BRAND_NAME [ChEBI] synonym: "Sweetener 4G-S" RELATED [ChemIDplus] xref: AGR:IND606339833 {source="Europe PMC"} xref: CAS:58543-16-1 {source="ChemIDplus"} xref: FooDB:FDB013543 xref: HMDB:HMDB0034950 xref: KNApSAcK:C00023175 xref: MetaCyc:CPD-14506 xref: PMID:15610349 {source="SUBMITTER"} xref: PMID:25353385 {source="Europe PMC"} xref: PMID:26776281 {source="Europe PMC"} xref: PMID:27352150 {source="Europe PMC"} xref: PMID:27638403 {source="Europe PMC"} xref: PMID:28218969 {source="Europe PMC"} xref: PMID:29262312 {source="Europe PMC"} xref: PMID:29355553 {source="Europe PMC"} xref: PMID:29433626 {source="Europe PMC"} xref: PMID:29461634 {source="Europe PMC"} xref: PMID:29655729 {source="Europe PMC"} xref: PMID:30291959 {source="Europe PMC"} xref: PMID:30666114 {source="Europe PMC"} xref: PMID:30883860 {source="Europe PMC"} xref: PMID:31030274 {source="Europe PMC"} xref: PMID:31159256 {source="Europe PMC"} xref: PMID:31324778 {source="SUBMITTER"} xref: Wikipedia:Rebaudioside_A is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C44H70O23" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HELXLJCILKEWJH-NCGAPWICSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "967.021" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "966.43079" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@]123[C@]([C@]4([C@@]([C@](CCC4)(C)C(O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)=O)(CC1)[H])C)(CC[C@@](C2)(O[C@H]6[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)[C@H]([C@H](O)[C@H](O6)CO)O[C@@H]8O[C@@H]([C@@H](O)[C@@H]([C@H]8O)O)CO)C(C3)=C)[H]" xsd:string [Term] id: CHEBI:145013 name: rebaudioside B(1-) namespace: chebi_ontology subset: 2_STAR synonym: "rebaudioside B" RELATED [UniProt] synonym: "rebaudioside B(1−)" RELATED [] xref: MetaCyc:CPD-14507 {source="SUBMITTER"} xref: PMID:15610349 {source="SUBMITTER"} xref: PMID:31324778 {source="SUBMITTER"} is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C38H59O18" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/p-1/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DRSKVOAJKLUMCL-MMUIXFKXSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "803.873" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "803.37069" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](O[C@H]5[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)[C@H]([C@H](O)[C@H](O5)CO)O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)(CC3)C(C4)=C)CC2)[H])(CCC1)C)[H])C)=O" xsd:string [Term] id: CHEBI:145018 name: rebaudioside E namespace: chebi_ontology def: "A rebaudioside that is stevioside in which the hydroxy group at position 2 of the glucosyl ester moiety has been converted into the corresponding beta-D-glucoside." [] subset: 3_STAR synonym: "(-)-rebaudioside E" RELATED [ChemIDplus] synonym: "(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl (4R,4aS,6aR,9S,11aR,11bS)-9-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-4,11b-dimethyl-8-methylenetetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylate" RELATED [IUPAC] synonym: "2-O-beta-D-glucopyranosyl-1-O-({(4R,4aS,6aR,9S,11aR,11bS)-9-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-4,11b-dimethyl-8-methylenetetradecahydro-6a,9-methanocyclohepta[a]naphthalen-4-yl}carbonyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "rebaudioside E" EXACT [UniProt] synonym: "rebaudioside E" RELATED [] xref: CAS:63279-14-1 {source="ChemIDplus"} xref: Patent:EP1361870 xref: Patent:WO02060419 xref: PMID:24758242 {source="Europe PMC"} xref: PMID:26003514 {source="Europe PMC"} xref: PMID:29889557 {source="Europe PMC"} xref: PMID:31324778 {source="SUBMITTER"} is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C44H70O23" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RLLCWNUIHGPAJY-SFUUMPFESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "967.021" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "966.43079" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)O)CO)C([C@]3([C@@]4([C@]([C@]5([C@]6(C[C@@](CC5)(C(C6)=C)O[C@H]7[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@@H]([C@H]8O)O)CO)[C@H]([C@H](O)[C@H](O7)CO)O)CC4)[H])(CCC3)C)[H])C)=O" xsd:string [Term] id: CHEBI:145022 name: rebaudioside D namespace: chebi_ontology def: "A rebaudioside that is rebaudioside A in which the hydroxy group at position 2 of the beta-D-glucosyl ester moiety has been converted to the corresponding beta-D-glucoside. Found in minute quantities in the leaves of Stevia rebaudiana." [] subset: 3_STAR synonym: "(-)-rebaudioside D" RELATED [ChemIDplus] synonym: "2-O-beta-D-glucopyranosyl-1-O-(13alpha-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "Reb D" RELATED [ChEBI] synonym: "Reb-D" RELATED [ChEBI] synonym: "rebaudioside D" EXACT [UniProt] synonym: "rebaudioside D" RELATED [] synonym: "rebaudioside-D" RELATED [ChEBI] xref: CAS:63279-13-0 {source="ChemIDplus"} xref: FooDB:FDB013541 xref: HMDB:HMDB0034948 xref: KNApSAcK:C00036203 xref: Patent:US2010316782 xref: Patent:US2011104353 xref: Patent:WO2010146463 xref: Patent:WO2011056834 xref: PMID:23203115 {source="Europe PMC"} xref: PMID:23766392 {source="Europe PMC"} xref: PMID:24187601 {source="Europe PMC"} xref: PMID:25233591 {source="Europe PMC"} xref: PMID:25529720 {source="Europe PMC"} xref: PMID:27923373 {source="Europe PMC"} xref: PMID:29680056 {source="Europe PMC"} xref: PMID:31182573 {source="SUBMITTER"} is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C50H80O28" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3/t19-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45+,47-,48-,49-,50+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RPYRMTHVSUWHSV-CUZJHZIBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1129.162" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1128.48361" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@]123[C@]([C@]4([C@@]([C@](CCC4)(C)C(O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)O)CO)=O)(CC1)[H])C)(CC[C@@](C2)(O[C@H]7[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@@H]([C@H]8O)O)CO)[C@H]([C@H](O)[C@H](O7)CO)O[C@@H]9O[C@@H]([C@@H](O)[C@@H]([C@H]9O)O)CO)C(C3)=C)[H]" xsd:string [Term] id: CHEBI:145027 name: steviol glycoside namespace: chebi_ontology def: "A diterpene glycoside derived from steviol by formal esterification of the carboxy group with glucose (or a glucose derivative) and glycosylation of the tertiary hydroxy group with combinations of glucose and rhamnose to give the corresponding glycosides." [] subset: 3_STAR synonym: "steviol glycoside" RELATED [] synonym: "steviol glycosides" RELATED [ChEBI] xref: PMID:29537255 {source="Europe PMC"} xref: PMID:29863335 {source="Europe PMC"} xref: PMID:30466787 {source="Europe PMC"} xref: PMID:30506508 {source="Europe PMC"} xref: PMID:30897351 {source="Europe PMC"} xref: PMID:31063378 {source="Europe PMC"} xref: PMID:31195254 {source="Europe PMC"} xref: PMID:31295559 {source="Europe PMC"} xref: PMID:31438580 {source="Europe PMC"} xref: PMID:31491712 {source="Europe PMC"} xref: Wikipedia:Steviol_glycoside is_a: CHEBI:23849 ! diterpenoid [Term] id: CHEBI:145829 name: trilobatin namespace: chebi_ontology def: "An aryl beta-D-glucoside that is phloretin attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It is isolated from the leaves of the Chinese sweet tea Lithocarpus polystachyus and exhibits significant anti-hyperglycemic, anti-oxidative and anti-inflammatory properties." [] subset: 3_STAR synonym: "1-(4-(beta-D-glucopyranosyloxy)-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-propanone" RELATED [ChemIDplus] synonym: "3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "p-phloridzin" RELATED [ChemIDplus] synonym: "p-phlorizin" RELATED [ChemIDplus] synonym: "phloretin-4'-beta-D-glucopyranoside" RELATED [ChEBI] synonym: "phloretin-4'-beta-D-glucoside" RELATED [ChEBI] synonym: "trilobatin" EXACT [UniProt] synonym: "trilobatin" RELATED [] xref: AGR:IND601124268 {source="Europe PMC"} xref: AGR:IND605946551 {source="Europe PMC"} xref: AGR:IND606090210 {source="Europe PMC"} xref: CAS:4192-90-9 {source="ChemIDplus"} xref: FooDB:FDB016580 xref: HMDB:HMDB0037505 xref: KNApSAcK:C00007991 xref: LIPID_MAPS_instance:LMPK12120518 {source="LIPID MAPS"} xref: PMID:22792798 {source="Europe PMC"} xref: PMID:23562371 {source="Europe PMC"} xref: PMID:25053100 {source="Europe PMC"} xref: PMID:26363372 {source="Europe PMC"} xref: PMID:27893760 {source="Europe PMC"} xref: PMID:28450013 {source="Europe PMC"} xref: PMID:29757201 {source="Europe PMC"} xref: PMID:29802645 {source="Europe PMC"} xref: PMID:29865928 {source="Europe PMC"} xref: PMID:31540429 {source="Europe PMC"} is_a: CHEBI:47916 ! flavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H24O10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GSTCPEBQYSOEHV-QNDFHXLGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "436.413" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "436.13695" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)CO" xsd:string [Term] id: CHEBI:145967 name: 5-heptadecylresorcinol namespace: chebi_ontology def: "A 5-alkylresorcinol that is resorcinol which is substituted by a heptadecyl group at position 5. It is found in wheat bran." [] subset: 3_STAR synonym: "1,3-dihydroxy-5-n-heptadecylbenzene" RELATED [ChEBI] synonym: "5-heptadecyl-1,3-benzenediol" RELATED [ChEBI] synonym: "5-heptadecyl-1,3-dihydroxybenzene" RELATED [ChEBI] synonym: "5-heptadecylbenzene-1,3-diol" EXACT IUPAC_NAME [IUPAC] synonym: "5-heptadecylresorcinol" EXACT [ChEBI] synonym: "5-n-heptadecylresorcinol" RELATED [LIPID_MAPS] xref: AGR:IND601124237 {source="Europe PMC"} xref: CAS:41442-57-3 {source="ChemIDplus"} xref: FooDB:FDB017915 xref: HMDB:HMDB0038530 xref: LIPID_MAPS_instance:LMPK15030003 {source="LIPID MAPS"} xref: PMID:15241924 {source="Europe PMC"} xref: PMID:17542491 {source="Europe PMC"} xref: PMID:18297470 {source="Europe PMC"} xref: PMID:21658963 {source="Europe PMC"} xref: PMID:28252007 {source="Europe PMC"} xref: PMID:8579682 {source="Europe PMC"} xref: Reaxys:2287460 {source="Reaxys"} is_a: CHEBI:33570 ! benzenediols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H40O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h18-20,24-25H,2-17H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BBGNINPPDHJETF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "348.571" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "348.30283" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=CC(=CC(=C1)CCCCCCCCCCCCCCCCC)O)O" xsd:string [Term] id: CHEBI:145969 name: 5-tricosylresorcinol namespace: chebi_ontology def: "A 5-alkylresorcinol that is resorcinol which is substituted by a tricosyl group at position 5. It is found in wheat bran." [] subset: 3_STAR synonym: "1,3-dihydroxy-5-n-tricosylbenzene" RELATED [ChEBI] synonym: "1,3-dihydroxy-5-tricosylbenzene" RELATED [ChEBI] synonym: "5-n-tricosylresorcinol" RELATED [LIPID_MAPS] synonym: "5-tricosyl-1,3-benzenediol" RELATED [ChEBI] synonym: "5-tricosylbenzene-1,3-diol" EXACT IUPAC_NAME [IUPAC] synonym: "5-tricosylresorcinol" EXACT [HMDB] xref: CAS:70110-60-0 {source="ChemIDplus"} xref: FooDB:FDB017907 xref: HMDB:HMDB0038524 xref: LIPID_MAPS_instance:LMPK15030006 {source="LIPID MAPS"} xref: PMID:11140535 {source="Europe PMC"} xref: PMID:15241924 {source="Europe PMC"} xref: PMID:18998408 {source="Europe PMC"} xref: PMID:21658963 {source="Europe PMC"} xref: PMID:28208738 {source="Europe PMC"} xref: PMID:30795501 {source="Europe PMC"} xref: PMID:457611 {source="Europe PMC"} xref: PMID:7462162 {source="Europe PMC"} is_a: CHEBI:33570 ! benzenediols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H52O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h24-26,30-31H,2-23H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OHTBGMREZYLZQD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "432.733" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "432.39673" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=CC(=CC(=C1)CCCCCCCCCCCCCCCCCCCCCCC)O)O" xsd:string [Term] id: CHEBI:149610 name: (+)-catechin-3'-methyl ether namespace: chebi_ontology def: "A member of the class of catechins that is (+)-catechin in which the hydroxy group at position 3' has been replaced by a methoxy group. It is a metabolite of (+)-catechin, a major polyphenol found in several fruits and vegetables." [] subset: 3_STAR synonym: "(+)-3'-O-methylcatechin" RELATED [ChEBI] synonym: "(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol" RELATED [IUPAC] synonym: "(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC] synonym: "(2R-trans)-3,4-dihydro-2-(4-hydroxy-3-methoxyphenyl)-2H-1-benzopyran-3,5,7-triol" RELATED [ChEBI] synonym: "3'-O-methyl-(+)-catechin" RELATED [ChEBI] synonym: "3'-O-methylcatechin" RELATED [HMDB] synonym: "3'-O-methylcyanidanol" RELATED [ChEBI] xref: CAS:60383-97-3 {source="ChEBI"} xref: FooDB:FDB021479 xref: HMDB:HMDB0041507 xref: LIPID_MAPS_instance:LMPK12020142 {source="LIPID MAPS"} xref: PMID:10460201 {source="Europe PMC"} xref: PMID:14611196 {source="Europe PMC"} xref: PMID:17536823 {source="Europe PMC"} xref: PMID:18251504 {source="Europe PMC"} xref: PMID:25612442 {source="Europe PMC"} xref: PMID:3604252 {source="Europe PMC"} xref: PMID:6111433 {source="Europe PMC"} xref: PMID:6861797 {source="Europe PMC"} xref: PMID:7669281 {source="Europe PMC"} is_a: CHEBI:26195 ! polyphenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H16O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NJHJXXLBWQXMRO-XJKSGUPXSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "304.298" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "304.09469" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1([C@H]2OC3=C(C[C@@H]2O)C(=CC(=C3)O)O)=CC=C(C(=C1)OC)O" xsd:string [Term] id: CHEBI:150326 name: isomalt namespace: chebi_ontology alt_id: CHEBI:140428 def: "A diastereoisomeric mixture composed of 1-O-alpha-D-glucopyranosyl-D-mannitol dihydrate and 6-O-alpha-D-glucopyranosyl-D-glucitol in a 1:1 ratio. It is used in the food industry as a sugar substitute and in the pharmaceutical industry as a tabletting excipient." [] subset: 3_STAR synonym: "6-O-alpha-D-glucopyranosyl-D-glucitol mixed with 1-O-alpha-D-glucopyranosyl-D-mannitol" RELATED [ChemIDplus] synonym: "6-O-alpha-D-glucopyranosyl-D-glucitol--1-O-alpha-D-glucopyranosyl-D-mannitol--water (1/1/2)" EXACT IUPAC_NAME [IUPAC] synonym: "C* PharmIsoMaltidex" RELATED BRAND_NAME [ChEBI] synonym: "E 953" RELATED [ChEBI] synonym: "E953" RELATED [ChEBI] synonym: "GalenIQ" RELATED BRAND_NAME [ChEBI] synonym: "hydrogenated isomaltulose" RELATED [ChEBI] synonym: "IsoMaltidex" RELATED BRAND_NAME [ChemIDplus] synonym: "palatinit" RELATED [ChemIDplus] synonym: "palatinitol" RELATED [ChemIDplus] xref: AGR:IND605400803 {source="Europe PMC"} xref: AGR:IND605716066 {source="Europe PMC"} xref: AGR:IND607070168 {source="Europe PMC"} xref: AGR:IND607703806 {source="Europe PMC"} xref: CAS:64519-82-0 {source="ChemIDplus"} xref: Chemspider:2299218 xref: PMID:19327398 {source="Europe PMC"} xref: PMID:21426952 {source="Europe PMC"} xref: PMID:23225025 {source="Europe PMC"} xref: PMID:23827942 {source="Europe PMC"} xref: PMID:24300366 {source="Europe PMC"} xref: PMID:24996006 {source="Europe PMC"} xref: PMID:25671493 {source="Europe PMC"} xref: PMID:27059921 {source="Europe PMC"} xref: PMID:27321131 {source="Europe PMC"} xref: PMID:28024614 {source="Europe PMC"} xref: PMID:29341910 {source="Europe PMC"} xref: PMID:30267819 {source="Europe PMC"} xref: PMID:31678381 {source="Europe PMC"} xref: PMID:32619664 {source="Europe PMC"} xref: PMID:33011867 {source="Europe PMC"} xref: PMID:33851132 {source="Europe PMC"} xref: PMID:33895296 {source="Europe PMC"} xref: PMID:34925781 {source="Europe PMC"} xref: PMID:425707 {source="Europe PMC"} xref: Wikipedia:Isomalt is_a: CHEBI:26191 ! polyol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H24O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "344.313" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "344.13186" xsd:string [Term] id: CHEBI:15035 name: retinal namespace: chebi_ontology def: "An enal that consists of 3,7-dimethyl-9-nona-2,4,6,8-tetraenal (double bond geometry unspecified) carrying a 2,6,6-trimethylcyclohex-1-en-1-yl group at the 9-position." [] subset: 3_STAR synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC] synonym: "retinal" EXACT [UniProt] synonym: "retinal" RELATED [] xref: MetaCyc:Retinals xref: Reaxys:2055098 {source="Reaxys"} is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H28O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NCYCYZXNIZJOKI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.43572" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "284.21402" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C" xsd:string [Term] id: CHEBI:15138 name: sulfide(2-) namespace: chebi_ontology def: "A divalent inorganic anion obtained by removal of both protons from hydrogen sulfide." [] subset: 3_STAR synonym: "S(2-)" RELATED [IUPAC] synonym: "sulfanediide" EXACT IUPAC_NAME [IUPAC] synonym: "Sulfide" RELATED [ChemIDplus] synonym: "sulfide(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "sulfide(2−)" RELATED [] synonym: "sulphide" RELATED [ChEBI] xref: CAS:18496-25-8 {source="ChemIDplus"} xref: UM-BBD_compID:c0569 {source="UM-BBD"} is_a: CDNO:0000021 ! dietary sulfur property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/S/q-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UCKMPCXJQFINFW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "32.06600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.97317" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[S--]" xsd:string [Term] id: CHEBI:15354 name: choline namespace: chebi_ontology alt_id: CHEBI:13985 alt_id: CHEBI:23212 alt_id: CHEBI:3665 alt_id: CHEBI:41524 def: "A choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function." [] subset: 3_STAR synonym: "2-hydroxy-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC] synonym: "Bilineurine" RELATED [KEGG_COMPOUND] synonym: "Choline" EXACT [KEGG_COMPOUND] synonym: "choline" EXACT [UniProt] synonym: "CHOLINE ION" RELATED [PDBeChem] synonym: "N,N,N-trimethylethanol-ammonium" RELATED [ChEBI] synonym: "N-trimethylethanolamine" RELATED [ChEBI] synonym: "trimethylethanolamine" RELATED [ChEBI] xref: Beilstein:1736748 {source="Beilstein"} xref: CAS:62-49-7 {source="ChemIDplus"} xref: CAS:62-49-7 {source="KEGG COMPOUND"} xref: Drug_Central:3097 {source="DrugCentral"} xref: DrugBank:DB00122 xref: ECMDB:ECMDB00097 xref: Gmelin:324597 {source="Gmelin"} xref: HMDB:HMDB0000097 xref: KEGG:C00114 xref: KEGG:D07690 xref: KNApSAcK:C00007298 xref: MetaCyc:CHOLINE xref: PDBeChem:CHT xref: PMID:10930630 {source="Europe PMC"} xref: PMID:12826235 {source="Europe PMC"} xref: PMID:12946691 {source="Europe PMC"} xref: PMID:14972364 {source="Europe PMC"} xref: PMID:16210714 {source="Europe PMC"} xref: PMID:17087106 {source="Europe PMC"} xref: PMID:17283071 {source="Europe PMC"} xref: PMID:17344490 {source="Europe PMC"} xref: PMID:18204095 {source="Europe PMC"} xref: PMID:18230680 {source="Europe PMC"} xref: PMID:18786517 {source="Europe PMC"} xref: PMID:18786520 {source="Europe PMC"} xref: PMID:19246089 {source="Europe PMC"} xref: PMID:20038853 {source="Europe PMC"} xref: PMID:20446114 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:22961562 {source="Europe PMC"} xref: PMID:23095202 {source="Europe PMC"} xref: PMID:23616508 {source="Europe PMC"} xref: PMID:23637565 {source="Europe PMC"} xref: PMID:23733158 {source="Europe PMC"} xref: PMID:6420466 {source="Europe PMC"} xref: PMID:7590654 {source="Europe PMC"} xref: PMID:9517478 {source="Europe PMC"} xref: Reaxys:1736748 {source="Reaxys"} xref: Wikipedia:Choline xref: YMDB:YMDB00227 is_a: CHEBI:72544 ! flavonoids property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H14NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OEYIOHPDSNJKLS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "104.17080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "104.10699" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCO" xsd:string [Term] id: CHEBI:15356 name: cysteine namespace: chebi_ontology alt_id: CHEBI:14061 alt_id: CHEBI:23508 alt_id: CHEBI:4050 def: "A sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3." [] subset: 3_STAR synonym: "2-amino-3-mercaptopropanoic acid" RELATED [JCBN] synonym: "2-Amino-3-mercaptopropionic acid" RELATED [KEGG_COMPOUND] synonym: "2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC] synonym: "C" RELATED [ChEBI] synonym: "cisteina" RELATED [ChEBI] synonym: "Cys" RELATED [ChEBI] synonym: "Cystein" RELATED [ChEBI] synonym: "Cysteine" EXACT [KEGG_COMPOUND] synonym: "cysteine" EXACT IUPAC_NAME [IUPAC] synonym: "cysteine" EXACT [ChEBI] synonym: "Hcys" RELATED [IUPAC] synonym: "Zystein" RELATED [ChEBI] xref: Beilstein:1721406 {source="Beilstein"} xref: CAS:3374-22-9 {source="ChemIDplus"} xref: CAS:3374-22-9 {source="NIST Chemistry WebBook"} xref: CAS:3374-22-9 {source="KEGG COMPOUND"} xref: Gmelin:2933 {source="Gmelin"} xref: KEGG:C00736 xref: KNApSAcK:C00001351 xref: KNApSAcK:C00007323 xref: PMID:17439666 {source="Europe PMC"} xref: PMID:25181601 {source="Europe PMC"} xref: Reaxys:1721406 {source="Reaxys"} xref: Wikipedia:Cysteine is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUJNEKJLAYXESH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "121.15922" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "121.01975" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CS)C(O)=O" xsd:string [Term] id: CHEBI:15366 name: acetic acid namespace: chebi_ontology alt_id: CHEBI:22169 alt_id: CHEBI:2387 alt_id: CHEBI:40486 def: "A simple monocarboxylic acid containing two carbons." [] subset: 3_STAR synonym: "ACETIC ACID" EXACT [PDBeChem] synonym: "Acetic acid" EXACT [KEGG_COMPOUND] synonym: "acetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "acide acetique" RELATED [ChemIDplus] synonym: "AcOH" RELATED [ChEBI] synonym: "CH3-COOH" RELATED [IUPAC] synonym: "CH3CO2H" RELATED [ChEBI] synonym: "E 260" RELATED [ChEBI] synonym: "E-260" RELATED [ChEBI] synonym: "E260" RELATED [ChEBI] synonym: "Essigsaeure" RELATED [ChEBI] synonym: "Ethanoic acid" RELATED [KEGG_COMPOUND] synonym: "ethoic acid" RELATED [ChEBI] synonym: "Ethylic acid" RELATED [ChemIDplus] synonym: "HOAc" RELATED [ChEBI] synonym: "INS No. 260" RELATED [ChEBI] synonym: "MeCO2H" RELATED [ChEBI] synonym: "MeCOOH" RELATED [ChEBI] synonym: "Methanecarboxylic acid" RELATED [ChemIDplus] xref: Beilstein:506007 {source="Beilstein"} xref: CAS:64-19-7 {source="ChemIDplus"} xref: CAS:64-19-7 {source="NIST Chemistry WebBook"} xref: CAS:64-19-7 {source="KEGG COMPOUND"} xref: Drug_Central:4211 {source="DrugCentral"} xref: Gmelin:1380 {source="Gmelin"} xref: HMDB:HMDB0000042 xref: KEGG:C00033 xref: KEGG:D00010 xref: KNApSAcK:C00001176 xref: LIPID_MAPS_instance:LMFA01010002 {source="LIPID MAPS"} xref: MetaCyc:ACET xref: PDBeChem:ACT xref: PDBeChem:ACY xref: PMID:12005138 {source="Europe PMC"} xref: PMID:15107950 {source="Europe PMC"} xref: PMID:16630552 {source="Europe PMC"} xref: PMID:16774200 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:19416101 {source="Europe PMC"} xref: PMID:19469536 {source="Europe PMC"} xref: PMID:22153255 {source="Europe PMC"} xref: PMID:22173419 {source="Europe PMC"} xref: PPDB:1333 xref: Reaxys:506007 {source="Reaxys"} xref: Wikipedia:Acetic_acid is_a: CHEBI:64709 ! organic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QTBSBXVTEAMEQO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.05200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.02113" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(O)=O" xsd:string [Term] id: CHEBI:15377 name: water namespace: chebi_ontology alt_id: CHEBI:10743 alt_id: CHEBI:13352 alt_id: CHEBI:27313 alt_id: CHEBI:42043 alt_id: CHEBI:42857 alt_id: CHEBI:43228 alt_id: CHEBI:44292 alt_id: CHEBI:44701 alt_id: CHEBI:44819 alt_id: CHEBI:5585 def: "An oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms" [] subset: 3_STAR synonym: "[OH2]" RELATED [IUPAC] synonym: "acqua" RELATED [ChEBI] synonym: "agua" RELATED [ChEBI] synonym: "aqua" RELATED [ChEBI] synonym: "BOUND WATER" RELATED [PDBeChem] synonym: "dihydridooxygen" RELATED [IUPAC] synonym: "dihydrogen oxide" RELATED [IUPAC] synonym: "eau" RELATED [ChEBI] synonym: "H2O" RELATED [KEGG_COMPOUND] synonym: "H2O" RELATED [UniProt] synonym: "HOH" RELATED [ChEBI] synonym: "hydrogen hydroxide" RELATED [ChEBI] synonym: "oxidane" EXACT IUPAC_NAME [IUPAC] synonym: "Wasser" RELATED [ChEBI] synonym: "WATER" EXACT [PDBeChem] synonym: "Water" EXACT [KEGG_COMPOUND] synonym: "water" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3587155 {source="Beilstein"} xref: CAS:7732-18-5 {source="NIST Chemistry WebBook"} xref: CAS:7732-18-5 {source="ChemIDplus"} xref: CAS:7732-18-5 {source="KEGG COMPOUND"} xref: Gmelin:117 {source="Gmelin"} xref: HMDB:HMDB0002111 xref: KEGG:C00001 xref: KEGG:D00001 xref: MetaCyc:WATER xref: MolBase:1 xref: PDBeChem:HOH xref: Reaxys:3587155 {source="Reaxys"} xref: Wikipedia:Water is_a: CDNO:0000001 ! dietary chemical component property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O/h1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XLYOFNOQVPJJNP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "18.01530" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "18.01056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]O[H]" xsd:string [Term] id: CHEBI:15396 name: (R)-camphor namespace: chebi_ontology alt_id: CHEBI:10758 alt_id: CHEBI:16 alt_id: CHEBI:18442 alt_id: CHEBI:41334 def: "The (R)- enantiomer of camphor." [] subset: 3_STAR synonym: "(+)-bornan-2-one" RELATED [ChemIDplus] synonym: "(+)-Camphor" RELATED [KEGG_COMPOUND] synonym: "(1R)-(+)-camphor" RELATED [NIST_Chemistry_WebBook] synonym: "(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "(1R,4R)-camphor" RELATED [UniProt] synonym: "(R)-(+)-camphor" RELATED [ChemIDplus] synonym: "(R)-camphor" EXACT [ChemIDplus] synonym: "(R)-camphor" RELATED [] synonym: "CAMPHOR" RELATED [PDBeChem] synonym: "Camphor(D)" RELATED [NIST_Chemistry_WebBook] synonym: "D-Camphor" RELATED [KEGG_COMPOUND] xref: Beilstein:2042745 {source="Beilstein"} xref: CAS:464-49-3 {source="ChemIDplus"} xref: CAS:464-49-3 {source="NIST Chemistry WebBook"} xref: CAS:464-49-3 {source="KEGG COMPOUND"} xref: CAS:76-22-2 {source="KEGG COMPOUND"} xref: Gmelin:83276 {source="Gmelin"} xref: HMDB:HMDB0059838 xref: KEGG:C00808 xref: KEGG:D06392 xref: KNApSAcK:C00000819 xref: MetaCyc:CPD-862 xref: PDBeChem:CAM xref: PMID:12231778 {source="Europe PMC"} xref: PMID:24288289 {source="Europe PMC"} xref: Reaxys:2042745 {source="Reaxys"} xref: UM-BBD_compID:c0407 {source="UM-BBD"} is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DSSYKIVIOFKYAU-XCBNKYQSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.23344" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.12012" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2" xsd:string [Term] id: CHEBI:15398 name: (+)-exo-5-hydroxycamphor namespace: chebi_ontology alt_id: CHEBI:10762 alt_id: CHEBI:18448 alt_id: CHEBI:41399 alt_id: CHEBI:57 subset: 3_STAR synonym: "(+)-exo-5-Hydroxycamphor" EXACT [KEGG_COMPOUND] synonym: "(1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "(1R,4R,5R)-5-hydroxycamphor" RELATED [UniProt] synonym: "5-EXO-HYDROXYCAMPHOR" RELATED [PDBeChem] xref: Beilstein:2044882 {source="Beilstein"} xref: DrugBank:DB02817 xref: KEGG:C03448 xref: LIPID_MAPS_instance:LMPR0102120010 {source="LIPID MAPS"} xref: PDBeChem:CAH xref: UM-BBD_compID:c0408 {source="UM-BBD"} is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DJQYBVLXBVJHMU-PJKMHFRUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.23284" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.11503" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CC(=O)[C@](C)(C[C@H]1O)C2(C)C" xsd:string [Term] id: CHEBI:15399 name: (+)-carvone namespace: chebi_ontology alt_id: CHEBI:10759 alt_id: CHEBI:5 def: "A carvone having (S) configuration." [] subset: 3_STAR synonym: "(+)-(4S)-carvone" RELATED [ChEBI] synonym: "(+)-(S)-Carvone" RELATED [KEGG_COMPOUND] synonym: "(+)-Carvone" EXACT [KEGG_COMPOUND] synonym: "(4S)-p-mentha-1(6),8-dien-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "(5S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChemIDplus] synonym: "(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-(+)-carvone" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-(+)-p-mentha-6,8-dien-2-one" RELATED [ChemIDplus] synonym: "(S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChemIDplus] synonym: "(S)-2-methyl-5-(1-methylvinyl)cyclohex-2-en-1-one" RELATED [ChemIDplus] synonym: "(S)-5-isopropenyl-2-methylcyclohex-2-en-1-one" RELATED [ChEBI] synonym: "(S)-carvone" RELATED [UniProt] synonym: "Carvol" RELATED [KEGG_COMPOUND] synonym: "Carvone" RELATED [KEGG_COMPOUND] synonym: "d-(+)-carvone" RELATED [NIST_Chemistry_WebBook] synonym: "d-carvone" RELATED [ChemIDplus] xref: Beilstein:2042970 {source="Beilstein"} xref: Beilstein:3588498 {source="Beilstein"} xref: Beilstein:6767373 {source="Beilstein"} xref: CAS:2244-16-8 {source="ChemIDplus"} xref: CAS:2244-16-8 {source="NIST Chemistry WebBook"} xref: CAS:2244-16-8 {source="KEGG COMPOUND"} xref: Gmelin:637294 {source="Gmelin"} xref: KEGG:C11383 xref: KNApSAcK:C00010891 xref: PMID:11380545 {source="Europe PMC"} xref: Reaxys:2042970 {source="Reaxys"} is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H14O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ULDHMXUKGWMISQ-VIFPVBQESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.21756" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.10447" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=C)[C@H]1CC=C(C)C(=O)C1" xsd:string [Term] id: CHEBI:15420 name: perillyl alcohol namespace: chebi_ontology alt_id: CHEBI:14772 alt_id: CHEBI:18496 alt_id: CHEBI:8022 def: "A limonene monoterpenoid consists of a cyclohexene ring substituted by a hydroxymethyl and a prop-1-en-2-yl group at positions 1 and 4 respectively. It is a constituent of a variety of essential oils including lavender." [] subset: 3_STAR synonym: "1-Hydroxymethyl-4-isopropenyl-1-cyclohexene" RELATED [ChemIDplus] synonym: "1-perillalcohol" RELATED [NIST_Chemistry_WebBook] synonym: "4-(1-Methylethenyl)-1-cyclohexene-1-methanol" RELATED [ChemIDplus] synonym: "4-Isopropenyl-1-cyclohexene carbinol" RELATED [ChemIDplus] synonym: "4-Isopropenylcyclohex-1-en-1-ylmethanol" RELATED [ChemIDplus] synonym: "[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol" EXACT IUPAC_NAME [IUPAC] synonym: "dihydrocuminyl alcoholn" RELATED [NIST_Chemistry_WebBook] synonym: "Isocarveol" RELATED [ChemIDplus] synonym: "p-Mentha-1,8-dien-7-ol" RELATED [ChemIDplus] synonym: "Perilla alcohol" RELATED [ChemIDplus] synonym: "Perillol" RELATED [ChemIDplus] synonym: "perillyl alcohol" EXACT [UniProt] synonym: "perillyl alcohol" RELATED [] xref: CAS:536-59-4 {source="ChemIDplus"} xref: CAS:536-59-4 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0003634 xref: MetaCyc:Perillyl-Alcohols xref: PMID:10379660 {source="Europe PMC"} xref: PMID:11840288 {source="Europe PMC"} xref: PMID:15210838 {source="Europe PMC"} xref: PMID:23727191 {source="Europe PMC"} xref: Reaxys:2044612 {source="Reaxys"} is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NDTYTMIUWGWIMO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.23344" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.12012" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=C)C1CCC(CO)=CC1" xsd:string [Term] id: CHEBI:15428 name: glycine namespace: chebi_ontology alt_id: CHEBI:10792 alt_id: CHEBI:14344 alt_id: CHEBI:24368 alt_id: CHEBI:42964 alt_id: CHEBI:5460 def: "The simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain." [] subset: 3_STAR synonym: "Aminoacetic acid" RELATED [KEGG_COMPOUND] synonym: "aminoacetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Aminoessigsaeure" RELATED [ChEBI] synonym: "aminoethanoic acid" RELATED [ChEBI] synonym: "aminoethanoic acid" RELATED [JCBN] synonym: "G" RELATED [ChEBI] synonym: "Gly" RELATED [KEGG_COMPOUND] synonym: "Glycin" RELATED [ChemIDplus] synonym: "GLYCINE" EXACT [PDBeChem] synonym: "Glycine" EXACT [KEGG_COMPOUND] synonym: "glycine" EXACT IUPAC_NAME [IUPAC] synonym: "Glycocoll" RELATED [ChemIDplus] synonym: "Glykokoll" RELATED [ChEBI] synonym: "Glyzin" RELATED [ChEBI] synonym: "H2N-CH2-COOH" RELATED [IUPAC] synonym: "Hgly" RELATED [IUPAC] synonym: "Leimzucker" RELATED [ChemIDplus] xref: Beilstein:635782 {source="Beilstein"} xref: CAS:56-40-6 {source="NIST Chemistry WebBook"} xref: CAS:56-40-6 {source="ChemIDplus"} xref: CAS:56-40-6 {source="KEGG COMPOUND"} xref: Drug_Central:1319 {source="DrugCentral"} xref: DrugBank:DB00145 xref: ECMDB:ECMDB00123 xref: Gmelin:1808 {source="Gmelin"} xref: HMDB:HMDB0000123 xref: KEGG:C00037 xref: KEGG:D00011 xref: KNApSAcK:C00001361 xref: MetaCyc:GLY xref: PDBeChem:GLY xref: PMID:10930630 {source="Europe PMC"} xref: PMID:11019925 {source="Europe PMC"} xref: PMID:11174716 {source="Europe PMC"} xref: PMID:11542461 {source="Europe PMC"} xref: PMID:11806864 {source="Europe PMC"} xref: PMID:12631515 {source="Europe PMC"} xref: PMID:12754315 {source="Europe PMC"} xref: PMID:12770151 {source="Europe PMC"} xref: PMID:12921899 {source="Europe PMC"} xref: PMID:15331688 {source="Europe PMC"} xref: PMID:15388434 {source="Europe PMC"} xref: PMID:15710237 {source="Europe PMC"} xref: PMID:16105183 {source="Europe PMC"} xref: PMID:16151895 {source="Europe PMC"} xref: PMID:16214212 {source="Europe PMC"} xref: PMID:16417482 {source="Europe PMC"} xref: PMID:16444815 {source="Europe PMC"} xref: PMID:16664855 {source="Europe PMC"} xref: PMID:16901953 {source="Europe PMC"} xref: PMID:16918424 {source="Europe PMC"} xref: PMID:16986325 {source="Europe PMC"} xref: PMID:16998855 {source="Europe PMC"} xref: PMID:17154252 {source="Europe PMC"} xref: PMID:17383967 {source="Europe PMC"} xref: PMID:17582620 {source="Europe PMC"} xref: PMID:17970719 {source="Europe PMC"} xref: PMID:18079355 {source="Europe PMC"} xref: PMID:18396796 {source="Europe PMC"} xref: PMID:18440992 {source="Europe PMC"} xref: PMID:18593588 {source="Europe PMC"} xref: PMID:18816054 {source="Europe PMC"} xref: PMID:18840508 {source="Europe PMC"} xref: PMID:19028609 {source="Europe PMC"} xref: PMID:19120667 {source="Europe PMC"} xref: PMID:19449910 {source="Europe PMC"} xref: PMID:19526731 {source="Europe PMC"} xref: PMID:19544666 {source="Europe PMC"} xref: PMID:19738917 {source="Europe PMC"} xref: PMID:19916621 {source="Europe PMC"} xref: PMID:19924257 {source="Europe PMC"} xref: PMID:21751272 {source="Europe PMC"} xref: PMID:22044190 {source="Europe PMC"} xref: PMID:22079563 {source="Europe PMC"} xref: PMID:22234938 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: PMID:22293292 {source="Europe PMC"} xref: PMID:22401276 {source="Europe PMC"} xref: PMID:22434786 {source="Europe PMC"} xref: Reaxys:635782 {source="Reaxys"} xref: Wikipedia:Glycine xref: YMDB:YMDB00016 is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H5NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DHMQDGOQFOQNFH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "75.06664" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "75.03203" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCC(O)=O" xsd:string [Term] id: CHEBI:15443 name: inulin namespace: chebi_ontology alt_id: CHEBI:10799 alt_id: CHEBI:10845 alt_id: CHEBI:169 alt_id: CHEBI:18519 alt_id: CHEBI:24854 subset: 3_STAR synonym: "(1,2-beta-D-Fructosyl)n" RELATED [KEGG_COMPOUND] synonym: "(1,2-beta-D-fructosyl)n" RELATED [IUBMB] synonym: "(2,1-beta-D-Fructosyl)n" RELATED [KEGG_COMPOUND] synonym: "(2,1-beta-D-fructosyl)n" RELATED [IUBMB] synonym: "(2->1)-beta-D-fructofuranan" EXACT IUPAC_NAME [IUPAC] synonym: "Inulin" EXACT [KEGG_COMPOUND] xref: CAS:9005-80-5 {source="KEGG COMPOUND"} xref: CAS:9005-80-5 {source="ChemIDplus"} xref: DrugBank:DB00638 xref: KEGG:C03323 xref: KEGG:D00171 xref: KEGG:G10497 is_a: CHEBI:28796 ! fructan property_value: http://purl.obolibrary.org/obo/chebi/formula "(C12H20O11)n" xsd:string [Term] id: CHEBI:15600 name: (+)-catechin namespace: chebi_ontology alt_id: CHEBI:10862 alt_id: CHEBI:18 alt_id: CHEBI:18443 def: "The (+)-enantiomer of catechin and a polyphenolic antioxidant plant metabolite." [] subset: 3_STAR synonym: "(+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol" RELATED [ChemIDplus] synonym: "(+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol" RELATED [ChemIDplus] synonym: "(+)-Catechin" EXACT [KEGG_COMPOUND] synonym: "(+)-Catechol" RELATED [ChemIDplus] synonym: "(+)-Cyanidan-3-ol" RELATED [ChemIDplus] synonym: "(2R,3S)-(+)-Catechin" RELATED [KEGG_COMPOUND] synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC] synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol" RELATED [ChEBI] synonym: "(2R,3S)-Catechin" RELATED [KEGG_COMPOUND] synonym: "(2R,3S)-catechin" RELATED [UniProt] synonym: "(2R-trans)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol" RELATED [KEGG_COMPOUND] synonym: "catechuic acid" RELATED [ChEBI] synonym: "Cianidanol" RELATED [KEGG_COMPOUND] synonym: "Cyanidanol" RELATED [KEGG_COMPOUND] synonym: "D-Catechin" RELATED [KEGG_COMPOUND] xref: CAS:154-23-4 {source="ChemIDplus"} xref: CAS:154-23-4 {source="KEGG COMPOUND"} xref: Drug_Central:629 {source="DrugCentral"} xref: HMDB:HMDB0002780 xref: KEGG:C06562 xref: KNApSAcK:C00000947 xref: LIPID_MAPS_instance:LMPK12020001 {source="LIPID MAPS"} xref: MetaCyc:CPD-1961 xref: PDBeChem:KXN xref: PMID:10617953 {source="Europe PMC"} xref: PMID:11196148 {source="Europe PMC"} xref: PMID:1502708 {source="Europe PMC"} xref: PMID:8224433 {source="Europe PMC"} xref: PMID:9438556 {source="Europe PMC"} xref: Reaxys:92761 {source="Reaxys"} xref: Wikipedia:Catechin is_a: CHEBI:23053 ! catechin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H14O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PFTAWBLQPZVEMU-DZGCQCFKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "290.26810" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "290.07904" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:15640 name: 5-formyltetrahydrofolic acid namespace: chebi_ontology alt_id: CHEBI:12127 alt_id: CHEBI:18607 alt_id: CHEBI:2057 def: "A formyltetrahydrofolic acid in which the formyl group is located at position 5." [] subset: 3_STAR synonym: "(5-formyl-5,6,7,8-tetrahydropteroyl)glutamate" RELATED [ChEBI] synonym: "10-Formyl-7,8-dihydrofolic acid" RELATED [ChemIDplus] synonym: "5-Formyl-5,6,7,8-tetrahydrofolic acid" RELATED [ChemIDplus] synonym: "5-Formyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid" RELATED [ChemIDplus] synonym: "5-Formyltetrahydrofolate" RELATED [KEGG_COMPOUND] synonym: "Acide folinique" RELATED [ChemIDplus] synonym: "folinate" RELATED [ChEBI] synonym: "Folinic acid" RELATED [KEGG_COMPOUND] synonym: "L(-)-5-Formyl-5,6,7,8-tetrahydrofolic acid" RELATED [KEGG_COMPOUND] synonym: "Leucovorin" RELATED [KEGG_COMPOUND] synonym: "Leucovorinum" RELATED [ChemIDplus] synonym: "N-(5-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI] synonym: "N-[4-({[2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC] synonym: "N5-Formyl-5,6,7,8-tetrahydrofolic acid" RELATED [ChemIDplus] synonym: "N5-Formyltetrahydrofolic acid" RELATED [ChemIDplus] xref: CAS:58-05-9 {source="ChemIDplus"} xref: CAS:58-05-9 {source="KEGG COMPOUND"} xref: Drug_Central:1232 {source="DrugCentral"} xref: DrugBank:DB03256 xref: KEGG:C03479 xref: KEGG:D07986 xref: LINCS:LSM-5146 xref: Reaxys:101688 {source="Reaxys"} xref: Wikipedia:Folinic_acid is_a: CHEBI:27470 ! folic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H23N7O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VVIAGPKUTFNRDU-ABLWVSNPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "473.43930" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "473.16590" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)N1C(CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12" xsd:string [Term] id: CHEBI:15649 name: 3,6,9-trihydroxypterocarpan namespace: chebi_ontology alt_id: CHEBI:10935 alt_id: CHEBI:18600 alt_id: CHEBI:260 alt_id: CHEBI:78027 def: "A member of the class of pterocarpans carrying three hydroxy substituents at positions 3, 6a and 9." [] subset: 3_STAR synonym: "(-)-Glycinol" RELATED [KEGG_COMPOUND] synonym: "(6alphaS,11alphaS)-3,6alpha,9-trihydroxypterocarpan" RELATED [HMDB] synonym: "(6aS,11aS)-3,6a,9-Trihydroxypterocarpan" RELATED [KEGG_COMPOUND] synonym: "(6aS,11aS)-3,6a,9-trihydroxypterocarpan" RELATED [UniProt] synonym: "(6aS,11aS)-6a,11a-dihydro-6H-benzo[4,5]furo[3,2-c]chromene-3,6a,9-triol" EXACT IUPAC_NAME [IUPAC] synonym: "(6aS-cis)-6H-Benzofuro(3,2-c)(1)benzopyran-3,6a,9(11aH)-triol" RELATED [ChemIDplus] synonym: "3,6,9-Trihydroxypterocarpan" EXACT [KEGG_COMPOUND] synonym: "6H-Benzofuro[3,2-c][1]benzopyran-3,6a,9(11aH)-triol" RELATED [HMDB] synonym: "Glycinol" RELATED [HMDB] xref: CAS:69393-95-9 {source="ChemIDplus"} xref: CAS:69393-95-9 {source="KEGG COMPOUND"} xref: HMDB:HMDB0034105 xref: KEGG:C01263 xref: KNApSAcK:C00002532 xref: LIPID_MAPS_instance:LMPK12070128 {source="LIPID MAPS"} xref: MetaCyc:6AS11AS-36A9-TRIHYDROXYPTEROCARPAN xref: PMID:16250441 {source="Europe PMC"} xref: PMID:16661917 {source="Europe PMC"} xref: PMID:16663042 {source="Europe PMC"} xref: PMID:19116342 {source="Europe PMC"} xref: PMID:19943626 {source="Europe PMC"} xref: PMID:21667928 {source="Europe PMC"} xref: Reaxys:1259301 {source="Reaxys"} is_a: CHEBI:47916 ! flavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QMXOFBXZEKTJIK-LSDHHAIUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "272.25280" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "272.06847" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc2c(O[C@H]3c4ccc(O)cc4OC[C@@]23O)c1" xsd:string [Term] id: CHEBI:15712 name: 2,3-dihydrobiochanin A namespace: chebi_ontology alt_id: CHEBI:14143 alt_id: CHEBI:23731 alt_id: CHEBI:4554 def: "A hydroxyisoflavanone that is the 2,3-dihydro derivative of biochanin A." [] subset: 3_STAR synonym: "2,3-Dihydrobiochanin A" EXACT [KEGG_COMPOUND] synonym: "2,3-dihydrobiochanin A" EXACT [IUBMB] synonym: "2,3-dihydrobiochanin A" EXACT [UniProt] synonym: "2,3-dihydrobiochanin A" RELATED [] synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "Dihydrobiochanin A" RELATED [KEGG_COMPOUND] xref: CAS:83920-62-1 {source="KEGG COMPOUND"} xref: KEGG:C02675 xref: KNApSAcK:C00009553 xref: PMID:1477911 {source="Europe PMC"} xref: PMID:16462085 {source="Europe PMC"} xref: PMID:17442349 {source="Europe PMC"} xref: PMID:21345747 {source="Europe PMC"} xref: PMID:23030687 {source="Europe PMC"} xref: PMID:7623042 {source="Europe PMC"} xref: Reaxys:1260381 {source="Reaxys"} is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H14O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XPZQBSCTDLGDBP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "286.27936" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.08412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1)C1COc2cc(O)cc(O)c2C1=O" xsd:string [Term] id: CHEBI:15741 name: succinic acid namespace: chebi_ontology alt_id: CHEBI:22943 alt_id: CHEBI:26807 alt_id: CHEBI:45639 alt_id: CHEBI:9304 def: "An alpha,omega-dicarboxylic acid resulting from the formal oxidation of each of the terminal methyl groups of butane to the corresponding carboxy group. It is an intermediate metabolite in the citric acid cycle." [] subset: 3_STAR synonym: "1,2-ethanedicarboxylic acid" RELATED [ChemIDplus] synonym: "acide butanedioique" RELATED [ChEBI] synonym: "acide succinique" RELATED [ChEBI] synonym: "acidum succinicum" RELATED [ChemIDplus] synonym: "amber acid" RELATED [NIST_Chemistry_WebBook] synonym: "asuccin" RELATED [NIST_Chemistry_WebBook] synonym: "Bernsteinsaeure" RELATED [ChEBI] synonym: "Butandisaeure" RELATED [ChemIDplus] synonym: "butanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Butanedionic acid" RELATED [KEGG_COMPOUND] synonym: "Dihydrofumaric acid" RELATED [HMDB] synonym: "E363" RELATED [ChEBI] synonym: "Ethylenesuccinic acid" RELATED [KEGG_COMPOUND] synonym: "HOOC-CH2-CH2-COOH" RELATED [IUPAC] synonym: "spirit of amber" RELATED [ChEBI] synonym: "SUCCINIC ACID" EXACT [PDBeChem] synonym: "Succinic acid" EXACT [KEGG_COMPOUND] synonym: "succinic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1754069 {source="Beilstein"} xref: CAS:110-15-6 {source="NIST Chemistry WebBook"} xref: CAS:110-15-6 {source="KEGG COMPOUND"} xref: CAS:110-15-6 {source="ChemIDplus"} xref: Drug_Central:2487 {source="DrugCentral"} xref: DrugBank:DB00139 xref: ECMDB:ECMDB00254 xref: Gmelin:2785 {source="Gmelin"} xref: HMDB:HMDB0000254 xref: KEGG:C00042 xref: KNApSAcK:C00001205 xref: LIPID_MAPS_instance:LMFA01170043 {source="LIPID MAPS"} xref: MetaCyc:SUC xref: PDBeChem:SIN xref: PMID:17439666 {source="Europe PMC"} xref: Reaxys:1754069 {source="Reaxys"} xref: Wikipedia:Succinic_acid xref: YMDB:YMDB00338 is_a: CHEBI:64709 ! organic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDYFGRWQOYBRFD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "118.08800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "118.02661" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CCC(O)=O" xsd:string [Term] id: CHEBI:15756 name: hexadecanoic acid namespace: chebi_ontology alt_id: CHEBI:14730 alt_id: CHEBI:233028 alt_id: CHEBI:24540 alt_id: CHEBI:24541 alt_id: CHEBI:24542 alt_id: CHEBI:24550 alt_id: CHEBI:29889 alt_id: CHEBI:35978 alt_id: CHEBI:44952 def: "A straight-chain, sixteen-carbon, saturated long-chain fatty acid." [] subset: 3_STAR synonym: "1-hexyldecanoic acid" RELATED [HMDB] synonym: "1-Pentadecanecarboxylic acid" RELATED [ChemIDplus] synonym: "16:00" RELATED [ChEBI] synonym: "C16" RELATED [ChEBI] synonym: "C16 fatty acid" RELATED [HMDB] synonym: "C16:0" RELATED [LIPID_MAPS] synonym: "cetylic acid" RELATED [KEGG_COMPOUND] synonym: "CH3-[CH2]14-COOH" RELATED [IUPAC] synonym: "FA 16:0" RELATED [ChEBI] synonym: "Hexadecanoate" RELATED [KEGG_COMPOUND] synonym: "hexadecanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "hexadecoic acid" RELATED [ChEBI] synonym: "Hexadecylic acid" RELATED [HMDB] synonym: "Hexadecylic acid" RELATED [KEGG_COMPOUND] synonym: "Hexaectylic acid" RELATED [HMDB] synonym: "n-hexadecanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-hexadecoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Palmitate" RELATED [KEGG_COMPOUND] synonym: "PALMITIC ACID" RELATED [PDBeChem] synonym: "Palmitic acid" RELATED [KEGG_COMPOUND] synonym: "palmitic acid" RELATED [] synonym: "palmitic acid" RELATED [ChEBI] synonym: "Palmitinic acid" RELATED [HMDB] synonym: "Palmitinsaeure" RELATED [ChEBI] synonym: "Pentadecanecarboxylic acid" RELATED [ChemIDplus] xref: Beilstein:607489 {source="Beilstein"} xref: CAS:57-10-3 {source="NIST Chemistry WebBook"} xref: CAS:57-10-3 {source="ChemIDplus"} xref: CAS:57-10-3 {source="KEGG COMPOUND"} xref: DrugBank:DB03796 xref: Gmelin:190200 {source="Gmelin"} xref: HMDB:HMDB0000220 xref: KEGG:C00249 xref: KEGG:D05341 xref: KNApSAcK:C00001233 xref: KNApSAcK:C00030479 xref: LIPID_MAPS_instance:LMFA01010001 {source="LIPID MAPS"} xref: MetaCyc:PALMITATE xref: PDBeChem:PLM xref: PMID:12492626 {source="Europe PMC"} xref: PMID:15357969 {source="ChEMBL"} xref: PMID:1589452 {source="Europe PMC"} xref: PMID:16509590 {source="ChEMBL"} xref: PMID:16884313 {source="ChEMBL"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17502136 {source="ChEMBL"} xref: PMID:20001317 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: PMID:25584012 {source="Europe PMC"} xref: PMID:28600633 {source="Europe PMC"} xref: PPDB:1336 xref: Reaxys:607489 {source="Reaxys"} xref: Wikipedia:Palmitic_acid is_a: CHEBI:26607 ! saturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H32O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IPCSVZSSVZVIGE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "256.42410" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "256.24023" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:15760 name: tyramine namespace: chebi_ontology alt_id: CHEBI:15276 alt_id: CHEBI:27174 alt_id: CHEBI:9799 def: "A primary amino compound obtained by formal decarboxylation of the amino acid tyrosine." [] subset: 3_STAR synonym: "2-(p-Hydroxyphenyl)ethylamine" RELATED [KEGG_COMPOUND] synonym: "4-(2-aminoethyl)phenol" EXACT IUPAC_NAME [IUPAC] synonym: "4-Hydroxy-beta-phenylethylamine" RELATED [HMDB] synonym: "4-hydroxyphenethylamine" RELATED [ChEBI] synonym: "4-Hydroxyphenylethylamine" RELATED [HMDB] synonym: "beta-(4-Hydroxyphenyl)ethylamine" RELATED [HMDB] synonym: "p-(2-Aminoethyl)phenol" RELATED [HMDB] synonym: "p-(2-aminoethyl)phenol" RELATED [ChEBI] synonym: "p-hydroxyphenethylamine" RELATED [HMDB] synonym: "p-hydroxyphenylethylamine" RELATED [HMDB] synonym: "p-tyramine" RELATED [HMDB] synonym: "Tyramin" RELATED [ChemIDplus] synonym: "Tyramine" EXACT [KEGG_COMPOUND] xref: Beilstein:1099914 {source="ChemIDplus"} xref: CAS:51-67-2 {source="ChemIDplus"} xref: CAS:51-67-2 {source="NIST Chemistry WebBook"} xref: CAS:51-67-2 {source="KEGG COMPOUND"} xref: Drug_Central:2784 {source="DrugCentral"} xref: Gmelin:82946 {source="Gmelin"} xref: HMDB:HMDB0000306 xref: KEGG:C00483 xref: KNApSAcK:C00001435 xref: LINCS:LSM-19016 xref: MetaCyc:TYRAMINE xref: PDBeChem:AEF xref: PMID:11361052 {source="Europe PMC"} xref: PMID:11919655 {source="Europe PMC"} xref: PMID:12183041 {source="Europe PMC"} xref: PMID:12707242 {source="Europe PMC"} xref: PMID:12811595 {source="Europe PMC"} xref: PMID:15000446 {source="Europe PMC"} xref: PMID:15848803 {source="Europe PMC"} xref: PMID:15932098 {source="Europe PMC"} xref: PMID:18422653 {source="Europe PMC"} xref: PMID:18970430 {source="Europe PMC"} xref: PMID:19137318 {source="Europe PMC"} xref: PMID:19189084 {source="Europe PMC"} xref: PMID:21570963 {source="Europe PMC"} xref: PMID:21628600 {source="Europe PMC"} xref: PMID:21651557 {source="Europe PMC"} xref: PMID:21679153 {source="Europe PMC"} xref: PMID:21850574 {source="Europe PMC"} xref: PMID:21909937 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: PMID:3137238 {source="Europe PMC"} xref: PMID:319927 {source="Europe PMC"} xref: PMID:6501508 {source="Europe PMC"} xref: PMID:9282832 {source="Europe PMC"} xref: PMID:9731223 {source="Europe PMC"} xref: Reaxys:1099914 {source="Reaxys"} xref: Wikipedia:Tyramine is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H11NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DZGWFCGJZKJUFP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "137.17900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "137.08406" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCc1ccc(O)cc1" xsd:string [Term] id: CHEBI:15794 name: juglone namespace: chebi_ontology alt_id: CHEBI:12130 alt_id: CHEBI:20574 alt_id: CHEBI:2062 def: "A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogen at position 5 has been replaced by a hydroxy group. A plant-derived 1,4-naphthoquinone with confirmed antibacterial and antitumor activities." [] subset: 3_STAR synonym: "5-hydroxy-1,4-naphthalenedione" RELATED [ChemIDplus] synonym: "5-Hydroxy-1,4-naphthoquinone" RELATED [KEGG_COMPOUND] synonym: "5-hydroxy-1,4-naphthoquinone" EXACT IUPAC_NAME [IUPAC] synonym: "8-hydroxy-1,4-naphthoquinone" RELATED [ChemIDplus] synonym: "Juglone" EXACT [KEGG_COMPOUND] synonym: "juglone" EXACT [UniProt] xref: Beilstein:1909764 {source="Beilstein"} xref: CAS:481-39-0 {source="KEGG COMPOUND"} xref: CAS:481-39-0 {source="NIST Chemistry WebBook"} xref: CAS:481-39-0 {source="ChemIDplus"} xref: Gmelin:219094 {source="Gmelin"} xref: KEGG:C03840 xref: KNApSAcK:C00000144 xref: PDBeChem:JUG xref: PMID:19597959 {source="Europe PMC"} xref: PMID:23163769 {source="Europe PMC"} xref: PMID:27322260 {source="Europe PMC"} xref: PMID:27600097 {source="Europe PMC"} xref: PMID:27816681 {source="Europe PMC"} xref: PMID:28069455 {source="Europe PMC"} xref: PMID:28166217 {source="Europe PMC"} xref: Reaxys:1909764 {source="Reaxys"} is_a: CHEBI:132142 ! 1,4-naphthoquinones property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KQPYUDDGWXQXHS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "174.15284" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "174.03169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cccc2C(=O)C=CC(=O)c12" xsd:string [Term] id: CHEBI:15843 name: arachidonic acid namespace: chebi_ontology alt_id: CHEBI:22608 alt_id: CHEBI:2799 alt_id: CHEBI:40501 def: "A long-chain fatty acid that is a C20, polyunsaturated fatty acid having four (Z)-double bonds at positions 5, 8, 11 and 14." [] subset: 3_STAR synonym: "(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(5Z,8Z,11Z,14Z)-Icosatetraenoic acid" RELATED [KEGG_COMPOUND] synonym: "AA" RELATED [ChEBI] synonym: "all-cis-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI] synonym: "ARA" RELATED [ChEBI] synonym: "Arachidonate" RELATED [KEGG_COMPOUND] synonym: "ARACHIDONIC ACID" EXACT [PDBeChem] synonym: "Arachidonic acid" EXACT [KEGG_COMPOUND] synonym: "Arachidonsaeure" RELATED [ChEBI] synonym: "cis-5,8,11,14-Eicosatetraenoic acid" RELATED [KEGG_COMPOUND] synonym: "cis-Delta(5,8,11,14)-eicosatetraenoic acid" RELATED [ChEBI] xref: Beilstein:1913991 {source="Beilstein"} xref: CAS:506-32-1 {source="KEGG COMPOUND"} xref: CAS:506-32-1 {source="ChemIDplus"} xref: CAS:506-32-1 {source="NIST Chemistry WebBook"} xref: DrugBank:DB04557 xref: Gmelin:58972 {source="Gmelin"} xref: HMDB:HMDB0001043 xref: KEGG:C00219 xref: KNApSAcK:C00000388 xref: LIPID_MAPS_instance:LMFA01030001 {source="LIPID MAPS"} xref: MetaCyc:ARACHIDONIC_ACID xref: PDBeChem:ACD xref: PMID:15129302 {source="Europe PMC"} xref: PMID:18931599 {source="Europe PMC"} xref: PMID:18973997 {source="Europe PMC"} xref: PMID:25584012 {source="Europe PMC"} xref: PMID:2820055 {source="Europe PMC"} xref: Reaxys:1913991 {source="Reaxys"} xref: Wikipedia:Arachidonic_acid is_a: CHEBI:36009 ! omega-6 fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H32O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YZXBAPSDXZZRGB-DOFZRALJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "304.46690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "304.24023" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" xsd:string [Term] id: CHEBI:15858 name: bromide namespace: chebi_ontology alt_id: CHEBI:13918 alt_id: CHEBI:3178 alt_id: CHEBI:49515 subset: 3_STAR synonym: "Br(-)" RELATED [IUPAC] synonym: "Br-" RELATED [KEGG_COMPOUND] synonym: "Bromide" EXACT [KEGG_COMPOUND] synonym: "bromide" EXACT [UniProt] synonym: "bromide" EXACT IUPAC_NAME [IUPAC] synonym: "BROMIDE ION" RELATED [PDBeChem] synonym: "bromide(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "bromine anion" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:3587179 {source="Beilstein"} xref: CAS:24959-67-9 {source="NIST Chemistry WebBook"} xref: CAS:24959-67-9 {source="ChemIDplus"} xref: CAS:24959-67-9 {source="KEGG COMPOUND"} xref: Gmelin:14908 {source="Gmelin"} xref: KEGG:C00720 xref: KEGG:C01324 xref: PDBeChem:BR is_a: CHEBI:24866 ! salt property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Br" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/BrH/h1H/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CPELXLSAUQHCOX-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "79.90400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "78.91889" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Br-]" xsd:string [Term] id: CHEBI:15864 name: luteolin namespace: chebi_ontology alt_id: CHEBI:12082 alt_id: CHEBI:14536 alt_id: CHEBI:25086 alt_id: CHEBI:6578 def: "A tetrahydroxyflavone in which the four hydroxy groups are located at positions 3', 4', 5 and 7. It is thought to play an important role in the human body as an antioxidant, a free radical scavenger, an anti-inflammatory agent and an immune system modulator as well as being active against several cancers." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-benzopyrone" RELATED [ChemIDplus] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "3',4',5,7-Tetrahydroxyflavone" RELATED [KEGG_COMPOUND] synonym: "5,7,3',4'-Tetrahydroxyflavone" RELATED [KEGG_COMPOUND] synonym: "digitoflavone" RELATED [ChEBI] synonym: "flacitran" RELATED [ChEBI] synonym: "Luteolin" EXACT [KEGG_COMPOUND] synonym: "Luteolol" RELATED [ChemIDplus] synonym: "Salifazide" RELATED [ChemIDplus] xref: CAS:491-70-3 {source="ChemIDplus"} xref: CAS:491-70-3 {source="NIST Chemistry WebBook"} xref: Chemspider:4444102 xref: DrugBank:DB15584 xref: FooDB:FDB013255 xref: HMDB:HMDB0005800 xref: KEGG:C01514 xref: KNApSAcK:C00000674 xref: LINCS:LSM-5229 xref: LIPID_MAPS_instance:LMPK12110006 {source="LIPID MAPS"} xref: MetaCyc:5734-TETRAHYDROXYFLAVONE xref: PDBeChem:LU2 xref: PMID:11478688 {source="Europe PMC"} xref: PMID:11897650 {source="Europe PMC"} xref: PMID:14574115 {source="Europe PMC"} xref: PMID:18720166 {source="Europe PMC"} xref: PMID:18946424 {source="Europe PMC"} xref: PMID:18991571 {source="Europe PMC"} xref: PMID:19263826 {source="Europe PMC"} xref: PMID:19509250 {source="Europe PMC"} xref: PMID:19854181 {source="Europe PMC"} xref: PMID:21899269 {source="Europe PMC"} xref: PMID:22391103 {source="Europe PMC"} xref: PMID:22749133 {source="Europe PMC"} xref: PMID:22794353 {source="Europe PMC"} xref: PMID:22842046 {source="Europe PMC"} xref: PMID:23035972 {source="Europe PMC"} xref: PMID:23229294 {source="Europe PMC"} xref: PMID:23574272 {source="Europe PMC"} xref: PMID:26020516 {source="Europe PMC"} xref: PMID:26322379 {source="Europe PMC"} xref: PMID:27595800 {source="Europe PMC"} xref: PMID:27764981 {source="Europe PMC"} xref: PMID:27853236 {source="Europe PMC"} xref: PMID:27878246 {source="Europe PMC"} xref: PMID:27879665 {source="Europe PMC"} xref: PMID:27886116 {source="Europe PMC"} xref: PMID:27919958 {source="Europe PMC"} xref: PMID:27927066 {source="Europe PMC"} xref: PMID:27959422 {source="Europe PMC"} xref: PMID:28004344 {source="Europe PMC"} xref: PMID:28029146 {source="Europe PMC"} xref: PMID:28031430 {source="Europe PMC"} xref: PMID:28035396 {source="Europe PMC"} xref: PMID:28067377 {source="Europe PMC"} xref: PMID:28069121 {source="Europe PMC"} xref: PMID:28071803 {source="Europe PMC"} xref: PMID:28090531 {source="Europe PMC"} xref: PMID:28096694 {source="Europe PMC"} xref: PMID:28101184 {source="Europe PMC"} xref: PMID:28101223 {source="Europe PMC"} xref: PMID:28110189 {source="Europe PMC"} xref: PMID:28111945 {source="Europe PMC"} xref: PMID:28112209 {source="Europe PMC"} xref: PMID:28113103 {source="Europe PMC"} xref: PMID:28166217 {source="Europe PMC"} xref: PMID:29423013 {source="Europe PMC"} xref: PMID:30624931 {source="Europe PMC"} xref: PMID:32883638 {source="Europe PMC"} xref: Reaxys:292084 {source="Reaxys"} xref: Wikipedia:Luteolin is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IQPNAANSBPBGFQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "286.239" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.04774" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C(O)=C1" xsd:string [Term] id: CHEBI:15889 name: sterol namespace: chebi_ontology alt_id: CHEBI:13688 alt_id: CHEBI:15114 alt_id: CHEBI:26771 alt_id: CHEBI:9266 def: "Any 3-hydroxy steroid whose skeleton is closely related to cholestan-3-ol (additional carbon atoms may be present in the side chain)." [] subset: 3_STAR synonym: "3-hydroxysteroids" RELATED [ChEBI] synonym: "a sterol" RELATED [UniProt] synonym: "Sterol" EXACT [KEGG_COMPOUND] synonym: "sterols" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C00370 xref: LIPID_MAPS_class:LMST01 {source="LIPID MAPS"} xref: MetaCyc:Sterols xref: Wikipedia:Sterol is_a: CHEBI:18059 ! lipid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H31OR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "275.450" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "275.23749" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CCC(C4)O)C" xsd:string [Term] id: CHEBI:15891 name: taurine namespace: chebi_ontology alt_id: CHEBI:15195 alt_id: CHEBI:26852 alt_id: CHEBI:45877 alt_id: CHEBI:9406 def: "An amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from methionine and cysteine metabolism. An abundant component of fish- and meat-based foods, it has been used as an oral supplement in the treatment of disorders such as cystic fibrosis and hypertension." [] subset: 3_STAR synonym: "2-Aminoethanesulfonic acid" RELATED [KEGG_COMPOUND] synonym: "2-aminoethanesulfonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-aminoethyl sulfonate" RELATED [IUBMB] synonym: "Aminoethylsulfonic acid" RELATED [KEGG_COMPOUND] synonym: "beta-aminoethylsulfonic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Taurine" EXACT [KEGG_COMPOUND] xref: Beilstein:1751215 {source="Beilstein"} xref: CAS:107-35-7 {source="ChemIDplus"} xref: CAS:107-35-7 {source="NIST Chemistry WebBook"} xref: CAS:107-35-7 {source="KEGG COMPOUND"} xref: Drug_Central:4486 {source="DrugCentral"} xref: DrugBank:DB01956 xref: Gmelin:82121 {source="Gmelin"} xref: HMDB:HMDB0000251 xref: KEGG:C00245 xref: KEGG:D00047 xref: KNApSAcK:C00048188 xref: MetaCyc:TAURINE xref: PDBeChem:TAU xref: PMID:10098958 {source="Europe PMC"} xref: PMID:10325611 {source="Europe PMC"} xref: PMID:10349454 {source="Europe PMC"} xref: PMID:10827156 {source="Europe PMC"} xref: PMID:11162030 {source="Europe PMC"} xref: PMID:11842876 {source="Europe PMC"} xref: PMID:11918831 {source="Europe PMC"} xref: PMID:11931837 {source="Europe PMC"} xref: PMID:12297216 {source="Europe PMC"} xref: PMID:12499349 {source="Europe PMC"} xref: PMID:12834252 {source="Europe PMC"} xref: PMID:14992292 {source="Europe PMC"} xref: PMID:15503229 {source="Europe PMC"} xref: PMID:15780050 {source="Europe PMC"} xref: PMID:15911239 {source="Europe PMC"} xref: PMID:16169526 {source="Europe PMC"} xref: PMID:16444816 {source="Europe PMC"} xref: PMID:16923232 {source="Europe PMC"} xref: PMID:17053427 {source="Europe PMC"} xref: PMID:17081118 {source="Europe PMC"} xref: PMID:17875433 {source="Europe PMC"} xref: PMID:17997039 {source="Europe PMC"} xref: PMID:18060526 {source="Europe PMC"} xref: PMID:18171928 {source="Europe PMC"} xref: PMID:19074966 {source="Europe PMC"} xref: PMID:19212411 {source="Europe PMC"} xref: PMID:19309105 {source="Europe PMC"} xref: PMID:19940987 {source="Europe PMC"} xref: PMID:2122710 {source="Europe PMC"} xref: PMID:21761941 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:2370482 {source="Europe PMC"} xref: PMID:24027187 {source="Europe PMC"} xref: PMID:2494044 {source="Europe PMC"} xref: PMID:27291853 {source="Europe PMC"} xref: PMID:27334436 {source="Europe PMC"} xref: PMID:27345710 {source="Europe PMC"} xref: PMID:27380030 {source="Europe PMC"} xref: PMID:27412799 {source="Europe PMC"} xref: PMID:27471162 {source="Europe PMC"} xref: PMID:27535560 {source="Europe PMC"} xref: PMID:3106924 {source="Europe PMC"} xref: PMID:3393260 {source="Europe PMC"} xref: PMID:6198473 {source="Europe PMC"} xref: PMID:7588651 {source="Europe PMC"} xref: PMID:8692051 {source="Europe PMC"} xref: PMID:8818047 {source="Europe PMC"} xref: PMID:9635063 {source="Europe PMC"} xref: Reaxys:1751215 {source="Reaxys"} xref: Wikipedia:Taurine is_a: CHEBI:72544 ! flavonoids property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H7NO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XOAAWQZATWQOTB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "125.148" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "125.01466" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CS(O)(=O)=O)N" xsd:string [Term] id: CHEBI:15939 name: glycyrrhizinic acid namespace: chebi_ontology alt_id: CHEBI:24418 alt_id: CHEBI:5508 def: "A triterpenoid saponin that is the glucosiduronide derivative of 3beta-hydroxy-11-oxoolean-12-en-30-oic acid." [] subset: 3_STAR synonym: "(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid" RELATED [ChemIDplus] synonym: "30-hydroxy-11,30-dioxoolean-12-en-3beta-yl (2-O-beta-D-glucopyranosyluronic acid)-alpha-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Glycyrrhizic acid" RELATED [KEGG_COMPOUND] synonym: "glycyrrhizic acid" RELATED [UniProt] synonym: "Glycyrrhizin" RELATED [KEGG_COMPOUND] xref: Beilstein:77922 {source="Beilstein"} xref: CAS:1405-86-3 {source="ChemIDplus"} xref: CAS:1405-86-3 {source="KEGG COMPOUND"} xref: Drug_Central:1325 {source="DrugCentral"} xref: HMDB:HMDB0029843 xref: KEGG:C02284 xref: LIPID_MAPS_instance:LMPR0106150013 {source="LIPID MAPS"} xref: MetaCyc:GLYCYRRHIZINATE xref: PMID:11282481 {source="Europe PMC"} xref: PMID:15013279 {source="Europe PMC"} xref: PMID:24497916 {source="Europe PMC"} xref: Reaxys:77922 {source="Reaxys"} xref: Wikipedia:Glycyrrhizin is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C42H62O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LPLVUJXQOOQHMX-QWBHMCJMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "822.93210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "822.40379" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" xsd:string [Term] id: CHEBI:15940 name: nicotinic acid namespace: chebi_ontology alt_id: CHEBI:25538 alt_id: CHEBI:44319 alt_id: CHEBI:7559 def: "A pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 3 is replaced by a carboxy group." [] subset: 3_STAR synonym: "3-carboxylpyridine" RELATED [ChemIDplus] synonym: "3-carboxypyridine" RELATED [NIST_Chemistry_WebBook] synonym: "3-pyridinecarboxylic acid" RELATED [KEGG_COMPOUND] synonym: "3-Pyridylcarboxylic acid" RELATED [HMDB] synonym: "acide nicotinique" RELATED INN [WHO_MedNet] synonym: "acido nicotinico" RELATED INN [WHO_MedNet] synonym: "acidum nicotinicum" RELATED INN [WHO_MedNet] synonym: "anti-pellagra vitamin" RELATED [NIST_Chemistry_WebBook] synonym: "beta-pyridinecarboxylic acid" RELATED [ChEBI] synonym: "m-pyridinecarboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Niacin" RELATED [KEGG_COMPOUND] synonym: "niacin (b3)" RELATED [] synonym: "Niacor" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Niaspan" RELATED BRAND_NAME [KEGG_DRUG] synonym: "NICOTINIC ACID" EXACT [PDBeChem] synonym: "Nicotinic acid" EXACT [KEGG_COMPOUND] synonym: "nicotinic acid" EXACT IUPAC_NAME [IUPAC] synonym: "nicotinic acid" RELATED INN [WHO_MedNet] synonym: "Nicotinsaure" RELATED [ChemIDplus] synonym: "Nikotinsaeure" RELATED [ChEBI] synonym: "P.P. factor" RELATED [NIST_Chemistry_WebBook] synonym: "pellagra preventive factor" RELATED [NIST_Chemistry_WebBook] synonym: "PP factor" RELATED [NIST_Chemistry_WebBook] synonym: "pyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "pyridine-beta-carboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "pyridine-carboxylique-3" RELATED [ChemIDplus] synonym: "vitamin B3" RELATED [ChEBI] xref: AGR:IND607088605 {source="Europe PMC"} xref: Beilstein:109591 {source="Beilstein"} xref: CAS:59-67-6 {source="KEGG COMPOUND"} xref: CAS:59-67-6 {source="ChemIDplus"} xref: CAS:59-67-6 {source="NIST Chemistry WebBook"} xref: Chemspider:913 xref: Drug_Central:2835 {source="DrugCentral"} xref: DrugBank:DB00627 xref: FooDB:FDB001014 xref: Gmelin:3340 {source="Gmelin"} xref: HMDB:HMDB0001488 xref: KEGG:C00253 xref: KEGG:D00049 xref: KNApSAcK:C00000208 xref: LINCS:LSM-4676 xref: MetaCyc:NIACINE xref: PDBeChem:NIO xref: PMID:10540864 {source="Europe PMC"} xref: PMID:113218 {source="Europe PMC"} xref: PMID:12563315 {source="Europe PMC"} xref: PMID:12789870 {source="Europe PMC"} xref: PMID:135660 {source="Europe PMC"} xref: PMID:14550884 {source="Europe PMC"} xref: PMID:15037193 {source="Europe PMC"} xref: PMID:15183629 {source="Europe PMC"} xref: PMID:15205990 {source="Europe PMC"} xref: PMID:15311728 {source="Europe PMC"} xref: PMID:15627518 {source="Europe PMC"} xref: PMID:15651982 {source="Europe PMC"} xref: PMID:16018787 {source="Europe PMC"} xref: PMID:16172771 {source="Europe PMC"} xref: PMID:16322787 {source="Europe PMC"} xref: PMID:16400392 {source="Europe PMC"} xref: PMID:16449845 {source="Europe PMC"} xref: PMID:16767301 {source="Europe PMC"} xref: PMID:16877271 {source="Europe PMC"} xref: PMID:16945375 {source="Europe PMC"} xref: PMID:18037924 {source="Europe PMC"} xref: PMID:182198 {source="Europe PMC"} xref: PMID:186078 {source="Europe PMC"} xref: PMID:18993152 {source="Europe PMC"} xref: PMID:18996527 {source="Europe PMC"} xref: PMID:19369827 {source="Europe PMC"} xref: PMID:19592242 {source="Europe PMC"} xref: PMID:19678716 {source="Europe PMC"} xref: PMID:19779335 {source="Europe PMC"} xref: PMID:20979384 {source="Europe PMC"} xref: PMID:21632263 {source="Europe PMC"} xref: PMID:22116693 {source="Europe PMC"} xref: PMID:22155410 {source="Europe PMC"} xref: PMID:22229411 {source="Europe PMC"} xref: PMID:22366213 {source="Europe PMC"} xref: PMID:22458880 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:24029555 {source="Europe PMC"} xref: PMID:24568240 {source="Europe PMC"} xref: PMID:24675661 {source="Europe PMC"} xref: PMID:24848081 {source="Europe PMC"} xref: PMID:24975217 {source="Europe PMC"} xref: PMID:25040591 {source="Europe PMC"} xref: PMID:25241762 {source="Europe PMC"} xref: PMID:25429652 {source="Europe PMC"} xref: PMID:32954525 {source="Europe PMC"} xref: PMID:33273654 {source="Europe PMC"} xref: PMID:33932650 {source="Europe PMC"} xref: PMID:34066686 {source="Europe PMC"} xref: PMID:34085526 {source="Europe PMC"} xref: PMID:34117670 {source="Europe PMC"} xref: PMID:4033386 {source="Europe PMC"} xref: PMID:4259917 {source="Europe PMC"} xref: PMID:582105 {source="Europe PMC"} xref: PMID:699281 {source="Europe PMC"} xref: PMID:7217784 {source="Europe PMC"} xref: PMID:7581845 {source="Europe PMC"} xref: PMID:8306147 {source="Europe PMC"} xref: PMID:8423912 {source="Europe PMC"} xref: PMID:8679452 {source="Europe PMC"} xref: PMID:9107536 {source="Europe PMC"} xref: Reaxys:109591 {source="Reaxys"} xref: Wikipedia:Niacin is_a: CHEBI:176839 ! vitamin B3 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PVNIIMVLHYAWGP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "123.10944" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "123.03203" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1cccnc1" xsd:string [Term] id: CHEBI:15948 name: lycopene namespace: chebi_ontology alt_id: CHEBI:14541 alt_id: CHEBI:26367 alt_id: CHEBI:43789 alt_id: CHEBI:6596 def: "An acyclic carotene commonly obtained from tomatoes and other red fruits." [] subset: 3_STAR synonym: "(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene" RELATED [ChEBI] synonym: "all-trans-lycopene" RELATED [ChemIDplus] synonym: "all-trans-lycopene" RELATED [UniProt] synonym: "LYCOPENE" EXACT [PDBeChem] synonym: "Lycopene" EXACT [KEGG_COMPOUND] synonym: "psi,psi-carotene" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1730097 {source="Beilstein"} xref: CAS:502-65-8 {source="ChemIDplus"} xref: CAS:502-65-8 {source="KEGG COMPOUND"} xref: COMe:MOL000048 xref: Drug_Central:4617 {source="DrugCentral"} xref: HMDB:HMDB0003000 xref: KEGG:C05432 xref: KNApSAcK:C00000911 xref: LIPID_MAPS_instance:LMPR01070257 {source="LIPID MAPS"} xref: MetaCyc:CPD1F-114 xref: PDBeChem:LYC xref: PMID:10443333 {source="Europe PMC"} xref: PMID:10493308 {source="Europe PMC"} xref: PMID:10620348 {source="Europe PMC"} xref: PMID:10720168 {source="Europe PMC"} xref: PMID:10837319 {source="Europe PMC"} xref: PMID:11117277 {source="Europe PMC"} xref: PMID:11137891 {source="Europe PMC"} xref: PMID:12239422 {source="Europe PMC"} xref: PMID:12726756 {source="Europe PMC"} xref: PMID:12792623 {source="Europe PMC"} xref: PMID:12910307 {source="Europe PMC"} xref: PMID:13129444 {source="Europe PMC"} xref: PMID:15054415 {source="Europe PMC"} xref: PMID:15065899 {source="Europe PMC"} xref: PMID:15341191 {source="Europe PMC"} xref: PMID:1550343 {source="Europe PMC"} xref: PMID:15830922 {source="Europe PMC"} xref: PMID:16194683 {source="Europe PMC"} xref: PMID:16549453 {source="Europe PMC"} xref: PMID:24397737 {source="Europe PMC"} xref: PMID:7616301 {source="Europe PMC"} xref: PMID:9100211 {source="Europe PMC"} xref: Reaxys:1730097 {source="Reaxys"} xref: Wikipedia:Lycopene is_a: CHEBI:23042 ! carotene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OAIJSZIZWZSQBC-GYZMGTAESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "536.87264" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "536.43820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C" xsd:string [Term] id: CHEBI:15956 name: biotin namespace: chebi_ontology alt_id: CHEBI:13905 alt_id: CHEBI:22882 alt_id: CHEBI:22884 alt_id: CHEBI:3108 alt_id: CHEBI:41236 def: "An organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins." [] subset: 3_STAR synonym: "(+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valeric acid" RELATED [HMDB] synonym: "(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valeric acid" RELATED [HMDB] synonym: "5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid" RELATED [HMDB] synonym: "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "BIOTIN" EXACT [PDBeChem] synonym: "biotin" RELATED INN [WHO_MedNet] synonym: "biotina" RELATED INN [WHO_MedNet] synonym: "biotine" RELATED INN [WHO_MedNet] synonym: "biotinum" RELATED INN [WHO_MedNet] synonym: "cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valeric acid" RELATED [HMDB] synonym: "cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid" RELATED [HMDB] synonym: "cis-Tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid" RELATED [HMDB] synonym: "Coenzyme R" RELATED [KEGG_COMPOUND] synonym: "D-(+)-biotin" RELATED [NIST_Chemistry_WebBook] synonym: "D-Biotin" RELATED [KEGG_COMPOUND] synonym: "vitamin B7" RELATED [NIST_Chemistry_WebBook] synonym: "Vitamin H" RELATED [KEGG_COMPOUND] xref: Beilstein:86838 {source="Beilstein"} xref: CAS:58-85-5 {source="NIST Chemistry WebBook"} xref: CAS:58-85-5 {source="KEGG COMPOUND"} xref: CAS:58-85-5 {source="ChemIDplus"} xref: Chemspider:149962 xref: COMe:MOL000144 xref: Drug_Central:373 {source="DrugCentral"} xref: DrugBank:DB00121 xref: FooDB:FDB014510 xref: Gmelin:1918703 {source="Gmelin"} xref: HMDB:HMDB0000030 xref: KEGG:C00120 xref: KEGG:D00029 xref: KNApSAcK:C00000756 xref: LINCS:LSM-3994 xref: MetaCyc:BIOTIN xref: PDBeChem:BTN xref: PMCID:PMC8089577 {source="Europe PMC"} xref: PMID:10064317 {source="Europe PMC"} xref: PMID:10215065 {source="Europe PMC"} xref: PMID:10577274 {source="Europe PMC"} xref: PMID:11435506 {source="Europe PMC"} xref: PMID:11481419 {source="Europe PMC"} xref: PMID:11800048 {source="Europe PMC"} xref: PMID:12055344 {source="Europe PMC"} xref: PMID:12070309 {source="Europe PMC"} xref: PMID:12603856 {source="Europe PMC"} xref: PMID:12803839 {source="Europe PMC"} xref: PMID:15012185 {source="Europe PMC"} xref: PMID:15202718 {source="Europe PMC"} xref: PMID:15272000 {source="Europe PMC"} xref: PMID:15690449 {source="Europe PMC"} xref: PMID:15863846 {source="Europe PMC"} xref: PMID:15899401 {source="Europe PMC"} xref: PMID:15992684 {source="Europe PMC"} xref: PMID:16011464 {source="Europe PMC"} xref: PMID:16195795 {source="Europe PMC"} xref: PMID:16419467 {source="Europe PMC"} xref: PMID:16676358 {source="Europe PMC"} xref: PMID:16677798 {source="Europe PMC"} xref: PMID:16704206 {source="Europe PMC"} xref: PMID:16769720 {source="Europe PMC"} xref: PMID:17297119 {source="Europe PMC"} xref: PMID:1814646 {source="Europe PMC"} xref: PMID:18202531 {source="Europe PMC"} xref: PMID:18452485 {source="Europe PMC"} xref: PMID:18509457 {source="Europe PMC"} xref: PMID:19212411 {source="Europe PMC"} xref: PMID:19319844 {source="Europe PMC"} xref: PMID:19727438 {source="Europe PMC"} xref: PMID:19928962 {source="Europe PMC"} xref: PMID:20967359 {source="Europe PMC"} xref: PMID:20974274 {source="Europe PMC"} xref: PMID:2100006 {source="Europe PMC"} xref: PMID:21248194 {source="Europe PMC"} xref: PMID:21356565 {source="Europe PMC"} xref: PMID:21373679 {source="Europe PMC"} xref: PMID:21596550 {source="Europe PMC"} xref: PMID:21871906 {source="Europe PMC"} xref: PMID:25515858 {source="Europe PMC"} xref: PMID:33346513 {source="Europe PMC"} xref: PMID:33461365 {source="Europe PMC"} xref: PMID:34077272 {source="Europe PMC"} xref: PMID:8333586 {source="Europe PMC"} xref: PMID:8750932 {source="Europe PMC"} xref: PMID:9022537 {source="Europe PMC"} xref: PMID:9038855 {source="Europe PMC"} xref: PMID:9094878 {source="Europe PMC"} xref: PMID:9164991 {source="Europe PMC"} xref: PMID:9176832 {source="Europe PMC"} xref: PMID:9371938 {source="Europe PMC"} xref: PMID:9416479 {source="Europe PMC"} xref: Reaxys:86838 {source="Reaxys"} xref: Wikipedia:Biotin is_a: CHEBI:176841 ! vitamin B7 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16N2O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YBJHBAHKTGYVGT-ZKWXMUAHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "244.31172" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "244.08816" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2" xsd:string [Term] id: CHEBI:16024 name: D-mannose namespace: chebi_ontology alt_id: CHEBI:12999 alt_id: CHEBI:21057 def: "A mannose with D-configuration." [] subset: 3_STAR synonym: "D-manno-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "D-mannose" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:37684 ! mannose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string [Term] id: CHEBI:16038 name: phosphatidylethanolamine namespace: chebi_ontology alt_id: CHEBI:12701 alt_id: CHEBI:14803 alt_id: CHEBI:26030 alt_id: CHEBI:26031 alt_id: CHEBI:7661 alt_id: CHEBI:8129 def: "A class of glycerophospholipids in which a phosphatidyl group is esterified to the hydroxy group of ethanolamine." [] subset: 3_STAR synonym: "(3-Phosphatidyl)-ethanolamine" RELATED [KEGG_COMPOUND] synonym: "(3-Phosphatidyl)ethanolamine" RELATED [KEGG_COMPOUND] synonym: "1,2-diacyl-sn-glycero-3-phosphoethanolamine" RELATED [LIPID_MAPS] synonym: "1-Acyl-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [KEGG_COMPOUND] synonym: "Cephalin" RELATED [KEGG_COMPOUND] synonym: "O-(1-beta-Acyl-2-acyl-sn-glycero-3-phospho)ethanolamine" RELATED [KEGG_COMPOUND] synonym: "PE" RELATED [ChEBI] synonym: "phosphatidyl(amino)ethanols" EXACT IUPAC_NAME [IUPAC] synonym: "Phosphatidylethanolamine" EXACT [KEGG_COMPOUND] synonym: "phosphatidylethanolamines" EXACT IUPAC_NAME [IUPAC] synonym: "phosphatidylethanolamines" RELATED [ChEBI] synonym: "PtdEtn" RELATED [ChEBI] xref: DrugBank:DB04327 xref: HMDB:HMDB0060501 xref: KEGG:C00350 xref: LIPID_MAPS_instance:LMGP02010000 {source="LIPID MAPS"} xref: PMID:10540156 {source="Europe PMC"} xref: PMID:11042504 {source="Europe PMC"} xref: PMID:11159918 {source="Europe PMC"} xref: PMID:11829744 {source="Europe PMC"} xref: PMID:12139474 {source="Europe PMC"} xref: PMID:15653902 {source="Europe PMC"} xref: PMID:16037249 {source="Europe PMC"} xref: PMID:16303767 {source="Europe PMC"} xref: PMID:16620109 {source="Europe PMC"} xref: PMID:18034796 {source="Europe PMC"} xref: PMID:18259190 {source="Europe PMC"} xref: PMID:18398168 {source="Europe PMC"} xref: PMID:18462396 {source="Europe PMC"} xref: PMID:18570887 {source="Europe PMC"} xref: PMID:18957134 {source="Europe PMC"} xref: PMID:19393163 {source="Europe PMC"} xref: PMID:23354482 {source="Europe PMC"} xref: PMID:23369752 {source="Europe PMC"} xref: PMID:23543734 {source="Europe PMC"} xref: PMID:3196084 {source="Europe PMC"} xref: PMID:7980848 {source="Europe PMC"} xref: Wikipedia:Phosphatidylethanolamine is_a: CHEBI:16247 ! phospholipid is_a: CHEBI:190516 ! organic phosphate compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H12NO8PR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "269.146" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "269.03005" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O" xsd:string [Term] id: CHEBI:16104 name: 3-(2-hydroxyphenyl)propanoic acid namespace: chebi_ontology alt_id: CHEBI:1422 alt_id: CHEBI:19921 alt_id: CHEBI:19922 def: "A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 is substituted by a 2-hydroxyphenyl group." [] subset: 3_STAR synonym: "2-hydroxybenzenepropanoic acid" RELATED [ChemIDplus] synonym: "3-(2-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-(2-Hydroxyphenyl)propionic acid" RELATED [KEGG_COMPOUND] synonym: "3-(2-hydroxyphenyl)propionic acid" RELATED [MetaCyc] synonym: "3-(o-hydroxyphenyl) propionic acid" RELATED [MetaCyc] synonym: "melilotic acid" RELATED [ChEBI] synonym: "o-Hydroxyphenylpropionic acid" RELATED [ChemIDplus] xref: Beilstein:1681601 {source="Beilstein"} xref: CAS:495-78-3 {source="ChemIDplus"} xref: CAS:495-78-3 {source="KEGG COMPOUND"} xref: KEGG:C01198 xref: KNApSAcK:C00002756 xref: MetaCyc:MELILOTATE xref: PMID:14243380 {source="Europe PMC"} xref: PMID:14269315 {source="Europe PMC"} xref: PMID:4192639 {source="Europe PMC"} xref: PMID:7483862 {source="Europe PMC"} xref: PMID:7839702 {source="Europe PMC"} xref: Reaxys:1681601 {source="Reaxys"} xref: UM-BBD_compID:c0398 {source="UM-BBD"} is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CJBDUOMQLFKVQC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "166.17390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.06299" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CCc1ccccc1O" xsd:string [Term] id: CHEBI:16112 name: chlorogenic acid namespace: chebi_ontology alt_id: CHEBI:13972 alt_id: CHEBI:23145 alt_id: CHEBI:3625 def: "A cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 3-hydroxy group of quinic acid. It is an intermediate metabolite in the biosynthesis of lignin." [] subset: 3_STAR synonym: "3-(3,4-Dihydroxycinnamoyl)quinic acid" RELATED [ChemIDplus] synonym: "3-Caffeoylquinic acid" RELATED [ChemIDplus] synonym: "3-O-Caffeoylquinic acid" RELATED [ChemIDplus] synonym: "5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid" RELATED [ChemIDplus] synonym: "[1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid" RELATED [ChEBI] synonym: "Caffeoyl quinic acid" RELATED [KEGG_COMPOUND] synonym: "Chlorogenate" RELATED [KEGG_COMPOUND] synonym: "Chlorogenic acid" EXACT [KEGG_COMPOUND] synonym: "edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "trans-5-O-Caffeoyl-D-quinate" RELATED [KEGG_COMPOUND] xref: CAS:327-97-9 {source="KEGG COMPOUND"} xref: HMDB:HMDB0003164 xref: KEGG:C00852 xref: KNApSAcK:C00002724 xref: MetaCyc:CAFFEOYLQUINATE xref: PMID:16507475 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:2017157 {source="Reaxys"} xref: Wikipedia:Chlorogenic_acid is_a: CHEBI:36281 ! caffeic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H18O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CWVRJTMFETXNAD-JUHZACGLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "354.30870" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "354.09508" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O" xsd:string [Term] id: CHEBI:16113 name: cholesterol namespace: chebi_ontology alt_id: CHEBI:13982 alt_id: CHEBI:23204 alt_id: CHEBI:3659 alt_id: CHEBI:41564 def: "A cholestanoid consisting of cholestane having a double bond at the 5,6-position as well as a 3beta-hydroxy group." [] subset: 3_STAR synonym: "(3beta,14beta,17alpha)-cholest-5-en-3-ol" RELATED [IUPAC] synonym: "Cholest-5-en-3beta-ol" RELATED [KEGG_COMPOUND] synonym: "cholest-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC] synonym: "Cholesterin" RELATED [NIST_Chemistry_WebBook] synonym: "CHOLESTEROL" EXACT [PDBeChem] synonym: "Cholesterol" EXACT [KEGG_COMPOUND] synonym: "cholesterol" EXACT [UniProt] xref: Beilstein:2060565 {source="Beilstein"} xref: CAS:57-88-5 {source="KEGG COMPOUND"} xref: CAS:57-88-5 {source="NIST Chemistry WebBook"} xref: CAS:57-88-5 {source="ChemIDplus"} xref: DrugBank:DB04540 xref: Gmelin:550297 {source="Gmelin"} xref: HMDB:HMDB0000067 xref: KEGG:C00187 xref: KEGG:D00040 xref: KNApSAcK:C00003648 xref: LIPID_MAPS_instance:LMST01010001 {source="LIPID MAPS"} xref: MetaCyc:CHOLESTEROL xref: PDBeChem:CLR xref: PMID:10901445 {source="Europe PMC"} xref: PMID:11412894 {source="Europe PMC"} xref: PMID:16341241 {source="Europe PMC"} xref: PMID:24287311 {source="Europe PMC"} xref: PMID:25308664 {source="Europe PMC"} xref: PMID:25451949 {source="Europe PMC"} xref: PMID:25522988 {source="Europe PMC"} xref: PMID:25658343 {source="Europe PMC"} xref: PMID:25977713 {source="Europe PMC"} xref: PMID:4696527 {source="Europe PMC"} xref: PMID:8838010 {source="Europe PMC"} xref: Reaxys:2060565 {source="Reaxys"} xref: Wikipedia:Cholesterol is_a: CHEBI:15889 ! sterol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H46O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HVYWMOMLDIMFJA-DPAQBDIFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "386.655" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "386.35487" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C" xsd:string [Term] id: CHEBI:16119 name: shikimic acid namespace: chebi_ontology alt_id: CHEBI:26662 alt_id: CHEBI:26664 alt_id: CHEBI:45740 alt_id: CHEBI:9133 def: "A cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid substituted by hydroxy groups at positions 3, 4 and 5 (the 3R,4S,5R stereoisomer). It is an intermediate metabolite in plants and microorganisms." [] subset: 3_STAR synonym: "(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid" RELATED [KEGG_COMPOUND] synonym: "3alpha,4alpha,5beta-trihydroxy-1-cyclohexene-1-carboxylic acid" RELATED [ChemIDplus] synonym: "[3R-(3alpha,4alpha,5beta)]-3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "L-shikimic acid" RELATED [ChEBI] synonym: "Shikimate" RELATED [KEGG_COMPOUND] synonym: "Shikimic acid" EXACT [KEGG_COMPOUND] xref: Beilstein:2210055 {source="Beilstein"} xref: CAS:138-59-0 {source="ChemIDplus"} xref: CAS:138-59-0 {source="KEGG COMPOUND"} xref: CAS:138-59-0 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0003070 xref: KEGG:C00493 xref: KNApSAcK:C00001203 xref: PDBeChem:SKM xref: PMID:24190737 {source="Europe PMC"} xref: PMID:24628944 {source="Europe PMC"} xref: PMID:24783849 {source="Europe PMC"} xref: PMID:24836188 {source="Europe PMC"} xref: PMID:24894540 {source="Europe PMC"} xref: PMID:24981409 {source="Europe PMC"} xref: Reaxys:2210055 {source="Reaxys"} xref: Wikipedia:Shikimic_acid is_a: CHEBI:64709 ! organic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JXOHGGNKMLTUBP-HSUXUTPPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "174.15130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "174.05282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O" xsd:string [Term] id: CHEBI:16164 name: pyrogallol namespace: chebi_ontology alt_id: CHEBI:11135 alt_id: CHEBI:14985 alt_id: CHEBI:22708 alt_id: CHEBI:45264 alt_id: CHEBI:482 def: "A benzenetriol carrying hydroxy groups at positions 1, 2 and 3." [] subset: 3_STAR synonym: "1,2,3-Benzenetriol" RELATED [KEGG_COMPOUND] synonym: "1,2,3-Trihydroxybenzene" RELATED [KEGG_COMPOUND] synonym: "1,2,3-trihydroxybenzene" RELATED [UniProt] synonym: "benzene-1,2,3-triol" EXACT IUPAC_NAME [IUPAC] synonym: "benzene-1,2,3-triol" RELATED [ChEBI] synonym: "Pyrogallic acid" RELATED [KEGG_COMPOUND] synonym: "Pyrogallol" EXACT [KEGG_COMPOUND] xref: CAS:87-66-1 {source="KEGG COMPOUND"} xref: CAS:87-66-1 {source="ChemIDplus"} xref: HMDB:HMDB0013674 xref: KEGG:C01108 xref: KNApSAcK:C00002670 xref: MetaCyc:PYROGALLOL xref: PMID:10427737 {source="Europe PMC"} xref: PMID:18506365 {source="Europe PMC"} xref: PMID:18760383 {source="Europe PMC"} xref: PMID:19948158 {source="Europe PMC"} xref: PMID:24415452 {source="Europe PMC"} xref: PMID:24458986 {source="Europe PMC"} xref: Reaxys:907431 {source="Reaxys"} xref: UM-BBD_compID:c0025 {source="UM-BBD"} xref: Wikipedia:Pyrogallol is_a: CHEBI:22707 ! benzenetriol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WQGWDDDVZFFDIG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "126.11004" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "126.03169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cccc(O)c1O" xsd:string [Term] id: CHEBI:16196 name: oleic acid namespace: chebi_ontology alt_id: CHEBI:104361 alt_id: CHEBI:25664 alt_id: CHEBI:44741 alt_id: CHEBI:7741 def: "An octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry." [] subset: 3_STAR synonym: "(9Z)-octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(9Z)-Octadecenoic acid" RELATED [KEGG_COMPOUND] synonym: "(Z)-Octadec-9-enoic acid" RELATED [KEGG_COMPOUND] synonym: "18:1 n-9" RELATED [ChEBI] synonym: "18:1Delta9cis" RELATED [ChEBI] synonym: "C18:1 n-9" RELATED [ChEBI] synonym: "cis-9-octadecenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "cis-Delta(9)-octadecenoic acid" RELATED [ChemIDplus] synonym: "cis-oleic acid" RELATED [ChEBI] synonym: "FA 18:1" RELATED [ChEBI] synonym: "Octadec-9-enoic acid" RELATED [ChEMBL] synonym: "Oelsaeure" RELATED [ChEBI] synonym: "Oleate" RELATED [KEGG_COMPOUND] synonym: "OLEIC ACID" EXACT [PDBeChem] synonym: "Oleic acid" EXACT [KEGG_COMPOUND] xref: Beilstein:1726542 {source="Beilstein"} xref: CAS:112-80-1 {source="KEGG COMPOUND"} xref: CAS:112-80-1 {source="NIST Chemistry WebBook"} xref: CAS:112-80-1 {source="ChemIDplus"} xref: Drug_Central:3400 {source="DrugCentral"} xref: DrugBank:DB04224 xref: ECMDB:ECMDB21348 xref: Gmelin:109551 {source="Gmelin"} xref: Gmelin:57556 {source="Gmelin"} xref: HMDB:HMDB0000207 xref: KEGG:C00712 xref: KEGG:D02315 xref: KNApSAcK:C00001232 xref: LIPID_MAPS_instance:LMFA01030002 {source="LIPID MAPS"} xref: PDBeChem:OLA xref: PMID:11304127 {source="Europe PMC"} xref: PMID:15325315 {source="Europe PMC"} xref: PMID:15723125 {source="Europe PMC"} xref: PMID:18772370 {source="Europe PMC"} xref: PMID:19761868 {source="Europe PMC"} xref: PMID:23844805 {source="Europe PMC"} xref: PMID:24819471 {source="Europe PMC"} xref: PMID:25584012 {source="Europe PMC"} xref: PMID:25794012 {source="Europe PMC"} xref: PMID:5332408 {source="Europe PMC"} xref: PMID:6205897 {source="Europe PMC"} xref: Reaxys:1726542 {source="Reaxys"} xref: Wikipedia:Oleic_acid is_a: CHEBI:25413 ! monounsaturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H34O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZQPPMHVWECSIRJ-KTKRTIGZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "282.46140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "282.25588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC\\C=C/CCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:16204 name: phloroglucinol namespace: chebi_ontology alt_id: CHEBI:11159 alt_id: CHEBI:14788 alt_id: CHEBI:22710 alt_id: CHEBI:8114 def: "A benzenetriol with hydroxy groups at position 1, 3 and 5." [] subset: 3_STAR synonym: "1,3,5-Benzenetriol" RELATED [KEGG_COMPOUND] synonym: "1,3,5-Trihydroxybenzene" RELATED [KEGG_COMPOUND] synonym: "1,3,5-trihydroxybenzene" RELATED [UniProt] synonym: "benzene-1,3,5-triol" EXACT IUPAC_NAME [IUPAC] synonym: "benzene-1,3,5-triol" RELATED [ChEBI] synonym: "Phloroglucinol" EXACT [KEGG_COMPOUND] synonym: "s-Trihydroxybenzene" RELATED [ChemIDplus] xref: CAS:108-73-6 {source="ChemIDplus"} xref: CAS:108-73-6 {source="KEGG COMPOUND"} xref: Drug_Central:2153 {source="DrugCentral"} xref: HMDB:HMDB0013675 xref: KEGG:C02183 xref: KEGG:D00152 xref: KNApSAcK:C00002665 xref: MetaCyc:CPD-16 xref: PMID:25456733 {source="Europe PMC"} xref: PMID:25640118 {source="Europe PMC"} xref: Reaxys:1341907 {source="Reaxys"} xref: UM-BBD_compID:c0026 {source="UM-BBD"} xref: Wikipedia:Phloroglucinol is_a: CHEBI:71222 ! phlorotannin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QCDYQQDYXPDABM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "126.11004" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "126.03169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc(O)cc(O)c1" xsd:string [Term] id: CHEBI:16226 name: limonin namespace: chebi_ontology alt_id: CHEBI:14509 alt_id: CHEBI:14511 alt_id: CHEBI:25042 alt_id: CHEBI:6467 subset: 3_STAR synonym: "(4aS,6aR,8aR,8bR,9aS,12R,12aS,14aR,14bR)-12-(3-furyl)-6,6,8a,12a-tetramethyldecahydro-3H-oxireno[d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione" EXACT IUPAC_NAME [IUPAC] synonym: "7,16-Dioxo-7,16-dideoxylimondiol" RELATED [ChemIDplus] synonym: "Citrolimonin" RELATED [ChemIDplus] synonym: "Dictamnolactone" RELATED [ChemIDplus] synonym: "Evodia fruit" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Evodin" RELATED [KEGG_COMPOUND] synonym: "Limonin" EXACT [KEGG_COMPOUND] synonym: "limonin" EXACT [UniProt] synonym: "limonin" RELATED [] synonym: "Limonoate D-ring-lactone" RELATED [KEGG_COMPOUND] synonym: "limonoic acid 3,19:16,17-dilactone" RELATED [ChEBI] synonym: "Limonoic acid, di-delta-lactone" RELATED [ChemIDplus] synonym: "Obaculactone" RELATED [ChemIDplus] xref: AGR:IND44319571 {source="Europe PMC"} xref: CAS:1180-71-8 {source="KEGG COMPOUND"} xref: CAS:1180-71-8 {source="ChemIDplus"} xref: KEGG:C03514 xref: KEGG:C16717 xref: KEGG:D00173 xref: KNApSAcK:C00003719 xref: PMID:19782062 {source="Europe PMC"} xref: PMID:21338095 {source="Europe PMC"} xref: PMID:22907263 {source="Europe PMC"} xref: PMID:22999474 {source="Europe PMC"} xref: Wikipedia:Limonin is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C26H30O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KBDSLGBFQAGHBE-MSGMIQHVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "470.51160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "470.19407" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]45[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2)c1ccoc1" xsd:string [Term] id: CHEBI:16243 name: quercetin namespace: chebi_ontology alt_id: CHEBI:11704 alt_id: CHEBI:14991 alt_id: CHEBI:26472 alt_id: CHEBI:45280 alt_id: CHEBI:8696 def: "A pentahydroxyflavone having the five hydroxy groups placed at the 3-, 3'-, 4'-, 5- and 7-positions. It is one of the most abundant flavonoids in edible vegetables, fruit and wine." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one" RELATED [ChEBI] synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "3,3',4',5,7-pentahydroxyflavone" RELATED [ChEBI] synonym: "3,5,7,3',4'-PENTAHYDROXYFLAVONE" RELATED [PDBeChem] synonym: "3,5,7,3',4'-Pentahydroxyflavone" RELATED [KEGG_COMPOUND] synonym: "Quercetin" EXACT [KEGG_COMPOUND] synonym: "sophoretin" RELATED [ChEBI] synonym: "xanthaurine" RELATED [ChEBI] xref: Beilstein:317313 {source="Beilstein"} xref: CAS:117-39-5 {source="ChemIDplus"} xref: CAS:117-39-5 {source="NIST Chemistry WebBook"} xref: Drug_Central:3514 {source="DrugCentral"} xref: DrugBank:DB04216 xref: FooDB:FDB011904 xref: Gmelin:579210 {source="Gmelin"} xref: HMDB:HMDB0005794 xref: KEGG:C00389 xref: KNApSAcK:C00004631 xref: LINCS:LSM-4199 xref: LIPID_MAPS_instance:LMPK12110004 {source="LIPID MAPS"} xref: MetaCyc:CPD-520 xref: Patent:KR20120121684 xref: Patent:US2013012577 xref: PDBeChem:QUE xref: PMID:16226777 {source="Europe PMC"} xref: PMID:17015250 {source="Europe PMC"} xref: PMID:17135030 {source="Europe PMC"} xref: PMID:17426744 {source="Europe PMC"} xref: PMID:18096136 {source="Europe PMC"} xref: PMID:18484521 {source="Europe PMC"} xref: PMID:18549926 {source="Europe PMC"} xref: PMID:18564899 {source="Europe PMC"} xref: PMID:18579649 {source="Europe PMC"} xref: PMID:18785622 {source="Europe PMC"} xref: PMID:19043800 {source="Europe PMC"} xref: PMID:19461927 {source="Europe PMC"} xref: PMID:22920589 {source="Europe PMC"} xref: PMID:23342112 {source="Europe PMC"} xref: PMID:23359794 {source="Europe PMC"} xref: PMID:27565033 {source="Europe PMC"} xref: PMID:27589790 {source="Europe PMC"} xref: PMID:27591927 {source="Europe PMC"} xref: PMID:27704720 {source="Europe PMC"} xref: Reaxys:317313 {source="Reaxys"} xref: Wikipedia:Quercetin is_a: CHEBI:28802 ! flavonols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "REFJWTPEDVJJIY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "302.238" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "302.04265" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1" xsd:string [Term] id: CHEBI:16247 name: phospholipid namespace: chebi_ontology alt_id: CHEBI:14816 alt_id: CHEBI:26063 alt_id: CHEBI:8150 def: "A lipid containing phosphoric acid as a mono- or di-ester. The term encompasses phosphatidic acids and phosphoglycerides." [] subset: 3_STAR synonym: "a phospholipid derivative" RELATED [UniProt] synonym: "Phospholipid" EXACT [KEGG_COMPOUND] synonym: "phospholipids" RELATED [ChEBI] xref: KEGG:C00865 is_a: CHEBI:18059 ! lipid [Term] id: CHEBI:16261 name: chitosan namespace: chebi_ontology alt_id: CHEBI:13964 alt_id: CHEBI:3599 def: "An aminoglycan consisting of beta-(1->4)-linked D-glucosamine residues." [] subset: 3_STAR synonym: "(1->4)-2-amino-2-deoxy-beta-D-glucan" EXACT IUPAC_NAME [IUPAC] synonym: "[4)-beta-D-GlcpN(1->]n" RELATED [IUPAC] synonym: "beta-1,4-Poly-D-glucosamine" RELATED [KEGG_COMPOUND] synonym: "Chitosan" EXACT [KEGG_COMPOUND] synonym: "Deacetylchitin" RELATED [ChemIDplus] synonym: "poliglusam" RELATED INN [ChemIDplus] xref: CAS:9012-76-4 {source="ChemIDplus"} xref: DrugBank:DB14155 xref: FooDB:FDB015634 xref: HMDB:HMDB0003404 xref: KEGG:C00734 xref: KEGG:G10536 xref: MetaCyc:Chitosan xref: Pesticides:chitosan {source="Alan Wood's Pesticides"} xref: PMID:33208634 {source="Europe PMC"} xref: PMID:34885715 {source="Europe PMC"} xref: PMID:36076877 {source="Europe PMC"} xref: PMID:36191784 {source="Europe PMC"} xref: PMID:36315326 {source="Europe PMC"} xref: PMID:36362923 {source="Europe PMC"} xref: PMID:36431043 {source="Europe PMC"} xref: PMID:36437390 {source="Europe PMC"} xref: PMID:36449553 {source="Europe PMC"} xref: PMID:36501559 {source="Europe PMC"} xref: PMID:36547302 {source="Europe PMC"} xref: PMID:36547931 {source="Europe PMC"} xref: Wikipedia:Chitosan is_a: CHEBI:16646 ! carbohydrate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2O(C6H11NO4)n" xsd:string [Term] id: CHEBI:16374 name: menaquinone namespace: chebi_ontology alt_id: CHEBI:14582 alt_id: CHEBI:25184 alt_id: CHEBI:6749 def: "Any member of the class of menaquinones that is 2-methyl-1,4-naphthoquinone with an unsaturated isoprenoid chain at the 3-position." [] subset: 3_STAR synonym: "a menaquinone" RELATED [UniProt] synonym: "Menaquinone" EXACT [KEGG_COMPOUND] synonym: "menaquinone-n" RELATED [ChEBI] synonym: "Menatetrenone" RELATED [KEGG_COMPOUND] synonym: "MK-n" RELATED [ChEBI] synonym: "vitamin K2" RELATED [ChemIDplus] xref: CAS:11032-49-8 {source="ChemIDplus"} xref: CAS:11032-49-8 {source="KEGG COMPOUND"} xref: KEGG:C00828 xref: Wikipedia:Vitamin_K2 is_a: CHEBI:28384 ! vitamin K property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C5H8)nC11H8O2" xsd:string [Term] id: CHEBI:16382 name: iodide namespace: chebi_ontology alt_id: CHEBI:14460 alt_id: CHEBI:49698 alt_id: CHEBI:5946 subset: 3_STAR synonym: "I(-)" RELATED [IUPAC] synonym: "I-" RELATED [KEGG_COMPOUND] synonym: "Iodide" EXACT [KEGG_COMPOUND] synonym: "iodide" EXACT [UniProt] synonym: "iodide" EXACT IUPAC_NAME [IUPAC] synonym: "IODIDE ION" RELATED [PDBeChem] synonym: "iodide(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "iodine anion" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:3587184 {source="Beilstein"} xref: CAS:20461-54-5 {source="NIST Chemistry WebBook"} xref: CAS:20461-54-5 {source="ChemIDplus"} xref: Gmelin:14912 {source="Gmelin"} xref: KEGG:C00708 xref: PDBeChem:IOD is_a: CDNO:0000025 ! dietary iodine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "I" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/HI/h1H/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XMBWDFGMSWQBCA-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "126.90447" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "126.90502" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[I-]" xsd:string [Term] id: CHEBI:16388 name: 4-hydroxymandelic acid namespace: chebi_ontology alt_id: CHEBI:1869 alt_id: CHEBI:20410 def: "A 2-hydroxy carboxylic acid that is mandelic acid bearing a phenolic hydroxy substituent at position 4." [] subset: 3_STAR synonym: "4-Hydroxymandelic acid" EXACT [KEGG_COMPOUND] synonym: "4-hydroxymandelic acid" EXACT [ChEBI] synonym: "4-hydroxymandelic acid" EXACT [ChemIDplus] synonym: "4-hydroxyphenylglycolic acid" RELATED [ChemIDplus] synonym: "hydroxy(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:2365374 {source="Beilstein"} xref: CAS:1198-84-1 {source="ChemIDplus"} xref: Gmelin:486823 {source="Gmelin"} xref: HMDB:HMDB0000822 xref: KEGG:C11527 xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:2365374 {source="Reaxys"} is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YHXHKYRQLYQUIH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.14672" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.04226" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(C(O)=O)c1ccc(O)cc1" xsd:string [Term] id: CHEBI:16433 name: trans-caffeic acid namespace: chebi_ontology alt_id: CHEBI:11691 alt_id: CHEBI:11692 alt_id: CHEBI:12870 alt_id: CHEBI:1379 alt_id: CHEBI:19877 alt_id: CHEBI:41964 def: "The trans-isomer of caffeic acid." [] subset: 3_STAR synonym: "(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3,4-Dihydroxy-trans-cinnamate" RELATED [KEGG_COMPOUND] synonym: "3,4-dihydroxy-trans-cinnamate" RELATED [ChEBI] synonym: "3,4-Dihydroxycinnamic acid" RELATED [KEGG_COMPOUND] synonym: "CAFFEIC ACID" RELATED [PDBeChem] synonym: "Caffeic acid" RELATED [KEGG_COMPOUND] synonym: "trans-Caffeate" RELATED [KEGG_COMPOUND] synonym: "trans-caffeate" RELATED [ChEBI] synonym: "trans-caffeic acid" RELATED [] xref: Beilstein:1954563 {source="Beilstein"} xref: CAS:331-39-5 {source="KEGG COMPOUND"} xref: CAS:501-16-6 {source="ChemIDplus"} xref: CAS:501-16-6 {source="KEGG COMPOUND"} xref: HMDB:HMDB0001964 xref: KEGG:C01197 xref: KEGG:C01481 xref: KNApSAcK:C00000615 xref: PDBeChem:DHC xref: PMID:21503726 {source="Europe PMC"} xref: Reaxys:1954563 {source="Reaxys"} xref: Wikipedia:Caffeic_acid is_a: CHEBI:36281 ! caffeic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QAIPRVGONGVQAS-DUXPYHPUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.04226" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)\\C=C\\c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:16449 name: alanine namespace: chebi_ontology alt_id: CHEBI:13748 alt_id: CHEBI:22277 alt_id: CHEBI:2539 def: "An alpha-amino acid that consists of propionic acid bearing an amino substituent at position 2." [] subset: 3_STAR synonym: "2-Aminopropanoic acid" RELATED [KEGG_COMPOUND] synonym: "2-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-Aminopropionic acid" RELATED [KEGG_COMPOUND] synonym: "A" RELATED [ChEBI] synonym: "ALA" RELATED [ChEBI] synonym: "Alanin" RELATED [ChEBI] synonym: "alanina" RELATED [ChEBI] synonym: "Alanine" EXACT [KEGG_COMPOUND] synonym: "alanine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:635807 {source="Beilstein"} xref: CAS:302-72-7 {source="ChemIDplus"} xref: CAS:302-72-7 {source="NIST Chemistry WebBook"} xref: CAS:302-72-7 {source="KEGG COMPOUND"} xref: Drug_Central:4306 {source="DrugCentral"} xref: Gmelin:2449 {source="Gmelin"} xref: KEGG:C01401 xref: PMID:17439666 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: Reaxys:635807 {source="Reaxys"} xref: Wikipedia:Alanine is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QNAYBMKLOCPYGJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "89.09322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(N)C(O)=O" xsd:string [Term] id: CHEBI:165 name: (1S,4R)-fenchone namespace: chebi_ontology alt_id: CHEBI:63901 def: "A fenchone that has 1S,4R stereochemistry. A colourless, oily liquid found in fennel oil, it is used in perfumery and as flavour in foods." [] subset: 3_STAR synonym: "(+)-2-fenchanone" RELATED [ChEBI] synonym: "(+)-fenchan-2-one" RELATED [ChEBI] synonym: "(+)-fenchone" RELATED [ChemIDplus] synonym: "(1S)-(+)-fenchone" RELATED [ChEBI] synonym: "(1S)-fenchone" RELATED [ChEBI] synonym: "(1S,4R)-(+)-2-fenchanone" RELATED [ChEBI] synonym: "(1S,4R)-(+)-fenchan-2-one" RELATED [ChEBI] synonym: "(1S,4R)-(+)-fenchone" RELATED [ChEBI] synonym: "(1S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one" RELATED [IUPAC] synonym: "(1S,4R)-2-fenchanone" RELATED [ChEBI] synonym: "(1S,4R)-fenchan-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "(1S,4R)-fenchan-2-one" RELATED [ChEBI] synonym: "(1S,4R)-fenchone" EXACT [UniProt] synonym: "d-fenchone" RELATED [ChemIDplus] xref: CAS:4695-62-9 {source="ChemIDplus"} xref: KEGG:C11387 xref: Reaxys:2206555 {source="Reaxys"} is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LHXDLQBQYFFVNW-XCBNKYQSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.23340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.12012" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)[C@@H]2CC[C@@](C)(C2)C1=O" xsd:string [Term] id: CHEBI:16514 name: 4',5,7-trihydroxy-3'-methoxyflavone namespace: chebi_ontology alt_id: CHEBI:12083 alt_id: CHEBI:2006 alt_id: CHEBI:20519 def: "The 3'-O-methyl derivative of luteolin." [] subset: 3_STAR synonym: "3'-Methoxyapigenin" RELATED [ChemIDplus] synonym: "3'-O-Methylluteolin" RELATED [KEGG_COMPOUND] synonym: "4',5,7-trihydroxy-3'-methoxyflavone" RELATED [] synonym: "5,7,4'-Trihydroxy-3'-methoxyflavone" RELATED [KEGG_COMPOUND] synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone" RELATED [ChEBI] synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChEBI] synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "Chryseriol" RELATED [ChemIDplus] synonym: "Chrysoeriol" RELATED [KEGG_COMPOUND] synonym: "Luteolin 3'-methyl ether" RELATED [ChemIDplus] xref: Beilstein:295004 {source="Beilstein"} xref: CAS:491-71-4 {source="KEGG COMPOUND"} xref: CAS:491-71-4 {source="ChemIDplus"} xref: KEGG:C04293 xref: KNApSAcK:C00001029 xref: LIPID_MAPS_instance:LMPK12110799 {source="LIPID MAPS"} xref: MetaCyc:574-TRIHYDROXY-3-METHOXYFLAVONE xref: PMID:22438130 {source="Europe PMC"} xref: PMID:22577954 {source="Europe PMC"} xref: PMID:23017389 {source="Europe PMC"} xref: PMID:23052184 {source="Europe PMC"} xref: PMID:23122135 {source="Europe PMC"} xref: Reaxys:295004 {source="Reaxys"} is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SCZVLDHREVKTSH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "300.26290" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "300.06339" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1" xsd:string [Term] id: CHEBI:165217 name: 2,4,6-Trihydroxybenzoic acid namespace: chebi_ontology subset: 2_STAR synonym: "2,4,6-Trihydroxybenzoic acid" RELATED [] synonym: "2,4,6-trihydroxybenzoic acid" EXACT IUPAC_NAME [SUBMITTER] xref: CAS:83-30-7 {source="ChemIDplus"} xref: Chemspider:59891 xref: HMDB:HMDB0029649 is_a: CHEBI:24676 ! hydroxybenzoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IBHWREHFNDMRPR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "170.120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "170.02152" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1=C(C(O)=CC(O)=C1)C(O)=O" xsd:string [Term] id: CHEBI:16547 name: coniferyl aldehyde namespace: chebi_ontology alt_id: CHEBI:14018 alt_id: CHEBI:23372 alt_id: CHEBI:3859 def: "A member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and a methoxy group at position 3." [] subset: 3_STAR synonym: "(E)-coniferaldehyde" RELATED [UniProt] synonym: "3-(4-hydroxy-3-methoxyphenyl)prop-2-enal" EXACT IUPAC_NAME [IUPAC] synonym: "4-Hydroxy-3-methoxycinnamaldehyde" RELATED [KEGG_COMPOUND] synonym: "4-hydroxy-3-methoxycinnamaldehyde" RELATED [ChEBI] synonym: "Coniferaldehyde" RELATED [KEGG_COMPOUND] synonym: "Coniferyl aldehyde" EXACT [KEGG_COMPOUND] synonym: "coniferyl aldehyde" RELATED [] synonym: "Ferulaldehyde" RELATED [KEGG_COMPOUND] xref: CAS:458-36-6 {source="ChemIDplus"} xref: CAS:458-36-6 {source="KEGG COMPOUND"} xref: KEGG:C02666 xref: KNApSAcK:C00002728 xref: MetaCyc:CONIFERYL-ALDEHYDE xref: PMID:22034160 {source="Europe PMC"} xref: PMID:22466741 {source="Europe PMC"} xref: PMID:23302528 {source="Europe PMC"} xref: PMID:23725839 {source="Europe PMC"} xref: PMID:24010325 {source="Europe PMC"} xref: Reaxys:2048208 {source="Reaxys"} xref: Wikipedia:Coniferyl_aldehyde is_a: CHEBI:26004 ! phenylpropanoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H10O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DKZBBWMURDFHNE-NSCUHMNNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "178.18460" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "178.06299" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(\\C=C\\C=O)ccc1O" xsd:string [Term] id: CHEBI:16634 name: raffinose namespace: chebi_ontology alt_id: CHEBI:15015 alt_id: CHEBI:26521 alt_id: CHEBI:49843 alt_id: CHEBI:8771 def: "A trisaccharide composed of alpha-D-galactopyranose, alpha-D-glucopyranose and beta-D-fructofuranose joined in sequence by 1->6 and 1<->2 glycosidic linkages, respectively." [] subset: 3_STAR synonym: "6G-alpha-D-galactosylsucrose" RELATED [KEGG_COMPOUND] synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside" RELATED [JCBN] synonym: "alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN] synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Gossypose" RELATED [KEGG_COMPOUND] synonym: "Melitose" RELATED [KEGG_COMPOUND] synonym: "Melitriose" RELATED [KEGG_COMPOUND] synonym: "Raffinose" EXACT [KEGG_COMPOUND] synonym: "raffinose" EXACT [UniProt] synonym: "rafinose" RELATED [ChEBI] synonym: "raflinose" RELATED [ChEBI] xref: CAS:512-69-6 {source="ChemIDplus"} xref: CAS:512-69-6 {source="KEGG COMPOUND"} xref: HMDB:HMDB0003213 xref: KEGG:C00492 xref: KEGG:G00249 xref: KNApSAcK:C00001145 xref: MetaCyc:CPD-1099 xref: PDBeChem:RAF xref: PMID:23317449 {source="Europe PMC"} xref: PMID:23879777 {source="Europe PMC"} xref: PMID:23882273 {source="Europe PMC"} xref: PMID:24001862 {source="Europe PMC"} xref: PMID:24354450 {source="Europe PMC"} xref: PMID:24360500 {source="Europe PMC"} xref: Reaxys:99543 {source="Reaxys"} xref: Wikipedia:Raffinose is_a: CHEBI:74961 ! raffinose family oligosaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H32O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MUPFEKGTMRGPLJ-ZQSKZDJDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "504.43710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "504.16903" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:16646 name: carbohydrate namespace: chebi_ontology alt_id: CHEBI:15131 alt_id: CHEBI:23008 alt_id: CHEBI:9318 def: "Any member of the class of organooxygen compounds that is a polyhydroxy-aldehyde or -ketone or a lactol resulting from their intramolecular condensation (monosaccharides); substances derived from these by reduction of the carbonyl group (alditols), by oxidation of one or more hydroxy groups to afford the corresponding aldehydes, ketones, or carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom; and polymeric products arising by intermolecular acetal formation between two or more such molecules (disaccharides, polysaccharides and oligosaccharides). Carbohydrates contain only carbon, hydrogen and oxygen atoms; prior to any oxidation or reduction, most have the empirical formula Cm(H2O)n. Compounds obtained from carbohydrates by substitution, etc., are known as carbohydrate derivatives and may contain other elements. Cyclitols are generally not regarded as carbohydrates." [] subset: 3_STAR synonym: "a carbohydrate" RELATED [UniProt] synonym: "carbohidrato" RELATED [IUPAC] synonym: "carbohidratos" RELATED [IUPAC] synonym: "carbohydrate" EXACT IUPAC_NAME [IUPAC] synonym: "carbohydrates" EXACT IUPAC_NAME [IUPAC] synonym: "glucide" RELATED [ChEBI] synonym: "glucides" RELATED [ChEBI] synonym: "glucido" RELATED [ChEBI] synonym: "glucidos" RELATED [ChEBI] synonym: "hydrates de carbone" RELATED [ChEBI] synonym: "Kohlenhydrat" RELATED [ChEBI] synonym: "Kohlenhydrate" RELATED [ChEBI] synonym: "saccharide" RELATED [IUPAC] synonym: "saccharides" RELATED [IUPAC] synonym: "saccharidum" RELATED [ChEBI] xref: Wikipedia:Carbohydrate is_a: CDNO:0000001 ! dietary chemical component [Term] id: CHEBI:166885 name: prolamin namespace: chebi_ontology def: "A group of plant storage proteins having a high proline amino acid content." [] subset: 3_STAR synonym: "prolamins" RELATED [ChEBI] xref: AGR:IND606466950 {source="Europe PMC"} xref: PMID:2183790 {source="SUBMITTER"} xref: PMID:31318957 {source="Europe PMC"} xref: Wikipedia:Prolamin is_a: CHEBI:166899 ! globulin type [Term] id: CHEBI:166886 name: cruciferin namespace: chebi_ontology def: "A complex of six monomers, has a predominantly beta-sheet-containing secondary structure" [] subset: 2_STAR xref: PMID:23192340 {source="SUBMITTER"} xref: Wikipedia:https\://en.wikipedia.org/wiki/Cruciferin {source="SUBMITTER"} is_a: CHEBI:166899 ! globulin type [Term] id: CHEBI:166887 name: glutenin namespace: chebi_ontology def: "Proteins with high-molecular-mass (HMW) and low-molecular-mass (LMW) subunits with molar masses from about 200,000 to a few million, which are stabilized by intermolecular disulfide bonds, hydrophobic interactions and other forces. Glutenin is responsible for the strength and elasticity of dough" [] subset: 2_STAR xref: PMID:28552833 {source="SUBMITTER"} xref: Wikipedia:https\://en.wikipedia.org/wiki/Glutenin {source="SUBMITTER"} is_a: CHEBI:166899 ! globulin type [Term] id: CHEBI:166888 name: avenasterol namespace: chebi_ontology alt_id: CHEBI:80096 def: "A stigmastane sterol that is 5alpha-stigmastane carrying a hydroxy group at position 3beta and double bonds at positions 7 and 24." [] subset: 3_STAR synonym: "(24Z)-5alpha-stigmasta-7,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(Z)-24-ethylidene-5alpha-cholest-7-en-3beta-ol" RELATED [ChemIDplus] synonym: "24Z-ethylidene-cholest-7-en-3beta-ol" RELATED [LIPID_MAPS] synonym: "24Z-ethylidenelathosterol" RELATED [ChemIDplus] synonym: "7-dehydroavenasterol" RELATED [KEGG_COMPOUND] synonym: "Delta(7)-avenasterol" RELATED [ChEBI] synonym: "Delta-7-avenasterol" RELATED [ChEBI] synonym: "delta-7-avenasterol" RELATED [ChEBI] synonym: "delta7-avenasterol" RELATED [LIPID_MAPS] synonym: "delta7-avenasterol" RELATED [ChemIDplus] xref: AGR:IND606116260 {source="Europe PMC"} xref: AGR:IND606555602 {source="Europe PMC"} xref: AGR:IND606838474 {source="Europe PMC"} xref: AGR:IND606982361 {source="Europe PMC"} xref: AGR:IND606998166 {source="Europe PMC"} xref: CAS:23290-26-8 {source="ChemIDplus"} xref: Chemspider:4444703 xref: FooDB:FDB030685 xref: HMDB:HMDB0006851 xref: KEGG:C15782 xref: KNApSAcK:C00007322 xref: LIPID_MAPS_instance:LMST01040154 {source="LIPID MAPS"} xref: MetaCyc:CPD-4125 xref: PMID:11829639 {source="Europe PMC"} xref: PMID:20557911 {source="Europe PMC"} xref: PMID:28078712 {source="Europe PMC"} xref: PMID:30178878 {source="Europe PMC"} xref: PMID:31368539 {source="Europe PMC"} xref: PMID:31373097 {source="Europe PMC"} xref: PMID:32468588 {source="Europe PMC"} xref: PMID:32549600 {source="Europe PMC"} xref: Wikipedia:Avenasterol is_a: CHEBI:26125 ! phytosterols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H48O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,23+,25-,26+,27+,28+,29-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MCWVPSBQQXUCTB-OQTIOYDCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "412.702" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "412.37052" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\\C(=C\\C)C(C)C" xsd:string [Term] id: CHEBI:166889 name: delta7-stigmasterol namespace: chebi_ontology subset: 2_STAR synonym: "Corbisterol" RELATED [SUBMITTER] xref: CAS:481-19-6 {source="SUBMITTER"} is_a: CHEBI:28824 ! stigmasterol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H46O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+/t20-,21-,23+,25-,26+,27+,28+,29-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OQMZNAMGEHIHNN-CIFIHVIMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "410.686" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "410.35487" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O([C@@]1(C(C=2[C@@]([C@@]3(C([C@]4([C@@]([C@](C(C4([H])[H])([H])[H])([C@](C([H])([H])[H])(/C(=C(/[C@](C(C([H])([H])[H])(C([H])([H])[H])[H])(C(C([H])([H])[H])([H])[H])[H])\\[H])/[H])[H])[H])(C(C3([H])[H])([H])[H])C([H])([H])[H])[H])=C(C2[H])[H])[H])(C(C1([H])[H])([H])[H])C([H])([H])[H])([H])[H])[H])[H]" xsd:string [Term] id: CHEBI:16689 name: D-apiose namespace: chebi_ontology alt_id: CHEBI:12911 alt_id: CHEBI:20908 alt_id: CHEBI:4099 alt_id: CHEBI:57860 subset: 3_STAR synonym: "3-C-(hydroxymethyl)-D-glycero-tetrose" EXACT IUPAC_NAME [IUPAC] synonym: "3-C-Hydroxymethyltetrose" RELATED [ChemIDplus] synonym: "aldehydo-D-apiose" RELATED [UniProt] synonym: "Apiose" RELATED [ChemIDplus] synonym: "apiose" RELATED [] synonym: "D-Api" RELATED [JCBN] synonym: "D-Apiose" EXACT [KEGG_COMPOUND] xref: CAS:639-97-4 {source="KEGG COMPOUND"} xref: KEGG:C01488 is_a: CHEBI:35381 ! monosaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AVGPOAXYRRIZMM-BYPYZUCNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.12990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.05282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCC(O)(CO)[C@@H](O)C=O" xsd:string [Term] id: CHEBI:166890 name: phenolic acid namespace: chebi_ontology def: "Phenols that include substances containing a phenolic ring and at least one organic carboxylic acid function." [] subset: 2_STAR synonym: "phenolcarboxylic acids" RELATED [SUBMITTER] xref: CAS:29656-58-4 {source="SUBMITTER"} xref: Wikipedia:https\://en.wikipedia.org/wiki/Phenolic_acid {source="SUBMITTER"} is_a: CDNO:0000013 ! plant secondary metabolite [Term] id: CHEBI:166891 name: phenylpropane namespace: chebi_ontology def: "Phenylpropane is a colorless liquid. The compound consists of a phenyl group attached to allyl. Phenylpropene isomerizes to trans-propenylbenzene." [] subset: 2_STAR xref: CAS:300-57-2 {source="SUBMITTER"} xref: Wikipedia:https\://en.wikipedia.org/wiki/Phenylpropene {source="SUBMITTER"} is_a: CHEBI:24689 ! hydroxycinnamic acid [Term] id: CHEBI:166892 name: aglycone namespace: chebi_ontology def: "The non-sugar compound remaining after replacement of the glycosyl group from a glycoside by a hydrogen atom." [] subset: 3_STAR synonym: "aglycon" RELATED [ChEBI] synonym: "genin" RELATED [ChEBI] xref: Wikipedia:Aglycone is_a: CHEBI:22580 ! anthraquinone [Term] id: CHEBI:166893 name: eicosatetraenoic acid namespace: chebi_ontology subset: 2_STAR xref: Wikipedia:https\://en.wikipedia.org/wiki/Eicosatetraenoic_acid {source="SUBMITTER"} is_a: CHEBI:25681 ! omega-3 fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H32O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h12-19H,2-11H2,1H3,(H,21,22)/b13-12+,15-14+,17-16+,19-18+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IQLUYYHUNSSHIY-HZUMYPAESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "304.474" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "304.24023" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C(=O)\\C(=C(\\C(=C(\\C(=C(\\C(=C(\\C(C(C(C(C(C(C(C(C(C(C([H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])/[H])\\[H])/[H])\\[H])/[H])\\[H])/[H])\\[H])[H]" xsd:string [Term] id: CHEBI:166894 name: xanthonolignoid namespace: chebi_ontology subset: 2_STAR xref: PMID:12570717 {source="SUBMITTER"} is_a: CHEBI:51149 ! xanthones property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H20O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H20O9/c1-29-14-7-6-11(8-12(14)26)22-18(10-25)33-23-17(32-22)9-13(27)19-21(28)20-15(30-2)4-3-5-16(20)31-24(19)23/h3-9,18,22,25-27H,10H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JVIFPKVYVMFZHK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "452.415" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "452.11073" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O1C(C(OC2=C1C=3OC4=C(C(=O)C3C(O[H])=C2[H])C(OC([H])([H])[H])=C(C(=C4[H])[H])[H])(C5=C(C(O[H])=C(OC([H])([H])[H])C(=C5[H])[H])[H])[H])(C(O[H])([H])[H])[H]" xsd:string [Term] id: CHEBI:166895 name: procyanidin namespace: chebi_ontology def: "oligomeric compounds, formed from catechin and epicatechin molecules. They yield cyanidin when depolymerized under oxidative conditions." [] subset: 2_STAR xref: CAS:4852-22-6 {source="SUBMITTER"} xref: Wikipedia:https\://en.wikipedia.org/wiki/Procyanidin {source="SUBMITTER"} is_a: CHEBI:26267 ! proanthocyanidin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H26O13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HGVVOUNEGQIPMS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "594.525" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "594.13734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C1(OC=2C(C(O[H])(C1(O[H])[H])[H])=C(O[H])C(=C(O[H])C2[H])[H])C3=C(C(O[H])=C(O[H])C(=C3[H])[H])[H])C4(C(OC=5C(C4([H])[H])=C(O[H])C(=C(O[H])C5[H])[H])(C6=C(C(O[H])=C(O[H])C(=C6[H])[H])[H])[H])[H]" xsd:string [Term] id: CHEBI:166896 name: peltogynoid namespace: chebi_ontology def: "Peltogynoid compounds, differing from other flavonoids by the presence of a fourth ring, have been isolated from a small group of species, however, their biological activities remain to be defined." [] subset: 2_STAR is_a: CHEBI:47916 ! flavonoid [Term] id: CHEBI:166897 name: 3-arylcoumarin namespace: chebi_ontology def: "compounds having a coumarin skeleton and having an aryl structure at the 3-position" [] subset: 2_STAR xref: PMID:30746966 {source="SUBMITTER"} is_a: CHEBI:28794 ! coumarin [Term] id: CHEBI:166898 name: allomelanin namespace: chebi_ontology def: "Allomelanin is a type of nitrogen-free melanin most commonly found in fungi" [] subset: 2_STAR xref: PMID:31524373 {source="SUBMITTER"} is_a: CHEBI:23055 ! catechol melanin [Term] id: CHEBI:166899 name: globulin type namespace: chebi_ontology def: "One of the major classifications of proteins, which may be further divided into the euglobulins and the pseudoglobulins. The former group is insoluble in water but soluble in saline solutions and may be precipitated in water that has been half-saturated with a salt such as ammonium sulfate. The latter group is soluble in water and has properties that resemble those of the true globulins. Globulins are an important source of protein in seed plants and are found in minute amounts in cereals. Globulins found in animal fluids are enzymes, antibodies, and fibrous and contractile proteins usually contained in the blood plasma." [] subset: 2_STAR xref: Wikipedia:https\://en.wikipedia.org/wiki/Globulin {source="SUBMITTER"} is_a: CDNO:0000009 ! seed storage protein [Term] id: CHEBI:166964 name: albumin type namespace: chebi_ontology def: "Family of globular proteins, the most common of which are the serum albumins. All the proteins of the albumin family are water-soluble, moderately soluble in concentrated salt solutions, and experience heat denaturation." [] subset: 2_STAR xref: PMID:32481022 {source="SUBMITTER"} xref: Wikipedia:https\://en.wikipedia.org/wiki/Albumin#Other_albumin_types {source="SUBMITTER"} is_a: CDNO:0000009 ! seed storage protein [Term] id: CHEBI:166965 name: simple oxygenated xanthones namespace: chebi_ontology def: "Simple oxygenated xanthones are subdivided according to the degree of oxygenation into non-, mono-, di-, tri-, tetra-, penta-, and hexaoxygenated substances. In these xanthones the substituents are simple hydroxy, methoxy, or methyl groups. About 150 simple oxygenated xanthones have been reported." [] subset: 2_STAR is_a: CHEBI:51149 ! xanthones [Term] id: CHEBI:166966 name: prenylated and related xanthones namespace: chebi_ontology def: "These xanthones are usually restricted to the plant species of the family Guttiferae. The major C5 unit of the substituents included the commonly found 3-methylbut-2-enyl or isoprenyl group as in isoemericellin and the less frequent 3-hydroxy-3-methylbutyl as in nigrolineaxanthone P and 1,1-dimethylprop-2-enyl as in globuxanthone, respectively." [] subset: 2_STAR is_a: CHEBI:51149 ! xanthones [Term] id: CHEBI:166967 name: cis-fatty acid namespace: chebi_ontology def: "A cis configuration means that the two hydrogen atoms adjacent to the double bond stick out on the same side of the chain. The rigidity of the double bond freezes its conformation and, in the case of the cis isomer, causes the chain to bend and restricts the conformational freedom of the fatty acid. The more double bonds the chain has in the cis configuration, the less flexibility it has. When a chain has many cis bonds, it becomes quite curved in its most accessible conformations." [] subset: 2_STAR xref: Wikipedia:https\://en.wikipedia.org/wiki/Fatty_acid {source="SUBMITTER"} is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:166968 name: trans-fatty acid namespace: chebi_ontology def: "A trans configuration in contrast to the cis, means that the adjacent two hydrogen atoms lie on opposite sides of the chain. As a result, they do not cause the chain to bend much, and their shape is similar to straight saturated fatty acids." [] subset: 2_STAR xref: Wikipedia:https\://en.wikipedia.org/wiki/Fatty_acid {source="SUBMITTER"} is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:16709 name: pyridoxine namespace: chebi_ontology alt_id: CHEBI:14981 alt_id: CHEBI:26429 alt_id: CHEBI:8671 def: "A hydroxymethylpyridine with hydroxymethyl groups at positions 4 and 5, a hydroxy group at position 3 and a methyl group at position 2. The 4-methanol form of vitamin B6, it is converted intoto pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid." [] subset: 3_STAR synonym: "2-methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine" RELATED [ChemIDplus] synonym: "2-methyl-3-hydroxy-4,5-di(hydroxymethyl)pyridine" RELATED [ChemIDplus] synonym: "2-Methyl-3-hydroxy-4,5-dihydroxymethyl-pyridin" RELATED [ChemIDplus] synonym: "2-methyl-3-hydroxy-4,5-dihydroxymethylpyridine" RELATED [NIST_Chemistry_WebBook] synonym: "2-methyl-4,5-bis(hydroxymethyl)-3-hydroxypyridine" RELATED [ChemIDplus] synonym: "2-methyl-4,5-dimethylol-pyridin-3-ol" RELATED [ChEBI] synonym: "3-hydroxy-2-picoline-4,5-dimethanol" RELATED [ChemIDplus] synonym: "3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine" RELATED [ChEBI] synonym: "3-hydroxy-4,5-dimethylol-alpha-picoline" RELATED [NIST_Chemistry_WebBook] synonym: "4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol" RELATED [ChEBI] synonym: "4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol" EXACT IUPAC_NAME [IUPAC] synonym: "5-hydroxy-6-methyl-3,4-pyridinedimethanol" RELATED [NIST_Chemistry_WebBook] synonym: "piridossina" RELATED [HMDB] synonym: "pyridoxina" RELATED INN [WHO_MedNet] synonym: "pyridoxine" EXACT [UniProt] synonym: "pyridoxine" RELATED INN [WHO_MedNet] synonym: "pyridoxinum" RELATED INN [WHO_MedNet] synonym: "Pyridoxol" RELATED [KEGG_COMPOUND] synonym: "pyridoxolum" RELATED [HMDB] synonym: "vitamin B6" RELATED [NIST_Chemistry_WebBook] xref: AGR:IND607198670 {source="Europe PMC"} xref: Beilstein:139854 {source="Beilstein"} xref: CAS:65-23-6 {source="NIST Chemistry WebBook"} xref: CAS:65-23-6 {source="KEGG COMPOUND"} xref: CAS:65-23-6 {source="ChemIDplus"} xref: Chemspider:1025 xref: Drug_Central:2836 {source="DrugCentral"} xref: DrugBank:DB00165 xref: FooDB:FDB000574 xref: Gmelin:563676 {source="Gmelin"} xref: HMDB:HMDB0000239 xref: KEGG:C00314 xref: KEGG:D08454 xref: KNApSAcK:C00001551 xref: LINCS:LSM-5324 xref: MetaCyc:PYRIDOXINE xref: PDBeChem:UEG xref: PMID:10687314 {source="Europe PMC"} xref: PMID:10894227 {source="Europe PMC"} xref: PMID:11562405 {source="Europe PMC"} xref: PMID:12640345 {source="Europe PMC"} xref: PMID:12768081 {source="Europe PMC"} xref: PMID:13046427 {source="Europe PMC"} xref: PMID:15132238 {source="Europe PMC"} xref: PMID:15369738 {source="Europe PMC"} xref: PMID:15756083 {source="Europe PMC"} xref: PMID:16236150 {source="Europe PMC"} xref: PMID:16277693 {source="Europe PMC"} xref: PMID:16690736 {source="Europe PMC"} xref: PMID:17044573 {source="Europe PMC"} xref: PMID:22932811 {source="Europe PMC"} xref: PMID:24035968 {source="Europe PMC"} xref: PMID:24601602 {source="Europe PMC"} xref: PMID:2580028 {source="Europe PMC"} xref: PMID:27113583 {source="Europe PMC"} xref: PMID:2885064 {source="Europe PMC"} xref: PMID:31093449 {source="Europe PMC"} xref: PMID:32105687 {source="Europe PMC"} xref: PMID:33549283 {source="Europe PMC"} xref: PMID:33665688 {source="Europe PMC"} xref: PMID:3710434 {source="Europe PMC"} xref: PMID:559690 {source="Europe PMC"} xref: PMID:6624427 {source="Europe PMC"} xref: PMID:6801073 {source="Europe PMC"} xref: PMID:9625217 {source="Europe PMC"} xref: Reaxys:139854 {source="Reaxys"} xref: Wikipedia:Pyridoxine is_a: CHEBI:27306 ! vitamin B6 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H11NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LXNHXLLTXMVWPM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "169.180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "169.07389" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1=C(O)C(CO)=C(CO)C=N1" xsd:string [Term] id: CHEBI:167164 name: mineral nutrient namespace: chebi_ontology def: "A mineral that is an inorganic nutrient which must be ingested and absorbed in adequate amounts to satisfy a wide range of essential metabolic and/or structural functions in the human body" [] def: "A mineral that is an inorganic nutrient which must be ingested and absorbed in adequate amounts to satisfy a wide range of essential metabolic and/or structural functions in the human body." [] subset: 3_STAR synonym: "essential mineral, element" EXACT [] synonym: "mineral nutrient" EXACT [ChEBI] synonym: "mineral nutrients" RELATED [ChEBI] synonym: "nutrient mineral" RELATED [ChEBI] synonym: "nutrient minerals" RELATED [ChEBI] xref: Wikipedia:Mineral_(nutrient) is_a: CDNO:0000001 ! dietary chemical component [Term] id: CHEBI:16726 name: cyanidin 3-O-rutinoside chloride namespace: chebi_ontology alt_id: CHEBI:14039 alt_id: CHEBI:23431 alt_id: CHEBI:3976 def: "A member of the class of anthocyanin chlorides that has cyanidin 3-O-rutinoside as the cationic counterpart." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside chloride" EXACT IUPAC_NAME [IUPAC] synonym: "Antirrhinin" RELATED [ChemIDplus] synonym: "Cyanidin 3-rutinoside" RELATED [KEGG_COMPOUND] synonym: "Cyanidin-3-rhamnoglucoside chloride" RELATED [ChemIDplus] synonym: "Cyanidin-3-rhamnoglucoside chloride" RELATED [KEGG_COMPOUND] synonym: "Keracyanin" RELATED [KEGG_COMPOUND] synonym: "Prunicyanin" RELATED [ChemIDplus] synonym: "Sambucin" RELATED [ChemIDplus] xref: CAS:18719-76-1 {source="KEGG COMPOUND"} xref: CAS:18719-76-1 {source="ChemIDplus"} xref: KEGG:C04491 xref: KEGG:D08097 xref: KNApSAcK:C00002376 is_a: CHEBI:38698 ! anthocyanin chlorides property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H31ClO15" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ADZHXBNWNZIHIX-XYGAWYNKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "630.97900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "630.13515" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:167695 name: Punicalagin namespace: chebi_ontology subset: 2_STAR synonym: "6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone" EXACT IUPAC_NAME [SUBMITTER] xref: Chemspider:29272136 is_a: CHEBI:23909 ! ellagitannin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C48H28O30" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZJVUMAFASBFUBG-UYMKNUMKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1084.722" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1084.06654" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1O[C@H]2[C@@H]3OC(=O)C4=C(C(O)=C(O)C(=C4)O)C=5C(O)=C(O)C(=CC5C(O[C@H]3C(O)O[C@@H]2COC(=O)C6=C(C(O)=C(O)C(=C6)O)C7=C8C=9C%10=C(C(C%11=C1C=C(O)C(=C%11O)O)=C(O)C(O)=C%10OC8=O)C(=O)OC9C(O)=C7O)=O)O" xsd:string [Term] id: CHEBI:167696 name: Punicalin namespace: chebi_ontology subset: 2_STAR synonym: "3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone" EXACT IUPAC_NAME [SUBMITTER] synonym: "Punicalin" RELATED [] xref: Chemspider:4534655 is_a: CHEBI:23909 ! ellagitannin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C34H22O22" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34?/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IQHIEHIKNWLKFB-OBOTWMKHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "782.528" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "782.06027" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(=C3)O)C4=C5C=6C7=C(C(C8=C1C=C(O)C(=C8O)O)=C(O)C(O)=C7OC5=O)C(=O)OC6C(O)=C4O" xsd:string [Term] id: CHEBI:16778 name: apigenin 7-O-beta-D-glucoside namespace: chebi_ontology alt_id: CHEBI:12252 alt_id: CHEBI:20780 alt_id: CHEBI:2282 def: "A glycosyloxyflavone that is apigenin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage." [] subset: 3_STAR synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" RELATED [ChEBI] synonym: "7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [KEGG_COMPOUND] synonym: "7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone" RELATED [KEGG_COMPOUND] synonym: "apigenin 7-O-beta-D-glucoside" EXACT [ChemIDplus] synonym: "apigenin 7-O-beta-D-glucoside" RELATED [] synonym: "Apigenin 7-O-glucoside" RELATED [KEGG_COMPOUND] synonym: "Apigetrin" RELATED [KEGG_COMPOUND] synonym: "Cosmetin" RELATED [KEGG_COMPOUND] synonym: "Cosmosiin" RELATED [KEGG_COMPOUND] synonym: "Cosmosioside" RELATED [ChemIDplus] xref: CAS:578-74-5 {source="KEGG COMPOUND"} xref: CAS:578-74-5 {source="ChemIDplus"} xref: HMDB:HMDB0037340 xref: KEGG:C04608 xref: KNApSAcK:C00001017 xref: LINCS:LSM-2286 xref: MetaCyc:APIGENIN-7-O-BETA-D-GLUCOSIDE xref: PMID:17186490 {source="Europe PMC"} xref: PMID:19112896 {source="Europe PMC"} xref: PMID:21656359 {source="Europe PMC"} xref: PMID:21756194 {source="Europe PMC"} xref: Reaxys:65669 {source="Reaxys"} xref: Wikipedia:Apigetrin is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H20O10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KMOUJOKENFFTPU-QNDFHXLGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "432.378" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "432.10565" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=2C(C(C=C(O1)C=3C=CC(O)=CC3)=O)=C(C=C(C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O" xsd:string [Term] id: CHEBI:16786 name: vestitone namespace: chebi_ontology alt_id: CHEBI:15307 alt_id: CHEBI:27284 alt_id: CHEBI:9972 def: "A hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 7 and 2' and a methoxy group at position 4'." [] subset: 3_STAR synonym: "(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "(3R)-vestitol" RELATED [ChEBI] synonym: "(3R)-vestitone" RELATED [UniProt] synonym: "2,3-Dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "7,2'-Dihydroxy-4'-methoxyisoflavanone" RELATED [ChEBI] synonym: "Vestitone" EXACT [KEGG_COMPOUND] xref: CAS:158112-50-6 {source="KEGG COMPOUND"} xref: CAS:66211-83-4 {source="ChemIDplus"} xref: CAS:66211-83-4 {source="KEGG COMPOUND"} xref: HMDB:HMDB0031620 xref: KEGG:C00786 xref: KNApSAcK:C00002584 xref: LIPID_MAPS_instance:LMPK12050462 {source="LIPID MAPS"} xref: MetaCyc:VESTITONE xref: PMID:20079815 {source="Europe PMC"} xref: PMID:22117168 {source="Europe PMC"} xref: Reaxys:19983204 {source="Reaxys"} is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H14O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WQCJOKYOIJVEFN-ZDUSSCGKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "286.27940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.08412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1" xsd:string [Term] id: CHEBI:16793 name: mercury(2+) namespace: chebi_ontology alt_id: CHEBI:13370 alt_id: CHEBI:25199 alt_id: CHEBI:25200 alt_id: CHEBI:49640 alt_id: CHEBI:5714 subset: 3_STAR synonym: "Hg(2+)" RELATED [UniProt] synonym: "Hg(2+)" RELATED [IUPAC] synonym: "Hg2+" RELATED [KEGG_COMPOUND] synonym: "Mercuric ion" RELATED [KEGG_COMPOUND] synonym: "mercuric ion" RELATED [ChEBI] synonym: "MERCURY (II) ION" RELATED [PDBeChem] synonym: "mercury(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "mercury(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "mercury(2+) ion" RELATED [ChEBI] synonym: "mercury(II)" RELATED [ChEBI] synonym: "mercury(II) cation" EXACT IUPAC_NAME [IUPAC] synonym: "mercury(II) cation" RELATED [ChEBI] xref: KEGG:C00703 xref: PDBeChem:HG xref: UM-BBD_compID:c0096 {source="UM-BBD"} is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Hg" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Hg/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BQPIGGFYSBELGY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "200.59000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "201.96955" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Hg++]" xsd:string [Term] id: CHEBI:16811 name: methionine namespace: chebi_ontology alt_id: CHEBI:14590 alt_id: CHEBI:25229 alt_id: CHEBI:6829 def: "A sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4." [] subset: 3_STAR synonym: "2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC] synonym: "2-amino-4-(methylthio)butanoic acid" RELATED [JCBN] synonym: "2-Amino-4-(methylthio)butyric acid" RELATED [KEGG_COMPOUND] synonym: "alpha-amino-gamma-methylmercaptobutyric acid" RELATED [NIST_Chemistry_WebBook] synonym: "DL-Methionine" RELATED [KEGG_DRUG] synonym: "Hmet" RELATED [IUPAC] synonym: "M" RELATED [ChEBI] synonym: "Met" RELATED [ChEBI] synonym: "Methionin" RELATED [ChEBI] synonym: "Methionine" EXACT [KEGG_COMPOUND] synonym: "methionine" EXACT IUPAC_NAME [IUPAC] synonym: "methionine" EXACT [ChEBI] synonym: "metionina" RELATED [ChEBI] synonym: "Racemethionine" RELATED [KEGG_DRUG] xref: Beilstein:636185 {source="Beilstein"} xref: CAS:59-51-8 {source="NIST Chemistry WebBook"} xref: CAS:59-51-8 {source="ChemIDplus"} xref: CAS:59-51-8 {source="KEGG COMPOUND"} xref: Gmelin:3117 {source="Gmelin"} xref: KEGG:C01733 xref: KEGG:D04983 xref: PMID:16702333 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: PMID:2543976 {source="Europe PMC"} xref: Reaxys:636185 {source="Reaxys"} xref: UM-BBD_compID:c0094 {source="UM-BBD"} xref: Wikipedia:Methionine is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11NO2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FFEARJCKVFRZRR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "149.21238" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "149.05105" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSCCC(N)C(O)=O" xsd:string [Term] id: CHEBI:16832 name: kievitone namespace: chebi_ontology alt_id: CHEBI:14493 alt_id: CHEBI:24984 alt_id: CHEBI:6135 def: "A hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 5, 7, 2' and 4' and a prenyl group at position 8." [] subset: 3_STAR synonym: "3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "Kievitone" EXACT [KEGG_COMPOUND] synonym: "kievitone" EXACT [UniProt] xref: AGR:IND23253127 {source="Europe PMC"} xref: AGR:IND44293716 {source="Europe PMC"} xref: CAS:40105-60-0 {source="KEGG COMPOUND"} xref: HMDB:HMDB0034213 xref: KEGG:C01590 xref: KNApSAcK:C00002541 xref: LIPID_MAPS_instance:LMPK12050479 {source="LIPID MAPS"} xref: MetaCyc:KIEVITONE-CPD xref: PMID:16665944 {source="Europe PMC"} xref: PMID:21133423 {source="Europe PMC"} xref: PMID:7794275 {source="Europe PMC"} is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H20O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MERHMOCEIBOOMA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "356.36920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "356.12599" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O" xsd:string [Term] id: CHEBI:16856 name: glutathione namespace: chebi_ontology alt_id: CHEBI:12402 alt_id: CHEBI:14327 alt_id: CHEBI:24334 alt_id: CHEBI:42873 alt_id: CHEBI:43049 alt_id: CHEBI:5437 def: "A tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine." [] subset: 3_STAR synonym: "5-L-Glutamyl-L-cysteinylglycine" RELATED [KEGG_COMPOUND] synonym: "gamma-L-Glutamyl-L-cysteinyl-glycine" RELATED [KEGG_COMPOUND] synonym: "Glutathione" EXACT [KEGG_COMPOUND] synonym: "Glutathione-SH" RELATED [HMDB] synonym: "GSH" RELATED [KEGG_COMPOUND] synonym: "L-gamma-glutamyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC] synonym: "N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine" RELATED [KEGG_COMPOUND] synonym: "Reduced glutathione" RELATED [KEGG_COMPOUND] xref: CAS:70-18-8 {source="ChemIDplus"} xref: CAS:70-18-8 {source="KEGG COMPOUND"} xref: Chemspider:111188 xref: Drug_Central:1312 {source="DrugCentral"} xref: DrugBank:DB00143 xref: FooDB:FDB001498 xref: HMDB:HMDB0000125 xref: KEGG:C00051 xref: KEGG:D00014 xref: KNApSAcK:C00001518 xref: MetaCyc:GLUTATHIONE xref: PDBeChem:GSH xref: PMID:10577998 {source="Europe PMC"} xref: PMID:1362956 {source="Europe PMC"} xref: PMID:14988435 {source="Europe PMC"} xref: PMID:16112416 {source="Europe PMC"} xref: PMID:16316931 {source="Europe PMC"} xref: PMID:16391576 {source="Europe PMC"} xref: PMID:16404476 {source="Europe PMC"} xref: PMID:16621738 {source="Europe PMC"} xref: PMID:16650398 {source="Europe PMC"} xref: PMID:16780237 {source="Europe PMC"} xref: PMID:16877380 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:19580823 {source="Europe PMC"} xref: PMID:4200890 {source="Europe PMC"} xref: PMID:4745654 {source="Europe PMC"} xref: PMID:8207209 {source="Europe PMC"} xref: Reaxys:1729812 {source="Reaxys"} xref: Wikipedia:Glutathione is_a: CHEBI:33261 ! organosulfur compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H17N3O6S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RWSXRVCMGQZWBV-WDSKDSINSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "307.320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "307.08381" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O" xsd:string [Term] id: CHEBI:16914 name: salicylic acid namespace: chebi_ontology alt_id: CHEBI:26597 alt_id: CHEBI:45521 alt_id: CHEBI:9006 def: "A monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves." [] subset: 3_STAR synonym: "2-carboxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "2-HYDROXYBENZOIC ACID" RELATED [PDBeChem] synonym: "2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-hydroxybenzoic acid" RELATED [] synonym: "o-carboxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "o-Hydroxybenzoic acid" RELATED [KEGG_COMPOUND] synonym: "o-hydroxybenzoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Salicylic acid" EXACT [KEGG_COMPOUND] xref: Beilstein:774890 {source="Beilstein"} xref: CAS:69-72-7 {source="KEGG COMPOUND"} xref: CAS:69-72-7 {source="ChemIDplus"} xref: CAS:69-72-7 {source="NIST Chemistry WebBook"} xref: Drug_Central:2416 {source="DrugCentral"} xref: DrugBank:DB00936 xref: Gmelin:3418 {source="Gmelin"} xref: HMDB:HMDB0001895 xref: KEGG:C00805 xref: KEGG:D00097 xref: KNApSAcK:C00000206 xref: LINCS:LSM-4763 xref: MetaCyc:CPD-110 xref: PDBeChem:SAL xref: PMID:11016405 {source="Europe PMC"} xref: PMID:12865403 {source="Europe PMC"} xref: PMID:1650428 {source="Europe PMC"} xref: PMID:19400653 {source="Europe PMC"} xref: PMID:19816125 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:29079364 {source="Europe PMC"} xref: PMID:32807953 {source="Europe PMC"} xref: PMID:3425858 {source="Europe PMC"} xref: Reaxys:774890 {source="Reaxys"} xref: Wikipedia:Salicylic_Acid is_a: CHEBI:24676 ! hydroxybenzoic acid is_a: CHEBI:64709 ! organic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YGSDEFSMJLZEOE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.12070" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.03169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1ccccc1O" xsd:string [Term] id: CHEBI:16933 name: ergosterol namespace: chebi_ontology alt_id: CHEBI:14214 alt_id: CHEBI:23942 alt_id: CHEBI:42264 alt_id: CHEBI:4825 def: "A phytosterol consisting of ergostane having double bonds at the 5,6-, 7,8- and 22,23-positions as well as a 3beta-hydroxy group." [] subset: 3_STAR synonym: "(22E)-ergosta-5,7,22-trien-3beta-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(22E,24S)-24-methylcholesta-5,7,22-trien-3beta-ol" RELATED [JCBN] synonym: "ERGOSTEROL" EXACT [PDBeChem] synonym: "Ergosterol" EXACT [KEGG_COMPOUND] synonym: "ergosterol" EXACT [UniProt] synonym: "Provitamin D2" RELATED [KEGG_COMPOUND] xref: Beilstein:2338604 {source="Beilstein"} xref: CAS:57-87-4 {source="KEGG COMPOUND"} xref: CAS:57-87-4 {source="NIST Chemistry WebBook"} xref: CAS:57-87-4 {source="ChemIDplus"} xref: DrugBank:DB04038 xref: KEGG:C01694 xref: KNApSAcK:C00003652 xref: KNApSAcK:C00023755 xref: LIPID_MAPS_instance:LMST01030093 {source="LIPID MAPS"} xref: PDBeChem:ERG xref: Reaxys:2338604 {source="Reaxys"} is_a: CHEBI:26125 ! phytosterols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H44O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DNVPQKQSNYMLRS-APGDWVJJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "396.64836" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "396.33922" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@H](C)C(C)C" xsd:string [Term] id: CHEBI:16954 name: vitexin namespace: chebi_ontology alt_id: CHEBI:10012 alt_id: CHEBI:15315 alt_id: CHEBI:27308 def: "An apigenin flavone glycoside, which is found in the passion flower, bamboo leaves and pearl millet" [] subset: 3_STAR synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC] synonym: "Apigenin 8-C-glucoside" RELATED [KEGG_COMPOUND] synonym: "apigenin 8-C-glucoside" RELATED [IUBMB] synonym: "Vitexin" EXACT [KEGG_COMPOUND] xref: CAS:3681-93-4 {source="KEGG COMPOUND"} xref: CAS:3681-93-4 {source="ChemIDplus"} xref: KEGG:C01460 xref: KNApSAcK:C00001110 xref: LIPID_MAPS_instance:LMPK12110194 {source="LIPID MAPS"} xref: MetaCyc:VITEXIN xref: PMID:21809948 {source="Europe PMC"} xref: PMID:22408451 {source="Europe PMC"} xref: PMID:22683902 {source="Europe PMC"} xref: PMID:22941432 {source="Europe PMC"} xref: PMID:23099258 {source="Europe PMC"} xref: Reaxys:67796 {source="Reaxys"} xref: Wikipedia:Vitexin is_a: CHEBI:18388 ! apigenin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H20O10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SGEWCQFRYRRZDC-VPRICQMDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "432.37750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "432.10565" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1" xsd:string [Term] id: CHEBI:16966 name: heteroglycan namespace: chebi_ontology alt_id: CHEBI:14394 alt_id: CHEBI:24534 alt_id: CHEBI:5688 def: "A polysaccharide composed of two or more different types of monosaccharides," [] subset: 3_STAR synonym: "Heteroglycan" EXACT [KEGG_COMPOUND] synonym: "heteroglycans" RELATED [ChEBI] synonym: "Heteropolysaccharide" RELATED [KEGG_COMPOUND] xref: KEGG:C01923 is_a: CDNO:0000031 ! gum [Term] id: CHEBI:16995 name: oxalic acid namespace: chebi_ontology alt_id: CHEBI:25730 alt_id: CHEBI:44583 alt_id: CHEBI:7811 def: "An alpha,omega-dicarboxylic acid that is ethane substituted by carboxyl groups at positions 1 and 2." [] subset: 3_STAR synonym: "Ethandisaeure" RELATED [ChEBI] synonym: "ethane-1,2-dioic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Ethanedioic acid" RELATED [KEGG_COMPOUND] synonym: "H2ox" RELATED [IUPAC] synonym: "HOOCCOOH" RELATED [NIST_Chemistry_WebBook] synonym: "OXALIC ACID" EXACT [PDBeChem] synonym: "Oxalic acid" EXACT [KEGG_COMPOUND] synonym: "oxalic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Oxalsaeure" RELATED [ChEBI] xref: Beilstein:385686 {source="Beilstein"} xref: CAS:144-62-7 {source="KEGG COMPOUND"} xref: CAS:144-62-7 {source="NIST Chemistry WebBook"} xref: CAS:144-62-7 {source="ChemIDplus"} xref: DrugBank:DB03902 xref: Gmelin:2208 {source="Gmelin"} xref: HMDB:HMDB0002329 xref: KEGG:C00209 xref: KNApSAcK:C00001198 xref: LIPID_MAPS_instance:LMFA01170031 {source="LIPID MAPS"} xref: MetaCyc:OXALATE xref: PDBeChem:OXD xref: PMID:15587083 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: Reaxys:385686 {source="Reaxys"} xref: Wikipedia:Oxalic_acid is_a: CHEBI:64709 ! organic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MUBZPKHOEPUJKR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "90.03490" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.99531" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C(O)=O" xsd:string [Term] id: CHEBI:16997 name: propane-1,2-diol namespace: chebi_ontology alt_id: CHEBI:14899 alt_id: CHEBI:8469 def: "The simplest member of the class of propane-1,2-diols, consisting of propane in which a hydrogen at position 1 and a hydrogen at position 2 are substituted by hydroxy groups. A colourless, viscous, hygroscopic, low-melting (-59degreeC) and high-boiling (188degreeC) liquid with low toxicity, it is used as a solvent, emulsifying agent, and antifreeze." [] subset: 3_STAR synonym: "1,2-dihydroxypropane" RELATED [ChemIDplus] synonym: "1,2-Propanediol" RELATED [KEGG_COMPOUND] synonym: "1,2-Propylenglykol" RELATED [ChemIDplus] synonym: "2-hydroxypropanol" RELATED [ChemIDplus] synonym: "alpha-propyleneglycol" RELATED [ChemIDplus] synonym: "CH3CH(OH)CH2OH" RELATED [ChEBI] synonym: "HOCH2CH(OH)CH3" RELATED [ChEBI] synonym: "HOCH2CH(OH)Me" RELATED [ChEBI] synonym: "isopropylene glycol" RELATED [ChemIDplus] synonym: "MeCH(OH)CH2OH" RELATED [ChEBI] synonym: "methyl glycol" RELATED [ChEBI] synonym: "methylethyl glycol" RELATED [ChemIDplus] synonym: "methylethylene glycol" RELATED [ChemIDplus] synonym: "monopropylene glycol" RELATED [ChemIDplus] synonym: "PPD" RELATED [ChEBI] synonym: "Propane-1,2-diol" EXACT [KEGG_COMPOUND] synonym: "propane-1,2-diol" EXACT [UniProt] synonym: "propane-1,2-diol" EXACT IUPAC_NAME [IUPAC] synonym: "propane-1,2-diol" RELATED [] synonym: "Propylene glycol" RELATED [KEGG_COMPOUND] xref: CAS:57-55-6 {source="ChemIDplus"} xref: CAS:57-55-6 {source="NIST Chemistry WebBook"} xref: CAS:57-55-6 {source="KEGG COMPOUND"} xref: Drug_Central:4024 {source="DrugCentral"} xref: DrugBank:DB01839 xref: HMDB:HMDB0001881 xref: KEGG:C00583 xref: KEGG:D00078 xref: KNApSAcK:C00007410 xref: LINCS:LSM-36856 xref: PMID:15665701 {source="Europe PMC"} xref: PMID:16078503 {source="Europe PMC"} xref: PMID:18346395 {source="Europe PMC"} xref: PMID:18845115 {source="Europe PMC"} xref: PMID:21616561 {source="Europe PMC"} xref: PPDB:1304 xref: Reaxys:1340498 {source="Reaxys"} xref: VSDB:1304 xref: Wikipedia:Propylene_glycol is_a: CHEBI:26191 ! polyol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DNIAPMSPPWPWGF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "76.09442" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "76.05243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(O)CO" xsd:string [Term] id: CHEBI:17015 name: riboflavin namespace: chebi_ontology alt_id: CHEBI:15044 alt_id: CHEBI:27299 alt_id: CHEBI:45214 alt_id: CHEBI:529204 alt_id: CHEBI:8843 def: "D-Ribitol in which the hydroxy group at position 5 is substituted by a 7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl moiety. It is a nutritional factor found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables, but the richest natural source is yeast. The free form occurs only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin-adenine dinucleotide." [] subset: 3_STAR synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC] synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol" RELATED [NIST_Chemistry_WebBook] synonym: "5-deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol" RELATED [ChEBI] synonym: "6,7-dimethyl-9-D-ribitylisoalloxazine" RELATED [ChemIDplus] synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione" RELATED [ChEBI] synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)isoalloxazine" RELATED [ChemIDplus] synonym: "7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4(3H,10H)-dione" RELATED [IUPAC] synonym: "7,8-dimethyl-10-ribitylisoalloxazine" RELATED [KEGG_COMPOUND] synonym: "Aqua-Flave" RELATED BRAND_NAME [ChemIDplus] synonym: "Beflavin" RELATED BRAND_NAME [ChemIDplus] synonym: "Beflavine" RELATED BRAND_NAME [ChemIDplus] synonym: "Bisulase" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Dermadram" RELATED BRAND_NAME [ChemIDplus] synonym: "E101" RELATED [ChEBI] synonym: "Fiboflavin" RELATED BRAND_NAME [ChemIDplus] synonym: "Flavaxin" RELATED BRAND_NAME [ChemIDplus] synonym: "Flavin Bb" RELATED BRAND_NAME [ChemIDplus] synonym: "Flaxain" RELATED BRAND_NAME [ChemIDplus] synonym: "Hyflavin" RELATED BRAND_NAME [ChemIDplus] synonym: "lactoflavin" RELATED [KEGG_COMPOUND] synonym: "riboflavin" RELATED INN [WHO_MedNet] synonym: "riboflavin (vit B2)" RELATED [DrugCentral] synonym: "riboflavina" RELATED INN [WHO_MedNet] synonym: "riboflavine" RELATED INN [WHO_MedNet] synonym: "riboflavinum" RELATED INN [WHO_MedNet] synonym: "Vitamin B2" RELATED [KEGG_COMPOUND] synonym: "vitamin B2" RELATED [ChEBI] synonym: "vitamin G" RELATED [DrugBank] synonym: "vitasan B2" RELATED [ChemIDplus] xref: Beilstein:97831 {source="Beilstein"} xref: CAS:83-88-5 {source="NIST Chemistry WebBook"} xref: CAS:83-88-5 {source="ChemIDplus"} xref: CAS:83-88-5 {source="KEGG COMPOUND"} xref: Chemspider:431981 xref: Drug_Central:2834 {source="DrugCentral"} xref: DrugBank:DB00140 xref: FooDB:FDB012160 xref: HMDB:HMDB0000244 xref: KEGG:C00255 xref: KEGG:D00050 xref: KNApSAcK:C00001552 xref: LINCS:LSM-4084 xref: MetaCyc:RIBOFLAVIN xref: Patent:US2807611 xref: Patent:US2876169 xref: PDBeChem:RBF xref: PMID:10566553 {source="Europe PMC"} xref: PMID:11399071 {source="Europe PMC"} xref: PMID:11606856 {source="Europe PMC"} xref: PMID:12083520 {source="Europe PMC"} xref: PMID:12354259 {source="Europe PMC"} xref: PMID:12927541 {source="Europe PMC"} xref: PMID:14963913 {source="Europe PMC"} xref: PMID:16273338 {source="Europe PMC"} xref: PMID:16460756 {source="Europe PMC"} xref: PMID:16658098 {source="Europe PMC"} xref: PMID:182198 {source="Europe PMC"} xref: PMID:18832377 {source="Europe PMC"} xref: PMID:19169240 {source="Europe PMC"} xref: PMID:19212411 {source="Europe PMC"} xref: PMID:19854891 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:2369885 {source="Europe PMC"} xref: PMID:23818044 {source="Europe PMC"} xref: PMID:24643482 {source="Europe PMC"} xref: PMID:24816110 {source="Europe PMC"} xref: PMID:25108762 {source="Europe PMC"} xref: PMID:25468971 {source="Europe PMC"} xref: PMID:25887755 {source="Europe PMC"} xref: PMID:2631092 {source="Europe PMC"} xref: PMID:29937405 {source="Europe PMC"} xref: PMID:3142982 {source="Europe PMC"} xref: PMID:33154451 {source="Europe PMC"} xref: PMID:33304888 {source="Europe PMC"} xref: PMID:33886098 {source="Europe PMC"} xref: PMID:33892358 {source="Europe PMC"} xref: PMID:34156642 {source="Europe PMC"} xref: PMID:3592624 {source="Europe PMC"} xref: PMID:3878498 {source="Europe PMC"} xref: PMID:4019261 {source="Europe PMC"} xref: PMID:6475825 {source="Europe PMC"} xref: PMID:6546833 {source="Europe PMC"} xref: PMID:6650303 {source="Europe PMC"} xref: PMID:7101408 {source="Europe PMC"} xref: PMID:7883462 {source="Europe PMC"} xref: PMID:8487103 {source="Europe PMC"} xref: PMID:8604671 {source="Europe PMC"} xref: PMID:8678471 {source="Europe PMC"} xref: PMID:8976642 {source="Europe PMC"} xref: PMID:9184778 {source="Europe PMC"} xref: PMID:9808225 {source="Europe PMC"} xref: PMID:9874201 {source="Europe PMC"} xref: Reaxys:97831 {source="Reaxys"} xref: Wikipedia:Riboflavin is_a: CHEBI:176838 ! vitamin B2 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H20N4O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AUNGANRZJHBGPY-SCRDCRAPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "376.369" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "376.13828" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1" xsd:string [Term] id: CHEBI:17020 name: glucomannan namespace: chebi_ontology alt_id: CHEBI:11105 alt_id: CHEBI:11106 alt_id: CHEBI:18834 alt_id: CHEBI:24263 alt_id: CHEBI:283 alt_id: CHEBI:5410 def: "A heteroglycan consisting of beta-(1->4)-linked D-glucose (G) and D-mannose (M) in a proportion of 5:8. The basic polymeric repeating unit has the pattern: GGMMGMMMMMGGM, with branching through beta-(1->3)- and beta-(1->6)-glucosyl linkages. Acetate groups are present on C-6 every 9-19 units of the main chain." [] subset: 3_STAR synonym: "(Glucomannan)n" RELATED [KEGG_COMPOUND] synonym: "(Glucomannan)n+1" RELATED [KEGG_COMPOUND] synonym: "Glucomannan" EXACT [KEGG_COMPOUND] synonym: "Glucomannoglycan" RELATED [KEGG_COMPOUND] xref: CAS:76081-94-2 {source="ChemIDplus"} xref: KEGG:C01810 xref: KEGG:C02101 xref: KEGG:G11598 xref: PMID:12356785 {source="Europe PMC"} xref: PMID:12569112 {source="Europe PMC"} xref: PMID:14983741 {source="Europe PMC"} xref: PMID:19108925 {source="Europe PMC"} xref: PMID:2840365 {source="Europe PMC"} xref: PMID:6096282 {source="Europe PMC"} xref: PMID:7872224 {source="Europe PMC"} xref: PMID:8365697 {source="Europe PMC"} xref: PMID:9742462 {source="Europe PMC"} xref: Reaxys:11315759 {source="Reaxys"} xref: Reaxys:8188346 {source="Reaxys"} is_a: CHEBI:61266 ! hemicellulose [Term] id: CHEBI:17043 name: biphenyl-2-ol namespace: chebi_ontology alt_id: CHEBI:1146 alt_id: CHEBI:11591 alt_id: CHEBI:19629 def: "A member of the class of hydroxybiphenyls that is biphenyl substituted by a hydroxy group at position 2. It is generally used as a post-harvest fungicide for citrus fruits." [] subset: 3_STAR synonym: "2-Biphenylol" RELATED [KEGG_COMPOUND] synonym: "2-Hydroxybiphenyl" RELATED [KEGG_COMPOUND] synonym: "2-Phenylphenol" RELATED [KEGG_COMPOUND] synonym: "[1,1'-biphenyl]-2-ol" EXACT IUPAC_NAME [IUPAC] synonym: "biphenyl-2-ol" EXACT [UniProt] synonym: "o-diphenylol" RELATED [ChemIDplus] synonym: "o-hydroxybiphenyl" RELATED [ChemIDplus] synonym: "o-hydroxydiphenyl" RELATED [NIST_Chemistry_WebBook] synonym: "o-phenylphenol" RELATED [ChemIDplus] synonym: "Orthophenyl phenol" RELATED [KEGG_COMPOUND] xref: CAS:90-43-7 {source="KEGG COMPOUND"} xref: CAS:90-43-7 {source="NIST Chemistry WebBook"} xref: CAS:90-43-7 {source="ChemIDplus"} xref: Drug_Central:4768 {source="DrugCentral"} xref: HMDB:HMDB0032582 xref: KEGG:C02499 xref: KEGG:D08367 xref: PMID:14753781 {source="Europe PMC"} xref: PMID:23156781 {source="Europe PMC"} xref: PMID:23665931 {source="Europe PMC"} xref: PMID:24525378 {source="Europe PMC"} xref: PPDB:1340 xref: Reaxys:606907 {source="Reaxys"} xref: UM-BBD_compID:c0269 {source="UM-BBD"} xref: Wikipedia:Biphenyl-2-ol is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H10O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LLEMOWNGBBNAJR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "170.20720" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "170.07316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccccc1-c1ccccc1" xsd:string [Term] id: CHEBI:17051 name: fluoride namespace: chebi_ontology alt_id: CHEBI:14271 alt_id: CHEBI:49593 alt_id: CHEBI:5113 subset: 3_STAR synonym: "F(-)" RELATED [IUPAC] synonym: "F-" RELATED [KEGG_COMPOUND] synonym: "Fluoride" EXACT [KEGG_COMPOUND] synonym: "fluoride" EXACT [UniProt] synonym: "fluoride" EXACT IUPAC_NAME [IUPAC] synonym: "FLUORIDE ION" RELATED [PDBeChem] synonym: "Fluoride ion" RELATED [KEGG_COMPOUND] synonym: "fluoride(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "Fluorine anion" RELATED [NIST_Chemistry_WebBook] xref: CAS:16984-48-8 {source="NIST Chemistry WebBook"} xref: CAS:16984-48-8 {source="ChemIDplus"} xref: Gmelin:14905 {source="Gmelin"} xref: KEGG:C00742 xref: PDBeChem:F is_a: CDNO:0000024 ! dietary fluorine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "F" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/FH/h1H/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KRHYYFGTRYWZRS-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "18.99840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "18.99895" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[F-]" xsd:string [Term] id: CHEBI:17113 name: erythritol namespace: chebi_ontology alt_id: CHEBI:14215 alt_id: CHEBI:23946 alt_id: CHEBI:372804 alt_id: CHEBI:44263 alt_id: CHEBI:4840 def: "The meso-diastereomer of butane-1,2,3,4-tetrol." [] subset: 3_STAR synonym: "(2R,3S)-butane-1,2,3,4-tetrol" RELATED [IUPAC] synonym: "Erythrit" RELATED [NIST_Chemistry_WebBook] synonym: "Erythrite" RELATED [KEGG_COMPOUND] synonym: "Erythritol" EXACT [KEGG_COMPOUND] synonym: "erythritol" EXACT [UniProt] synonym: "erythro-tetritol" RELATED [IUPAC] synonym: "Erythrol" RELATED [KEGG_COMPOUND] synonym: "L-erythritol" RELATED [ChEBI] synonym: "MESO-ERYTHRITOL" RELATED [PDBeChem] synonym: "meso-erythritol" EXACT IUPAC_NAME [IUPAC] synonym: "mesoerythritol" RELATED [ChemIDplus] synonym: "Phycite" RELATED [KEGG_COMPOUND] synonym: "Phycitol" RELATED [KEGG_COMPOUND] xref: Beilstein:1719753 {source="Beilstein"} xref: CAS:149-32-6 {source="ChemIDplus"} xref: CAS:149-32-6 {source="NIST Chemistry WebBook"} xref: CAS:149-32-6 {source="KEGG COMPOUND"} xref: DrugBank:DB04481 xref: Gmelin:82499 {source="Gmelin"} xref: HMDB:HMDB0002994 xref: KEGG:C00503 xref: KNApSAcK:C00001161 xref: MetaCyc:ERYTHRITOL xref: PDBeChem:MRY xref: PMCID:PMC9193570 {source="Europe PMC"} xref: PMID:12639570 {source="ChEMBL"} xref: PMID:163226 {source="Europe PMC"} xref: PMID:16901854 {source="Europe PMC"} xref: PMID:17336832 {source="Europe PMC"} xref: PMID:17979222 {source="Europe PMC"} xref: PMID:18369603 {source="Europe PMC"} xref: PMID:19632091 {source="Europe PMC"} xref: PMID:19804861 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:23421980 {source="Europe PMC"} xref: PMID:23574577 {source="Europe PMC"} xref: PMID:23890177 {source="Europe PMC"} xref: PMID:24643482 {source="Europe PMC"} xref: PMID:25108762 {source="Europe PMC"} xref: PMID:35289142 {source="Europe PMC"} xref: PMID:35364613 {source="Europe PMC"} xref: PMID:35575772 {source="Europe PMC"} xref: PMID:36276829 {source="Europe PMC"} xref: PMID:36354105 {source="Europe PMC"} xref: PMID:36478868 {source="Europe PMC"} xref: PMID:36547619 {source="Europe PMC"} xref: PMID:36615861 {source="Europe PMC"} xref: PMID:36849732 {source="Europe PMC"} xref: PMID:9862657 {source="Europe PMC"} xref: Reaxys:1735878 {source="Reaxys"} xref: Wikipedia:Erythritol is_a: CHEBI:26191 ! polyol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UNXHWFMMPAWVPI-ZXZARUISSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "122.11980" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.05791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H](O)[C@H](O)CO" xsd:string [Term] id: CHEBI:17151 name: xylitol namespace: chebi_ontology alt_id: CHEBI:10078 alt_id: CHEBI:15328 alt_id: CHEBI:253147 alt_id: CHEBI:27339 alt_id: CHEBI:46522 alt_id: CHEBI:60939 def: "A pentitol (five-carbon sugar alcohol) having meso-configuration, being derived from xylose by reduction of the carbonyl group." [] subset: 3_STAR synonym: "(2R,3R,4S)-Pentane-1,2,3,4,5-pentaol" RELATED [ChEMBL] synonym: "(2R,3r,4S)-pentane-1,2,3,4,5-pentol" EXACT IUPAC_NAME [IUPAC] synonym: "D-XYLITOL" RELATED [PDBeChem] synonym: "L-xylitol" RELATED [ChEBI] synonym: "meso-xylitol" EXACT IUPAC_NAME [IUPAC] synonym: "Xylit" RELATED [ChEBI] synonym: "xylite" RELATED [NIST_Chemistry_WebBook] synonym: "Xylitol" EXACT [KEGG_COMPOUND] synonym: "xylitol" EXACT [UniProt] xref: Beilstein:1720523 {source="ChemIDplus"} xref: CAS:87-99-0 {source="NIST Chemistry WebBook"} xref: CAS:87-99-0 {source="ChemIDplus"} xref: CAS:87-99-0 {source="KEGG COMPOUND"} xref: Drug_Central:4604 {source="DrugCentral"} xref: DrugBank:DB01904 xref: Gmelin:82893 {source="Gmelin"} xref: HMDB:HMDB0002917 xref: KEGG:C00379 xref: KEGG:D00061 xref: MetaCyc:XYLITOL xref: PDBeChem:XYL xref: PMID:11154411 {source="Europe PMC"} xref: PMID:11163479 {source="Europe PMC"} xref: PMID:12061879 {source="ChEMBL"} xref: PMID:15377394 {source="Europe PMC"} xref: PMID:16708791 {source="Europe PMC"} xref: PMID:16901854 {source="Europe PMC"} xref: PMID:17216457 {source="Europe PMC"} xref: PMID:17216458 {source="Europe PMC"} xref: PMID:17336832 {source="Europe PMC"} xref: PMID:17979222 {source="Europe PMC"} xref: PMID:18316079 {source="Europe PMC"} xref: PMID:20030329 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: PMID:22791282 {source="Europe PMC"} xref: PMID:23247825 {source="Europe PMC"} xref: PMID:23287496 {source="Europe PMC"} xref: PMID:23338824 {source="Europe PMC"} xref: PMID:23589387 {source="Europe PMC"} xref: PMID:23597921 {source="Europe PMC"} xref: PMID:23615861 {source="Europe PMC"} xref: PMID:23796483 {source="Europe PMC"} xref: PMID:23916161 {source="Europe PMC"} xref: PMID:23957303 {source="Europe PMC"} xref: PMID:24012734 {source="Europe PMC"} xref: PMID:24643482 {source="Europe PMC"} xref: PMID:25108762 {source="Europe PMC"} xref: Reaxys:1720523 {source="Reaxys"} xref: Wikipedia:Xylitol is_a: CHEBI:26191 ! polyol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HEBKCHPVOIAQTA-SCDXWVJYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.14580" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.06847" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H](O)[C@@H](O)[C@H](O)CO" xsd:string [Term] id: CHEBI:17164 name: stachyose namespace: chebi_ontology alt_id: CHEBI:15105 alt_id: CHEBI:26749 alt_id: CHEBI:9248 def: "A tetrasaccharide consisting of sucrose having an alpha-D-galactosyl-(1->6)-alpha-D-galactosyl moiety attached at the 6-position of the glucose." [] subset: 3_STAR synonym: "alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN] synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "O-alpha-D-galactopyranosyl-(1->6)o-alpha-D-galactopyranosyl-(1->6)O-alpha-D-galactopyranosyl-beta-D-fructofuranoside" RELATED [ChEBI] synonym: "Stachyose" EXACT [KEGG_COMPOUND] synonym: "stachyose" EXACT [UniProt] xref: CAS:10094-58-3 {source="KEGG COMPOUND"} xref: CAS:470-55-3 {source="KEGG COMPOUND"} xref: CAS:470-55-3 {source="ChemIDplus"} xref: HMDB:HMDB0003553 xref: KEGG:C01613 xref: KEGG:G00278 xref: KNApSAcK:C00001150 xref: PMID:10334866 {source="Europe PMC"} xref: PMID:10652123 {source="Europe PMC"} xref: PMID:11789231 {source="Europe PMC"} xref: PMID:1255266 {source="Europe PMC"} xref: PMID:12801075 {source="Europe PMC"} xref: PMID:16656948 {source="Europe PMC"} xref: PMID:16658766 {source="Europe PMC"} xref: PMID:16666190 {source="Europe PMC"} xref: PMID:16668659 {source="Europe PMC"} xref: PMID:18970754 {source="Europe PMC"} xref: PMID:21421343 {source="Europe PMC"} xref: PMID:7524207 {source="Europe PMC"} xref: PMID:8479952 {source="Europe PMC"} xref: PMID:8528153 {source="Europe PMC"} xref: PMID:9629861 {source="Europe PMC"} xref: Reaxys:1445746 {source="Reaxys"} xref: Reaxys:1696669 {source="Reaxys"} xref: Reaxys:74246 {source="Reaxys"} xref: Wikipedia:Stachyose is_a: CHEBI:74961 ! raffinose family oligosaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H42O21" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UQZIYBXSHAGNOE-XNSRJBNMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "666.57770" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "666.22186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:17189 name: 2,5-dihydroxybenzoic acid namespace: chebi_ontology alt_id: CHEBI:11451 alt_id: CHEBI:19381 alt_id: CHEBI:19382 alt_id: CHEBI:936 def: "A dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions." [] subset: 3_STAR synonym: "2,5-Dihydroxybenzoate" RELATED [KEGG_COMPOUND] synonym: "2,5-Dihydroxybenzoic acid" EXACT [KEGG_COMPOUND] synonym: "2,5-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2,5-dihydroxybenzoic acid" EXACT [ChEBI] synonym: "2,5-dihydroxybenzoic acid" RELATED [] synonym: "5-hydroxysalicylic acid" RELATED [ChEBI] synonym: "Gentisate" RELATED [KEGG_COMPOUND] synonym: "Gentisic acid" RELATED [KEGG_COMPOUND] synonym: "Hydroquinonecarboxylic acid" RELATED [KEGG_COMPOUND] xref: CAS:490-79-9 {source="ChemIDplus"} xref: CAS:490-79-9 {source="KEGG COMPOUND"} xref: Drug_Central:3260 {source="DrugCentral"} xref: HMDB:HMDB0000152 xref: KEGG:C00628 xref: KNApSAcK:C00002648 xref: LINCS:LSM-19031 xref: MetaCyc:CPD-633 xref: PDBeChem:GTQ xref: PMID:15862799 {source="Europe PMC"} xref: PMID:18314336 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:24547933 {source="Europe PMC"} xref: Reaxys:2209119 {source="Reaxys"} xref: Wikipedia:Gentisic_acid is_a: CHEBI:24676 ! hydroxybenzoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WXTMDXOMEHJXQO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.12014" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.02661" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1cc(O)ccc1O" xsd:string [Term] id: CHEBI:17219 name: limonene-1,2-diol namespace: chebi_ontology alt_id: CHEBI:14507 alt_id: CHEBI:6464 subset: 3_STAR synonym: "1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-" RELATED [ChemIDplus] synonym: "1-Methyl-4-(1-methylethenyl)-1,2-cyclohexanediol" RELATED [KEGG_COMPOUND] synonym: "1-Methyl-4-(1-methylvinyl)cyclohexane-1,2-diol" RELATED [ChemIDplus] synonym: "1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC] synonym: "Limonene-1,2-diol" EXACT [KEGG_COMPOUND] synonym: "limonene-1,2-diol" EXACT [UniProt] synonym: "limonene-1,2-diol" RELATED [] synonym: "Menth-8-ene-1,2-diol" RELATED [KEGG_COMPOUND] synonym: "p-Menth-8(9)-ene-1,2-diol" RELATED [ChemIDplus] xref: Beilstein:2553629 {source="Beilstein"} xref: CAS:1946-00-5 {source="KEGG COMPOUND"} xref: CAS:1946-00-5 {source="ChemIDplus"} xref: KEGG:C07276 xref: KEGG:C18020 is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H18O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WKZWTZTZWGWEGE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "170.24872" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "170.13068" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=C)C1CCC(C)(O)C(O)C1" xsd:string [Term] id: CHEBI:17226 name: rosmarinic acid namespace: chebi_ontology alt_id: CHEBI:15055 alt_id: CHEBI:26582 alt_id: CHEBI:8894 alt_id: CHEBI:8895 def: "The 1-carboxy-2-(2,4-dihydroxyphenyl)ethyl ester of trans-caffeic acid." [] subset: 3_STAR synonym: "3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-(((3,4-Dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4-dihydroxy- benzenepropanoic acid" RELATED [ChemIDplus] synonym: "R-(+)-2-(3,4-Dihydroxycinnamoyloxy)-3-(3,4-dihydroxyphenyl)propionic acid" RELATED [ChemIDplus] synonym: "rosmarinic acid" RELATED [] xref: CAS:537-15-5 {source="ChemIDplus"} xref: PMID:12482446 {source="Europe PMC"} xref: PMID:20071057 {source="Europe PMC"} xref: PMID:21364781 {source="Europe PMC"} xref: PMID:21838541 {source="Europe PMC"} xref: PMID:22236574 {source="Europe PMC"} xref: PMID:22439433 {source="Europe PMC"} xref: PMID:23016274 {source="Europe PMC"} xref: PMID:23116643 {source="Europe PMC"} xref: PMID:23122135 {source="Europe PMC"} xref: PMID:23381830 {source="Europe PMC"} xref: PMID:23414442 {source="Europe PMC"} xref: PMID:23548128 {source="Europe PMC"} xref: PMID:24085626 {source="Europe PMC"} xref: PMID:24097334 {source="Europe PMC"} xref: PMID:24262570 {source="Europe PMC"} is_a: CHEBI:36281 ! caffeic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H16O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DOUMFZQKYFQNTF-ZZXKWVIFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "360.31480" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "360.08452" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:17234 name: glucose namespace: chebi_ontology alt_id: CHEBI:14313 alt_id: CHEBI:24277 alt_id: CHEBI:33929 alt_id: CHEBI:5418 def: "An aldohexose used as a source of energy and metabolic intermediate." [] subset: 3_STAR synonym: "DL-glucose" RELATED [ChEBI] synonym: "Glc" RELATED [JCBN] synonym: "gluco-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "Glucose" EXACT [KEGG_COMPOUND] synonym: "glucose" EXACT IUPAC_NAME [IUPAC] synonym: "Glukose" RELATED [ChEBI] xref: CAS:50-99-7 {source="KEGG COMPOUND"} xref: KEGG:C00293 xref: Wikipedia:Glucose is_a: CDNO:0000004 ! free sugar is_a: CHEBI:35381 ! monosaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string [Term] id: CHEBI:17254 name: 4-methylcatechol namespace: chebi_ontology alt_id: CHEBI:12025 alt_id: CHEBI:1897 alt_id: CHEBI:20442 alt_id: CHEBI:43962 def: "A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies." [] subset: 3_STAR synonym: "1,2-Dihydroxy-4-methylbenzene" RELATED [KEGG_COMPOUND] synonym: "1,2-dihydroxy-4-methylbenzene" RELATED [ChEBI] synonym: "2-Hydroxy-4-methylphenol" RELATED [NIST_Chemistry_WebBook] synonym: "3,4-Dihydroxytoluene" RELATED [KEGG_COMPOUND] synonym: "3,4-dihydroxytoluene" RELATED [ChEBI] synonym: "4-Methyl-1,2-benzenediol" RELATED [KEGG_COMPOUND] synonym: "4-methyl-1,2-benzenediol" RELATED [ChEBI] synonym: "4-Methyl-1,2-dihydroxybenzene" RELATED [ChemIDplus] synonym: "4-methylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC] synonym: "4-Methylcatechol" EXACT [KEGG_COMPOUND] synonym: "4-methylcatechol" EXACT [UniProt] synonym: "4-methylcatechol" RELATED [] synonym: "4-Methylpyrocatechol" RELATED [ChemIDplus] synonym: "Homocatechol" RELATED [ChemIDplus] synonym: "Homopyrocatechol" RELATED [NIST_Chemistry_WebBook] synonym: "p-Methylcatechol" RELATED [ChemIDplus] synonym: "p-Methylpyrocatechol" RELATED [ChemIDplus] synonym: "Toluene-3,4-diol" RELATED [ChemIDplus] xref: CAS:452-86-8 {source="ChemIDplus"} xref: CAS:452-86-8 {source="NIST Chemistry WebBook"} xref: CAS:452-86-8 {source="KEGG COMPOUND"} xref: DrugBank:DB04120 xref: HMDB:HMDB0000873 xref: KEGG:C06730 xref: KNApSAcK:C00002660 xref: PDBeChem:MCT xref: PMID:18499097 {source="Europe PMC"} xref: Reaxys:636512 {source="Reaxys"} xref: UM-BBD_compID:c0126 {source="UM-BBD"} xref: Wikipedia:4-Methylcatechol is_a: CHEBI:18135 ! catechol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H8O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZBCATMYQYDCTIZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "124.13720" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "124.05243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:17268 name: myo-inositol namespace: chebi_ontology alt_id: CHEBI:10601 alt_id: CHEBI:12826 alt_id: CHEBI:12831 alt_id: CHEBI:25451 alt_id: CHEBI:43559 def: "An inositol having myo- configuration." [] subset: 3_STAR synonym: "(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC] synonym: "1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE" RELATED [PDBeChem] synonym: "1,2,3,5/4,6-cyclohexanehexol" RELATED [IUPAC] synonym: "1D-myo-Inositol" RELATED [KEGG_COMPOUND] synonym: "1L-myo-Inositol" RELATED [KEGG_COMPOUND] synonym: "Bios I" RELATED [KEGG_COMPOUND] synonym: "cis-1,2,3,5-trans-4,6-cyclohexanehexol" RELATED [ChemIDplus] synonym: "Cyclohexitol" RELATED [KEGG_COMPOUND] synonym: "D-myo-Inositol" RELATED [KEGG_COMPOUND] synonym: "Dambose" RELATED [KEGG_COMPOUND] synonym: "i-inositol" RELATED [ChEBI] synonym: "inosite" RELATED [ChEBI] synonym: "Inositol" RELATED [KEGG_COMPOUND] synonym: "Ins" RELATED [ChEBI] synonym: "L-myo-Inositol" RELATED [KEGG_COMPOUND] synonym: "Meat sugar" RELATED [KEGG_COMPOUND] synonym: "meso-Inositol" RELATED [KEGG_COMPOUND] synonym: "myo-Inositol" EXACT [KEGG_COMPOUND] synonym: "myo-inositol" EXACT [UniProt] synonym: "myo-inositol" EXACT IUPAC_NAME [IUPAC] synonym: "Myoinositol" RELATED [HMDB] xref: Beilstein:1907329 {source="Beilstein"} xref: CAS:87-89-8 {source="NIST Chemistry WebBook"} xref: CAS:87-89-8 {source="KEGG COMPOUND"} xref: CAS:87-89-8 {source="ChemIDplus"} xref: Drug_Central:1444 {source="DrugCentral"} xref: DrugBank:DB03106 xref: Gmelin:82918 {source="Gmelin"} xref: HMDB:HMDB0000211 xref: KEGG:C00137 xref: KEGG:D08079 xref: KNApSAcK:C00001164 xref: MetaCyc:MYO-INOSITOL xref: PDBeChem:INS xref: PMID:11034685 {source="Europe PMC"} xref: PMID:11244303 {source="Europe PMC"} xref: PMID:11323092 {source="Europe PMC"} xref: PMID:11772411 {source="Europe PMC"} xref: PMID:12478879 {source="Europe PMC"} xref: PMID:12832083 {source="Europe PMC"} xref: PMID:14583919 {source="Europe PMC"} xref: PMID:14681857 {source="Europe PMC"} xref: PMID:15181167 {source="Europe PMC"} xref: PMID:15295080 {source="Europe PMC"} xref: PMID:15558078 {source="Europe PMC"} xref: PMID:16410747 {source="Europe PMC"} xref: PMID:1694860 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17722064 {source="Europe PMC"} xref: PMID:18650262 {source="Europe PMC"} xref: PMID:18854045 {source="Europe PMC"} xref: PMID:19097871 {source="Europe PMC"} xref: PMID:19383710 {source="Europe PMC"} xref: PMID:22285975 {source="Europe PMC"} xref: PMID:22461977 {source="Europe PMC"} xref: PMID:22517104 {source="Europe PMC"} xref: PMID:838172 {source="Europe PMC"} xref: Reaxys:1907329 {source="Reaxys"} xref: Wikipedia:Inositol is_a: CHEBI:17401 ! myo-inositol hexakisphosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CDAISMWEOUEBRE-GPIVLXJGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:17276 name: phloretin namespace: chebi_ontology alt_id: CHEBI:14787 alt_id: CHEBI:26014 alt_id: CHEBI:42649 alt_id: CHEBI:8111 def: "A member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', 4' and 6'." [] subset: 3_STAR synonym: "3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone" RELATED [ChEBI] synonym: "3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC] synonym: "Phloretin" EXACT [KEGG_COMPOUND] synonym: "phloretin" EXACT [UniProt] xref: CAS:60-82-2 {source="ChemIDplus"} xref: CAS:60-82-2 {source="KEGG COMPOUND"} xref: DrugBank:DB07810 xref: HMDB:HMDB0003306 xref: KEGG:C00774 xref: KNApSAcK:C00007936 xref: LINCS:LSM-6221 xref: LIPID_MAPS_instance:LMPK12120525 {source="LIPID MAPS"} xref: MetaCyc:PHLORETIN xref: Patent:CN102701938 xref: Patent:CN103230408 xref: PDBeChem:G50 xref: PMID:18767070 {source="Europe PMC"} xref: PMID:23907072 {source="Europe PMC"} xref: PMID:24487097 {source="Europe PMC"} xref: PMID:7126563 {source="Europe PMC"} xref: Reaxys:1887240 {source="Reaxys"} xref: Wikipedia:Phloretin is_a: CHEBI:71230 ! dihydrochalcones property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H14O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VGEREEWJJVICBM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "274.26866" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "274.08412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1" xsd:string [Term] id: CHEBI:17306 name: maltose namespace: chebi_ontology alt_id: CHEBI:14568 alt_id: CHEBI:25144 alt_id: CHEBI:6668 def: "A glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->4)-linkage." [] subset: 3_STAR synonym: "1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose" RELATED [KEGG_COMPOUND] synonym: "4-(alpha-D-glucopyranosido)-alpha-glucopyranose" RELATED [NIST_Chemistry_WebBook] synonym: "4-(alpha-D-glucosido)-D-glucose" RELATED [NIST_Chemistry_WebBook] synonym: "4-O-alpha-D-glucopyranosyl-D-glucopyranose" RELATED [IUPAC] synonym: "4-O-alpha-D-glucopyranosyl-D-glucose" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-D-Glcp-(1->4)-D-Glcp" RELATED [IUPAC] synonym: "alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose" RELATED [KEGG_COMPOUND] synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-malt sugar" RELATED [NIST_Chemistry_WebBook] synonym: "Cextromaltose" RELATED [NIST_Chemistry_WebBook] synonym: "D-(+)-maltose" RELATED [ChemIDplus] synonym: "D-maltose" RELATED [UniProt] synonym: "D-maltose" RELATED [NIST_Chemistry_WebBook] synonym: "Malt sugar" RELATED [KEGG_COMPOUND] synonym: "maltobiose" RELATED [NIST_Chemistry_WebBook] synonym: "Maltose" EXACT [KEGG_COMPOUND] synonym: "Malzzucker" RELATED [ChEBI] xref: Beilstein:1292747 {source="Beilstein"} xref: CAS:69-79-4 {source="KEGG COMPOUND"} xref: CAS:69-79-4 {source="NIST Chemistry WebBook"} xref: CAS:69-79-4 {source="ChemIDplus"} xref: DrugBank:DB03323 xref: KEGG:C00208 xref: KEGG:D00044 xref: KEGG:G00275 xref: KNApSAcK:C00001140 xref: PMID:16332759 {source="Europe PMC"} xref: PMID:17723085 {source="Europe PMC"} xref: PMID:22094343 {source="Europe PMC"} xref: PMID:22185612 {source="Europe PMC"} xref: PMID:22246222 {source="Europe PMC"} xref: PMID:22252265 {source="Europe PMC"} xref: PMID:22411612 {source="Europe PMC"} xref: PMID:22424089 {source="Europe PMC"} xref: PMID:22451670 {source="Europe PMC"} xref: PMID:22469630 {source="Europe PMC"} xref: PMID:22529943 {source="Europe PMC"} xref: PMID:22573161 {source="Europe PMC"} xref: PMID:22669197 {source="Europe PMC"} xref: Reaxys:1292747 {source="Reaxys"} xref: Wikipedia:Maltose is_a: CDNO:0000004 ! free sugar is_a: CHEBI:36233 ! disaccharide is_a: CHEBI:50699 ! oligosaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GUBGYTABKSRVRQ-PICCSMPSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "342.29648" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "342.11621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:17309 name: pectin namespace: chebi_ontology alt_id: CHEBI:14741 alt_id: CHEBI:26180 alt_id: CHEBI:7946 def: "Any mixture of complex, colloidal, macromolecular plant galacturonans containing a large proportion of D-galactopyranosyluronic acid residues in alpha-(1->4) linkage, the carboxy groups of which may be esterified to varying degrees by methyl groups or be partially or completely converted into salts. The structure shown is that of the parent polygalacturonan." [] subset: 3_STAR synonym: "pectic substance" RELATED [ChEBI] synonym: "Pectin" EXACT [KEGG_COMPOUND] synonym: "pectina" RELATED [ChEBI] synonym: "pectinas" RELATED [ChEBI] synonym: "pectine" RELATED [ChEBI] synonym: "pectines" RELATED [ChEBI] synonym: "pectins" RELATED [ChEBI] synonym: "Pektin" RELATED [ChEBI] synonym: "Pektine" RELATED [ChEBI] synonym: "Poly(1,4-alpha-D-galacturonide)" RELATED [KEGG_COMPOUND] synonym: "poly[(1->4)-alpha-D-GalpA]" RELATED [ChEBI] xref: CAS:9000-69-5 {source="ChemIDplus"} xref: CAS:9000-69-5 {source="KEGG COMPOUND"} xref: HMDB:HMDB0003402 xref: KEGG:C00714 xref: KEGG:D02316 xref: KEGG:G10591 xref: MetaCyc:PECTATE xref: PMID:10093966 {source="Europe PMC"} xref: PMID:17930085 {source="Europe PMC"} xref: PMID:24751282 {source="Europe PMC"} xref: PMID:24798790 {source="Europe PMC"} xref: PMID:7446458 {source="Europe PMC"} xref: PMID:7960137 {source="Europe PMC"} xref: PMID:890983 {source="Europe PMC"} xref: Reaxys:8539058 {source="Reaxys"} xref: Wikipedia:Pectin is_a: CDNO:0000006 ! soluble dietary fibre is_a: CHEBI:18154 ! polysaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2O(C6H8O6)n" xsd:string [Term] id: CHEBI:17327 name: phytol namespace: chebi_ontology alt_id: CHEBI:14836 alt_id: CHEBI:26121 alt_id: CHEBI:8193 def: "A diterpenoid that is hexadec-2-en-1-ol substituted by methyl groups at positions 3, 7, 11 and 15." [] subset: 3_STAR synonym: "(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-ol" RELATED [ChEBI] synonym: "(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "Phytol" EXACT [KEGG_COMPOUND] synonym: "phytol" EXACT [UniProt] synonym: "phytol" RELATED [] synonym: "trans-Phytol" RELATED [ChemIDplus] xref: CAS:150-86-7 {source="ChemIDplus"} xref: CAS:150-86-7 {source="KEGG COMPOUND"} xref: CAS:7541-49-3 {source="KEGG COMPOUND"} xref: HMDB:HMDB0002019 xref: KEGG:C01389 xref: KNApSAcK:C00003467 xref: LIPID_MAPS_instance:LMPR0104010002 {source="LIPID MAPS"} xref: MetaCyc:PHYTOL xref: PMID:17015885 {source="Europe PMC"} xref: PMID:24333358 {source="Europe PMC"} xref: PMID:24392173 {source="Europe PMC"} xref: PMID:24422895 {source="Europe PMC"} xref: Reaxys:7855349 {source="Reaxys"} is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H40O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BOTWFXYSPFMFNR-PYDDKJGSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "296.53100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "296.30792" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CO" xsd:string [Term] id: CHEBI:17336 name: all-trans-retinol namespace: chebi_ontology alt_id: CHEBI:12783 alt_id: CHEBI:22349 alt_id: CHEBI:8816 def: "A retinol in which all four exocyclic double bonds have E- (trans-) geometry." [] subset: 3_STAR synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" RELATED [IUPAC] synonym: "(all-E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-ol" RELATED [HMDB] synonym: "all-trans retinol" RELATED [ChemIDplus] synonym: "all-trans-Retinol" EXACT [KEGG_COMPOUND] synonym: "all-trans-retinol" EXACT [UniProt] synonym: "all-trans-retinol" EXACT IUPAC_NAME [IUPAC] synonym: "all-trans-retinyl alcohol" RELATED [ChemIDplus] synonym: "all-trans-vitamin A" RELATED [ChemIDplus] synonym: "all-trans-vitamin A alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "Alphalin" RELATED BRAND_NAME [ChemIDplus] synonym: "Aquasol A" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Chocola A" RELATED BRAND_NAME [ChemIDplus] synonym: "retinol" RELATED INN [WHO_MedNet] synonym: "retinol (vit A)" RELATED [DrugCentral] synonym: "retinolum" RELATED INN [WHO_MedNet] synonym: "trans-retinol" RELATED [HMDB] synonym: "vitamin A" RELATED [KEGG_COMPOUND] synonym: "vitamin A alcohol" RELATED [ChemIDplus] synonym: "Vitamin A1" RELATED [KEGG_COMPOUND] synonym: "vitamin A1" RELATED [ChEBI] synonym: "vitamin A1 alcohol" RELATED [ChemIDplus] xref: Beilstein:403040 {source="Beilstein"} xref: CAS:11103-57-4 {source="ChemIDplus"} xref: CAS:68-26-8 {source="KEGG COMPOUND"} xref: CAS:68-26-8 {source="ChemIDplus"} xref: CAS:68-26-8 {source="NIST Chemistry WebBook"} xref: Chemspider:393012 xref: Drug_Central:2831 {source="DrugCentral"} xref: DrugBank:DB00162 xref: Gmelin:247497 {source="Gmelin"} xref: HMDB:HMDB0000305 xref: KEGG:C00473 xref: KEGG:C17276 xref: KEGG:D00069 xref: KEGG:D06543 xref: KNApSAcK:C00031437 xref: LIPID_MAPS_instance:LMPR01090001 {source="LIPID MAPS"} xref: MetaCyc:CPD-13524 xref: PDBeChem:RTL xref: PMID:10637381 {source="Europe PMC"} xref: PMID:12074187 {source="Europe PMC"} xref: PMID:12221269 {source="Europe PMC"} xref: PMID:12229281 {source="Europe PMC"} xref: PMID:12548314 {source="Europe PMC"} xref: PMID:12600856 {source="Europe PMC"} xref: PMID:1414975 {source="Europe PMC"} xref: PMID:15041701 {source="Europe PMC"} xref: PMID:15051608 {source="Europe PMC"} xref: PMID:15531678 {source="Europe PMC"} xref: PMID:15622799 {source="Europe PMC"} xref: PMID:15929633 {source="Europe PMC"} xref: PMID:16469975 {source="Europe PMC"} xref: PMID:16507353 {source="Europe PMC"} xref: PMID:16825693 {source="Europe PMC"} xref: PMID:17790232 {source="Europe PMC"} xref: PMID:19264891 {source="Europe PMC"} xref: PMID:20697621 {source="Europe PMC"} xref: PMID:2217163 {source="Europe PMC"} xref: PMID:22444309 {source="Europe PMC"} xref: PMID:2295828 {source="Europe PMC"} xref: PMID:25478840 {source="Europe PMC"} xref: PMID:30510477 {source="Europe PMC"} xref: PMID:31484771 {source="Europe PMC"} xref: PMID:7971717 {source="Europe PMC"} xref: PMID:8464067 {source="Europe PMC"} xref: PMID:8496140 {source="Europe PMC"} xref: PMID:9155646 {source="Europe PMC"} xref: PMID:9736606 {source="Europe PMC"} xref: Wikipedia:Retinol is_a: CHEBI:12777 ! vitamin A property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H30O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FPIPGXGPPPQFEQ-OVSJKPMPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "286.459" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.22967" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C\\C(=C/CO)\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C" xsd:string [Term] id: CHEBI:17351 name: linoleic acid namespace: chebi_ontology alt_id: CHEBI:25047 alt_id: CHEBI:42395 alt_id: CHEBI:6479 def: "An octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry." [] subset: 3_STAR synonym: "(9Z,12Z)-octadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(9Z,12Z)-Octadecadienoic acid" RELATED [KEGG_COMPOUND] synonym: "(Z,Z)-9,12-octadecadienoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "9-cis,12-cis-Octadecadienoic acid" RELATED [KEGG_COMPOUND] synonym: "9Z,12Z-octadecadienoic acid" RELATED [LIPID_MAPS] synonym: "acide cis-linoleique" RELATED [ChEBI] synonym: "acide linoleique" RELATED [ChEBI] synonym: "acido linoleico" RELATED [ChEBI] synonym: "all-cis-9,12-octadecadienoic acid" RELATED [ChEBI] synonym: "C18:2 9c, 12c omega6 todos cis-9,12-octadienoico" RELATED [ChEBI] synonym: "C18:2, n-6,9 all-cis" RELATED [ChEBI] synonym: "cis,cis-9,12-octadecadienoic acid" RELATED [ChEBI] synonym: "cis,cis-linoleic acid" RELATED [ChEBI] synonym: "cis,cis-linoleic acid" RELATED [NIST_Chemistry_WebBook] synonym: "cis-Delta(9,12)-octadecadienoic acid" RELATED [ChemIDplus] synonym: "LA" RELATED [ChEBI] synonym: "LINOLEIC ACID" EXACT [PDBeChem] synonym: "Linoleic acid" EXACT [KEGG_COMPOUND] synonym: "linolic acid" RELATED [ChEBI] xref: Beilstein:1727101 {source="Beilstein"} xref: CAS:60-33-3 {source="KEGG COMPOUND"} xref: CAS:60-33-3 {source="NIST Chemistry WebBook"} xref: CAS:60-33-3 {source="ChemIDplus"} xref: Drug_Central:3323 {source="DrugCentral"} xref: Gmelin:57557 {source="Gmelin"} xref: HMDB:HMDB0000673 xref: KEGG:C01595 xref: KNApSAcK:C00001224 xref: LIPID_MAPS_instance:LMFA01030120 {source="LIPID MAPS"} xref: MetaCyc:LINOLEIC_ACID xref: PDBeChem:EIC xref: PMID:11113630 {source="Europe PMC"} xref: PMID:11304127 {source="Europe PMC"} xref: PMID:11322990 {source="Europe PMC"} xref: PMID:14667063 {source="Europe PMC"} xref: PMID:14993245 {source="Europe PMC"} xref: PMID:15115315 {source="Europe PMC"} xref: PMID:15642793 {source="Europe PMC"} xref: PMID:15969511 {source="Europe PMC"} xref: PMID:16254037 {source="Europe PMC"} xref: PMID:16563718 {source="Europe PMC"} xref: PMID:17647039 {source="Europe PMC"} xref: PMID:18044828 {source="Europe PMC"} xref: PMID:18990554 {source="Europe PMC"} xref: PMID:19628674 {source="Europe PMC"} xref: PMID:19936816 {source="Europe PMC"} xref: PMID:23900039 {source="Europe PMC"} xref: PMID:24081493 {source="Europe PMC"} xref: PMID:6205897 {source="Europe PMC"} xref: Reaxys:1727101 {source="Reaxys"} xref: Wikipedia:Linoleic_acid is_a: CHEBI:36009 ! omega-6 fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H32O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OYHQOLUKZRVURQ-HZJYTTRNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "280.44550" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "280.24023" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC\\C=C/C\\C=C/CCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:17359 name: sulfite namespace: chebi_ontology alt_id: CHEBI:15139 alt_id: CHEBI:45548 def: "A sulfur oxoanion that is the conjugate base of hydrogen sulfite (H2SO3)." [] subset: 3_STAR synonym: "[SO3](2-)" RELATED [IUPAC] synonym: "SO3" RELATED [ChEBI] synonym: "SO3(2-)" RELATED [IUPAC] synonym: "sulfite" EXACT IUPAC_NAME [IUPAC] synonym: "sulfite" EXACT [UniProt] synonym: "SULFITE ION" RELATED [PDBeChem] synonym: "sulphite" RELATED [ChEBI] synonym: "trioxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC] xref: CAS:14265-45-3 {source="ChemIDplus"} xref: Gmelin:1449 {source="Gmelin"} xref: PDBeChem:SO3 is_a: CDNO:0000021 ! dietary sulfur property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LSNNMFCWUKXFEE-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "80.06420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "79.95791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]S([O-])=O" xsd:string [Term] id: CHEBI:17395 name: cis-caffeic acid namespace: chebi_ontology alt_id: CHEBI:13929 alt_id: CHEBI:19880 alt_id: CHEBI:19881 alt_id: CHEBI:22979 alt_id: CHEBI:3292 def: "The cis-isomer of caffeic acid." [] subset: 3_STAR synonym: "(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3,4-Dihydroxycinnamic acid" RELATED [KEGG_COMPOUND] synonym: "Caffeate" RELATED [KEGG_COMPOUND] synonym: "Caffeic acid" RELATED [KEGG_COMPOUND] synonym: "cis-Caffeic acid" EXACT [KEGG_COMPOUND] synonym: "cis-caffeic acid" RELATED [] xref: CAS:331-39-5 {source="KEGG COMPOUND"} xref: CAS:331-39-5 {source="ChemIDplus"} xref: DrugBank:DB01880 xref: HMDB:HMDB0001964 xref: KEGG:C01481 xref: MetaCyc:CPD-8098 xref: PMID:19812218 {source="Europe PMC"} xref: PMID:19952409 {source="Europe PMC"} xref: PMID:24088646 {source="Europe PMC"} xref: PMID:24138287 {source="Europe PMC"} xref: PMID:24206679 {source="Europe PMC"} xref: Reaxys:2210884 {source="Reaxys"} is_a: CHEBI:36281 ! caffeic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QAIPRVGONGVQAS-RQOWECAXSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.04226" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)\\C=C/c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:17401 name: myo-inositol hexakisphosphate namespace: chebi_ontology alt_id: CHEBI:10603 alt_id: CHEBI:11366 alt_id: CHEBI:12829 alt_id: CHEBI:12832 alt_id: CHEBI:19200 def: "A myo-inositol hexakisphosphate in which each hydroxy group of myo-inositol is monophosphorylated." [] subset: 3_STAR synonym: "1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate" RELATED [KEGG_COMPOUND] synonym: "1D-myo-Inositol hexakisphosphate" RELATED [KEGG_COMPOUND] synonym: "acide fytique" RELATED INN [ChemIDplus] synonym: "acido fitico" RELATED INN [ChemIDplus] synonym: "acidum fyticum" RELATED INN [ChemIDplus] synonym: "D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate" RELATED [KEGG_COMPOUND] synonym: "Inosithexaphosphorsaeure" RELATED [ChemIDplus] synonym: "myo-inositol 1,2,3,4,5,6-hexakisphosphate" RELATED [ChEBI] synonym: "myo-inositol hexakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "myo-Inositol hexakisphosphate" EXACT [KEGG_COMPOUND] synonym: "Phytate" RELATED [KEGG_COMPOUND] synonym: "phytate" EXACT [] synonym: "Phytic acid" RELATED [KEGG_COMPOUND] synonym: "phytic acid" RELATED [] synonym: "Phytine" RELATED [ChemIDplus] synonym: "Saeure des phytins" RELATED [ChemIDplus] xref: Beilstein:2201952 {source="Beilstein"} xref: CAS:83-86-3 {source="ChemIDplus"} xref: Drug_Central:3465 {source="DrugCentral"} xref: KEGG:C01204 xref: MetaCyc:HEXAKISPHOSPHATE xref: PMID:11217149 {source="Europe PMC"} xref: PMID:11545369 {source="Europe PMC"} xref: PMID:12070948 {source="Europe PMC"} xref: PMID:12162428 {source="Europe PMC"} xref: PMID:12816787 {source="Europe PMC"} xref: PMID:12949395 {source="Europe PMC"} xref: PMID:15325752 {source="Europe PMC"} xref: PMID:15743020 {source="Europe PMC"} xref: PMID:15918884 {source="Europe PMC"} xref: PMID:15952339 {source="Europe PMC"} xref: PMID:15998131 {source="Europe PMC"} xref: PMID:16438310 {source="Europe PMC"} xref: PMID:17162330 {source="Europe PMC"} xref: PMID:18536177 {source="Europe PMC"} xref: PMID:19331859 {source="Europe PMC"} xref: PMID:21292245 {source="Europe PMC"} xref: PMID:22023391 {source="Europe PMC"} xref: PMID:6095072 {source="Europe PMC"} xref: Reaxys:2201952 {source="Reaxys"} xref: Wikipedia:Phytic_acid is_a: CHEBI:190516 ! organic phosphate compound is_a: CHEBI:24848 ! inositol is_a: CHEBI:64709 ! organic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H18O24P6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IMQLKJBTEOYOSI-GPIVLXJGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "660.03529" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "659.86137" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O" xsd:string [Term] id: CHEBI:17407 name: 2-trans,6-trans-farnesyl diphosphate namespace: chebi_ontology alt_id: CHEBI:10700 alt_id: CHEBI:11488 alt_id: CHEBI:11491 alt_id: CHEBI:12854 alt_id: CHEBI:12874 alt_id: CHEBI:19789 alt_id: CHEBI:42496 def: "The trans,trans-stereoisomer of farnesyl diphosphate." [] subset: 3_STAR synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC] synonym: "(2E,6E)-farnesol diphosphate" RELATED [ChEBI] synonym: "(2E,6E)-Farnesyl diphosphate" RELATED [KEGG_COMPOUND] synonym: "(2E,6E)-farnesyl diphosphate" RELATED [ChemIDplus] synonym: "(2E,6E)-farnesyl pyrophosphate" RELATED [ChemIDplus] synonym: "(all-E)-farnesyl diphosphate" RELATED [ChemIDplus] synonym: "(E,E)-farnesyl pyrophosphate" RELATED [ChemIDplus] synonym: "2-trans,6-trans-Farnesyl diphosphate" EXACT [KEGG_COMPOUND] synonym: "2-trans,6-trans-farnesyl diphosphate" EXACT [ChEBI] synonym: "2-trans,6-trans-farnesyl diphosphate" RELATED [] synonym: "2-trans,6-trans-farnesyl pyrophosphate" RELATED [ChemIDplus] synonym: "all-trans-farnesyl pyrophosphate" RELATED [ChemIDplus] synonym: "FARNESYL DIPHOSPHATE" RELATED [PDBeChem] synonym: "Farnesyl diphosphate" RELATED [KEGG_COMPOUND] synonym: "Farnesyl pyrophosphate" RELATED [KEGG_COMPOUND] synonym: "trans,trans-Farnesyl diphosphate" RELATED [KEGG_COMPOUND] synonym: "trans,trans-farnesyl diphosphate" RELATED [ChemIDplus] synonym: "trans,trans-farnesyl diphosphate" RELATED [ChEBI] synonym: "trans-trans-farnesyl diphosphate" RELATED [ChEBI] xref: Beilstein:2482197 {source="Beilstein"} xref: CAS:13058-04-3 {source="KEGG COMPOUND"} xref: CAS:372-97-4 {source="ChemIDplus"} xref: CAS:372-97-4 {source="KEGG COMPOUND"} xref: KEGG:C00448 xref: KNApSAcK:C00000907 xref: KNApSAcK:C00007268 xref: LIPID_MAPS_instance:LMPR0103010002 {source="LIPID MAPS"} xref: PDBeChem:FPP xref: PMID:7753173 {source="Europe PMC"} xref: Reaxys:2482197 {source="Reaxys"} is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H28O7P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VWFJDQUYCIWHTN-YFVJMOTDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "382.32610" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "382.13103" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" xsd:string [Term] id: CHEBI:17439 name: cyanocob(III)alamin namespace: chebi_ontology alt_id: CHEBI:14041 alt_id: CHEBI:23435 alt_id: CHEBI:3979 alt_id: CHEBI:48820 alt_id: CHEBI:60496 def: "A complex cob(III)alamin in which cobalt is positioned in the centre of a planar corrin tetrapyrrole ring and bound axially to a 5,6-dimethylbenzimidazole moiety and a cyano group. It is one of several forms of the vitamin known as vitamin B12." [] subset: 3_STAR synonym: "CN-Cbl" RELATED [CBN] synonym: "CO-CYANOCOBALAMIN" RELATED [PDBeChem] synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-cyanocobamide" EXACT IUPAC_NAME [IUPAC] synonym: "Cyanocob(III)alamin" EXACT [KEGG_COMPOUND] synonym: "cyanocob(III)alamin" EXACT [UniProt] synonym: "cyanocob(III)alamin" EXACT IUPAC_NAME [IUPAC] synonym: "cyanocobalamin" RELATED INN [KEGG_DRUG] synonym: "cyanocobalamin (b12)" RELATED [] synonym: "Dicopac" RELATED [KEGG_COMPOUND] synonym: "vitamin B-12" RELATED [CBN] synonym: "Vitamin B12 complex" RELATED [KEGG_COMPOUND] xref: CAS:68-19-9 {source="ChemIDplus"} xref: CAS:68-19-9 {source="KEGG COMPOUND"} xref: DrugBank:DB00115 xref: Gmelin:249901 {source="Gmelin"} xref: Gmelin:457955 {source="Gmelin"} xref: KEGG:C02823 xref: KEGG:D00166 xref: KNApSAcK:C00001534 xref: PDBeChem:CNC xref: PMID:29286160 {source="Europe PMC"} is_a: CHEBI:176843 ! vitamin B12 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C63H88CoN14O14P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RMRCNWBMXRMIRW-WZHZPDAFSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1355.36520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1354.56740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])N4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co-3]457(C#N)[n+]3cn([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O" xsd:string [Term] id: CHEBI:17445 name: 3-hydroxyphenylacetic acid namespace: chebi_ontology alt_id: CHEBI:11833 alt_id: CHEBI:1550 alt_id: CHEBI:20076 alt_id: CHEBI:39897 def: "A monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group." [] subset: 3_STAR synonym: "(3-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(m-hydroxyphenyl)acetic acid" RELATED [ChemIDplus] synonym: "3-hydroxybenzeneacetic acid" RELATED [ChemIDplus] synonym: "3-Hydroxyphenylacetic acid" EXACT [KEGG_COMPOUND] synonym: "3-hydroxyphenylacetic acid" EXACT [UniProt] synonym: "m-hydroxyphenylacetic acid" RELATED [ChemIDplus] xref: Beilstein:2086506 {source="Beilstein"} xref: CAS:621-37-4 {source="ChemIDplus"} xref: CAS:621-37-4 {source="KEGG COMPOUND"} xref: HMDB:HMDB0000440 xref: KEGG:C05593 xref: MetaCyc:3-HYDROXYPHENYLACETATE xref: Patent:US5639643 xref: PDBeChem:3HP xref: PMID:19083460 {source="Europe PMC"} xref: PMID:20579527 {source="Europe PMC"} xref: PMID:22919580 {source="Europe PMC"} xref: PMID:23319439 {source="Europe PMC"} xref: PMID:24287915 {source="Europe PMC"} xref: PMID:5350345 {source="Europe PMC"} xref: PMID:7264927 {source="Europe PMC"} xref: Reaxys:2086506 {source="Reaxys"} is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FVMDYYGIDFPZAX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.14732" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.04734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)Cc1cccc(O)c1" xsd:string [Term] id: CHEBI:17447 name: geraniol namespace: chebi_ontology alt_id: CHEBI:14297 alt_id: CHEBI:24219 alt_id: CHEBI:5329 def: "A monoterpenoid consisting of two prenyl units linked head-to-tail and functionalised with a hydroxy group at its tail end." [] subset: 3_STAR synonym: "(2E)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST_Chemistry_WebBook] synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(2E)-geraniol" RELATED [UniProt] synonym: "(E)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST_Chemistry_WebBook] synonym: "(E)-geraniol" RELATED [ChemIDplus] synonym: "(E)-nerol" RELATED [ChemIDplus] synonym: "2-trans-3,7-Dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus] synonym: "3,7-dimethyl-trans-2,6-octadien-1-ol" RELATED [ChemIDplus] synonym: "Geraniol" EXACT [KEGG_COMPOUND] synonym: "geraniol" RELATED [] synonym: "geranyl alcohol" RELATED [ChemIDplus] synonym: "lemonol" RELATED [ChemIDplus] synonym: "t-geraniol" RELATED [NIST_Chemistry_WebBook] synonym: "trans-3,7-dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus] synonym: "trans-geraniol" RELATED [ChemIDplus] xref: Beilstein:1722456 {source="ChemIDplus"} xref: BPDB:2374 xref: CAS:106-24-1 {source="NIST Chemistry WebBook"} xref: CAS:106-24-1 {source="KEGG COMPOUND"} xref: CAS:106-24-1 {source="ChemIDplus"} xref: Gmelin:185248 {source="Gmelin"} xref: KEGG:C01500 xref: KNApSAcK:C00000845 xref: LIPID_MAPS_instance:LMPR0102010016 {source="LIPID MAPS"} xref: PMID:18824010 {source="Europe PMC"} xref: PMID:20573166 {source="Europe PMC"} xref: PMID:23102596 {source="Europe PMC"} xref: PMID:23108028 {source="Europe PMC"} xref: PMID:23168261 {source="Europe PMC"} xref: PMID:23200656 {source="Europe PMC"} xref: PMID:23399806 {source="Europe PMC"} xref: PMID:23415329 {source="Europe PMC"} xref: PMID:23499697 {source="Europe PMC"} xref: PMID:23510343 {source="Europe PMC"} xref: VSDB:2374 xref: Wikipedia:Geraniol is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H18O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GLZPCOQZEFWAFX-JXMROGBWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.24932" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.13577" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C\\CO" xsd:string [Term] id: CHEBI:17488 name: scopoletin namespace: chebi_ontology alt_id: CHEBI:15067 alt_id: CHEBI:210840 alt_id: CHEBI:26611 alt_id: CHEBI:9057 def: "A hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6." [] subset: 3_STAR synonym: "6-Methoxy-7-hydroxycoumarin" RELATED [ChemIDplus] synonym: "6-Methylesculetin" RELATED [ChemIDplus] synonym: "6-O-Methylesculetin" RELATED [ChemIDplus] synonym: "7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one" RELATED [ChemIDplus] synonym: "7-hydroxy-6-methoxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "7-hydroxy-6-methoxycoumarin" RELATED [ChEBI] synonym: "Scopoletin" EXACT [KEGG_COMPOUND] synonym: "scopoletin" EXACT [UniProt] xref: CAS:92-61-5 {source="KEGG COMPOUND"} xref: CAS:92-61-5 {source="ChemIDplus"} xref: KEGG:C01752 xref: KNApSAcK:C00002499 xref: LINCS:LSM-6694 xref: PMID:20686865 {source="Europe PMC"} xref: PMID:21078410 {source="Europe PMC"} xref: PMID:21163341 {source="Europe PMC"} xref: PMID:21383663 {source="Europe PMC"} xref: PMID:21417386 {source="Europe PMC"} xref: PMID:21544717 {source="Europe PMC"} xref: PMID:21598418 {source="Europe PMC"} xref: PMID:21604276 {source="Europe PMC"} xref: PMID:21605187 {source="Europe PMC"} xref: PMID:21657075 {source="Europe PMC"} xref: PMID:21751840 {source="Europe PMC"} xref: Reaxys:156296 {source="Reaxys"} is_a: CHEBI:28794 ! coumarin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H8O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RODXRVNMMDRFIK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "192.16810" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "192.04226" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc2ccc(=O)oc2cc1O" xsd:string [Term] id: CHEBI:174910 name: 4'-O-methyl-(-)-epicatechin namespace: chebi_ontology def: "A catechin that is (-)-epicatechin in which the hydroxy group at position 4' is replaced by a methoxy group. It is a metabolite of (-)-epicatechin." [] subset: 3_STAR synonym: "(2R,3R)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol" RELATED [IUPAC] synonym: "(2R,3R)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC] synonym: "(2R,3R)-3,4-dihydro-2-(3-hydroxy-4-methoxyphenyl)-2H-1-benzopyran-3,5,7-triol" RELATED [ChEBI] synonym: "(2R-cis)-3,4-dihydro-2-(3-hydroxy-4-methoxyphenyl)-2H-1-benzopyran-3,5,7-triol" RELATED [ChEBI] synonym: "4'-methylepicatechin" RELATED [ChemIDplus] synonym: "4'-O-methyl-(−)-epicatechin" RELATED [] synonym: "4'-O-methyl-epicatechin" RELATED [ChemIDplus] synonym: "4'-O-methylepicatechin" RELATED [ChEBI] xref: CAS:97914-20-0 {source="ChemIDplus"} xref: Chemspider:30776736 xref: HMDB:HMDB0029179 xref: PMID:12654472 {source="Europe PMC"} xref: PMID:17996190 {source="Europe PMC"} xref: PMID:18231630 {source="Europe PMC"} xref: PMID:22397837 {source="Europe PMC"} xref: PMID:24573487 {source="Europe PMC"} xref: PMID:26264887 {source="Europe PMC"} xref: PMID:9929521 {source="Europe PMC"} is_a: CHEBI:26195 ! polyphenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H16O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H16O6/c1-21-14-3-2-8(4-12(14)19)16-13(20)7-10-11(18)5-9(17)6-15(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZHDMPVIDHWJGTN-CZUORRHYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "304.298" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "304.09469" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(OC2=CC(O)=CC(O)=C2C[C@H]1O)C1=CC(O)=C(OC)C=C1" xsd:string [Term] id: CHEBI:17522 name: alditol namespace: chebi_ontology alt_id: CHEBI:13754 alt_id: CHEBI:22298 alt_id: CHEBI:2556 def: "A carbohydrate that is an acyclic polyol having the general formula HOCH2[CH(OH)]nCH2OH (formally derivable from an aldose by reduction of the carbonyl group)." [] subset: 3_STAR synonym: "Alditol" EXACT [KEGG_COMPOUND] synonym: "alditol" EXACT [UniProt] synonym: "alditols" RELATED [ChEBI] synonym: "Glycitol" RELATED [KEGG_COMPOUND] synonym: "Sugar alcohol" RELATED [KEGG_COMPOUND] xref: KEGG:C00717 xref: Wikipedia:Glycerin is_a: CHEBI:26191 ! polyol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(CH2O)nC2H6O2" xsd:string [Term] id: CHEBI:175304 name: Dodecyl gallate namespace: chebi_ontology subset: 2_STAR synonym: "dodecyl 3,4,5-trihydroxybenzoate" EXACT IUPAC_NAME [SUBMITTER] xref: CAS:1166-52-5 {source="ChemIDplus"} xref: Chemspider:13777 xref: HMDB:HMDB0038720 is_a: CHEBI:22707 ! benzenetriol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H30O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RPWFJAMTCNSJKK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "338.444" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "338.20932" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(CCCCCCCCCCCC)C(=O)C1=CC(O)=C(O)C(O)=C1" xsd:string [Term] id: CHEBI:17535 name: L-arabinopyranose namespace: chebi_ontology alt_id: CHEBI:21232 alt_id: CHEBI:6181 def: "The six-membered ring form of L-arabinose." [] subset: 3_STAR synonym: "L-Arabinopyranose" EXACT [KEGG_COMPOUND] synonym: "L-arabinopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "L-Arabinose" RELATED [KEGG_COMPOUND] synonym: "L-arabinose" RELATED [UniProt] synonym: "WURCS=2.0/1,1,0/[a211h-1x_1-5]/1/" RELATED [GlyTouCan] xref: Beilstein:1680037 {source="Beilstein"} xref: CAS:87-72-9 {source="ChemIDplus"} xref: GlyGen:G88980IR xref: GlyTouCan:G88980IR xref: Gmelin:82843 {source="Gmelin"} xref: KEGG:C00259 xref: PMID:1177062 {source="Europe PMC"} xref: PMID:17336832 {source="Europe PMC"} xref: PMID:19913595 {source="Europe PMC"} xref: PMID:28785254 {source="Europe PMC"} xref: Reaxys:1680037 {source="Reaxys"} is_a: CHEBI:22599 ! arabinose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SRBFZHDQGSBBOR-HWQSCIPKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.12990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.05282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1COC(O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:17548 name: alginic acid namespace: chebi_ontology alt_id: CHEBI:11097 alt_id: CHEBI:18823 alt_id: CHEBI:22308 alt_id: CHEBI:271 def: "A linear copolymer macromolecule composed of homopolymeric blocks of 1->4-linked beta-D-mannuronic acid and alpha-L-guluronic acid residues, covalently linked together in different sequences or blocks." [] subset: 3_STAR synonym: "(Alginate)n" RELATED [KEGG_COMPOUND] synonym: "(Alginate)n+1" RELATED [KEGG_COMPOUND] synonym: "Alginate" RELATED [KEGG_COMPOUND] synonym: "Alginic acid" EXACT [KEGG_COMPOUND] synonym: "alginic acid" RELATED INN [ChemIDplus] synonym: "Norgine" RELATED [ChemIDplus] xref: Beilstein:8192143 {source="Beilstein"} xref: CAS:9005-32-7 {source="KEGG COMPOUND"} xref: CAS:9005-32-7 {source="KEGG DRUG"} xref: CAS:9005-32-7 {source="ChemIDplus"} xref: KEGG:C01768 xref: KEGG:D02324 xref: KEGG:G10593 xref: PMID:25449544 {source="Europe PMC"} xref: Wikipedia:Alginic_acid is_a: CHEBI:16966 ! heteroglycan property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C12H16O13)n" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C6H8O6)n.H2O" xsd:string [Term] id: CHEBI:17556 name: phaseollidin namespace: chebi_ontology alt_id: CHEBI:14774 alt_id: CHEBI:25948 alt_id: CHEBI:8044 def: "A member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9 and a prenyl group at position 10." [] subset: 3_STAR synonym: "(-)-Phaseollidin" RELATED [KEGG_COMPOUND] synonym: "(6aR,11aR)-10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol" EXACT IUPAC_NAME [IUPAC] synonym: "Phaseollidin" EXACT [KEGG_COMPOUND] synonym: "phaseollidin" EXACT [UniProt] synonym: "phaseollidin" RELATED [] xref: Beilstein:4820124 {source="Beilstein"} xref: CAS:13401-40-6 {source="KEGG COMPOUND"} xref: CAS:37831-70-2 {source="ChemIDplus"} xref: CAS:37831-70-2 {source="KEGG COMPOUND"} xref: HMDB:HMDB0033669 xref: KEGG:C05230 xref: KEGG:C10514 xref: KNApSAcK:C00002558 xref: KNApSAcK:C00002559 xref: LIPID_MAPS_instance:LMPK12070011 {source="LIPID MAPS"} xref: PMID:8277323 {source="Europe PMC"} xref: Reaxys:4820124 {source="Reaxys"} is_a: CHEBI:47916 ! flavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H20O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OFWYIUYVHYPQNX-JXFKEZNVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "324.37040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "324.13616" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(O)ccc21" xsd:string [Term] id: CHEBI:17558 name: quercitrin namespace: chebi_ontology alt_id: CHEBI:132834 alt_id: CHEBI:14996 alt_id: CHEBI:26485 alt_id: CHEBI:8705 def: "A quercetin O-glycoside that is quercetin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside" RELATED [ChemIDplus] synonym: "3-((6-Deoxy-alpha-L-mannopyranosyl)-oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "luteolin 6-deoxy-alpha-L-mannopyranoside" RELATED [ChEBI] synonym: "Quercetin 3-L-rhamnoside" RELATED [KEGG_COMPOUND] synonym: "Quercetin 3-O-alpha-L-rhamnopyranoside" RELATED [KEGG_COMPOUND] synonym: "quercetin 3-O-alpha-L-rhamnopyranoside" RELATED [ChEBI] synonym: "Quercetin 3-O-rhamnoside" RELATED [ChEBI] synonym: "quercetin-3-L-rhamnoside" RELATED [ChEBI] synonym: "Quercimelin" RELATED [HMDB] synonym: "Quercitrin" EXACT [KEGG_COMPOUND] synonym: "quercitrin" RELATED [] synonym: "Quercitronic acid" RELATED [HMDB] synonym: "Quercitroside" RELATED [HMDB] xref: CAS:522-12-3 {source="KEGG COMPOUND"} xref: CAS:522-12-3 {source="ChemIDplus"} xref: HMDB:HMDB0033751 xref: KEGG:C01750 xref: KNApSAcK:C00005374 xref: LIPID_MAPS_instance:LMPK12112171 {source="LIPID MAPS"} xref: MetaCyc:QUERCITRIN xref: PMID:10963295 {source="Europe PMC"} xref: PMID:11714358 {source="Europe PMC"} xref: PMID:11816040 {source="Europe PMC"} xref: PMID:12008093 {source="Europe PMC"} xref: PMID:15388977 {source="Europe PMC"} xref: PMID:15725651 {source="Europe PMC"} xref: PMID:16806328 {source="Europe PMC"} xref: PMID:17366733 {source="Europe PMC"} xref: PMID:19928818 {source="Europe PMC"} xref: PMID:21834636 {source="Europe PMC"} xref: PMID:22327179 {source="Europe PMC"} xref: PMID:22379948 {source="Europe PMC"} xref: PMID:23138875 {source="Europe PMC"} xref: PMID:23291772 {source="Europe PMC"} xref: Reaxys:68135 {source="Reaxys"} xref: Wikipedia:Quercitrin is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H20O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OXGUCUVFOIWWQJ-HQBVPOQASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "448.37690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "448.10056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:17574 name: biochanin A namespace: chebi_ontology alt_id: CHEBI:13903 alt_id: CHEBI:22876 alt_id: CHEBI:3105 def: "A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at position 5 and a methoxy group at position 4'. A phytoestrogen, it has putative benefits in dietary cancer prophylaxis." [] subset: 3_STAR synonym: "4'-methylgenistein" RELATED [ChemIDplus] synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "5,7-dihydroxy-3-p-methoxyphenyl-4H-chromen-4-one" RELATED [ChemIDplus] synonym: "5,7-dihydroxy-4'-methoxyisoflavone" RELATED [ChemIDplus] synonym: "Biochanin A" EXACT [KEGG_COMPOUND] synonym: "biochanin A" RELATED [] synonym: "olmelin" RELATED [ChEBI] synonym: "pratensol" RELATED [LIPID_MAPS] xref: Beilstein:278107 {source="Beilstein"} xref: CAS:491-80-5 {source="ChemIDplus"} xref: CAS:491-80-5 {source="KEGG COMPOUND"} xref: HMDB:HMDB0002338 xref: KEGG:C00814 xref: KNApSAcK:C00002510 xref: LIPID_MAPS_instance:LMPK12050229 {source="LIPID MAPS"} xref: MetaCyc:BIOCHANIN-A xref: PDBeChem:QSO xref: PMID:11348577 {source="Europe PMC"} xref: PMID:11931850 {source="Europe PMC"} xref: PMID:15277096 {source="Europe PMC"} xref: PMID:18060767 {source="Europe PMC"} xref: PMID:20590565 {source="Europe PMC"} xref: PMID:23406166 {source="Europe PMC"} xref: PMID:23649249 {source="Europe PMC"} xref: PMID:23948065 {source="Europe PMC"} xref: PMID:24129051 {source="Europe PMC"} xref: PMID:24201306 {source="Europe PMC"} xref: PMID:28166217 {source="Europe PMC"} xref: PMID:8947298 {source="Europe PMC"} xref: Reaxys:278107 {source="Reaxys"} xref: Wikipedia:Biochanin_A is_a: CHEBI:38756 ! methoxyisoflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WUADCCWRTIWANL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.26348" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "284.06847" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O" xsd:string [Term] id: CHEBI:17579 name: beta-carotene namespace: chebi_ontology alt_id: CHEBI:10355 alt_id: CHEBI:12392 alt_id: CHEBI:22834 alt_id: CHEBI:40987 def: "A cyclic carotene obtained by dimerisation of all-trans-retinol. A strongly-coloured red-orange pigment abundant in plants and fruit and the most active and important provitamin A carotenoid." [] subset: 3_STAR synonym: "1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene)" RELATED [ChEBI] synonym: "all-trans-beta-carotene" RELATED [NIST_Chemistry_WebBook] synonym: "all-trans-beta-carotene" RELATED [UniProt] synonym: "beta,beta-carotene" EXACT IUPAC_NAME [IUPAC] synonym: "BETA-CAROTENE" EXACT [PDBeChem] synonym: "beta-Carotene" EXACT [KEGG_COMPOUND] synonym: "beta-Karotin" RELATED [ChEBI] synonym: "β-carotene" RELATED [] xref: Beilstein:1917416 {source="Beilstein"} xref: CAS:7235-40-7 {source="ChemIDplus"} xref: CAS:7235-40-7 {source="NIST Chemistry WebBook"} xref: CAS:7235-40-7 {source="KEGG COMPOUND"} xref: COMe:MOL000093 xref: Drug_Central:345 {source="DrugCentral"} xref: HMDB:HMDB0000561 xref: KEGG:C02094 xref: KEGG:D03101 xref: KNApSAcK:C00000919 xref: LIPID_MAPS_instance:LMPR01070000 {source="LIPID MAPS"} xref: LIPID_MAPS_instance:LMPR01070001 {source="LIPID MAPS"} xref: MetaCyc:CPD1F-129 xref: PDBeChem:BCR xref: PMID:11171227 {source="Europe PMC"} xref: PMID:11182771 {source="Europe PMC"} xref: PMID:11332447 {source="Europe PMC"} xref: PMID:11359610 {source="Europe PMC"} xref: PMID:11382814 {source="Europe PMC"} xref: PMID:11567548 {source="Europe PMC"} xref: PMID:11677037 {source="Europe PMC"} xref: PMID:11714348 {source="Europe PMC"} xref: PMID:11962062 {source="Europe PMC"} xref: PMID:12081834 {source="Europe PMC"} xref: PMID:12891827 {source="Europe PMC"} xref: PMID:14658721 {source="Europe PMC"} xref: PMID:14764912 {source="Europe PMC"} xref: PMID:14976384 {source="Europe PMC"} xref: PMID:14997360 {source="Europe PMC"} xref: PMID:15113067 {source="Europe PMC"} xref: PMID:15333155 {source="Europe PMC"} xref: PMID:15695449 {source="Europe PMC"} xref: PMID:15789045 {source="Europe PMC"} xref: PMID:15909543 {source="Europe PMC"} xref: PMID:15949680 {source="Europe PMC"} xref: PMID:15949683 {source="Europe PMC"} xref: PMID:16036331 {source="Europe PMC"} xref: PMID:16087476 {source="Europe PMC"} xref: PMID:16338959 {source="Europe PMC"} xref: PMID:16563447 {source="Europe PMC"} xref: PMID:17004738 {source="Europe PMC"} xref: PMID:17625873 {source="Europe PMC"} xref: PMID:17708644 {source="Europe PMC"} xref: PMID:17851775 {source="Europe PMC"} xref: PMID:18429004 {source="Europe PMC"} xref: PMID:18766464 {source="Europe PMC"} xref: PMID:18767554 {source="Europe PMC"} xref: PMID:18794175 {source="Europe PMC"} xref: PMID:19480350 {source="Europe PMC"} xref: PMID:19574250 {source="Europe PMC"} xref: PMID:19669835 {source="Europe PMC"} xref: PMID:19703237 {source="Europe PMC"} xref: PMID:19852884 {source="Europe PMC"} xref: PMID:19888275 {source="Europe PMC"} xref: PMID:19896667 {source="Europe PMC"} xref: PMID:19937581 {source="Europe PMC"} xref: PMID:20074992 {source="Europe PMC"} xref: PMID:20515074 {source="Europe PMC"} xref: PMID:22079732 {source="Europe PMC"} xref: PMID:22309480 {source="Europe PMC"} xref: PMID:22428124 {source="Europe PMC"} xref: PMID:22489215 {source="Europe PMC"} xref: PMID:22534340 {source="Europe PMC"} xref: PMID:22575730 {source="Europe PMC"} xref: Reaxys:1917416 {source="Reaxys"} xref: Wikipedia:Beta_Carotene is_a: CHEBI:23042 ! carotene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OENHQHLEOONYIE-JLTXGRSLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "536.87264" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "536.43820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" xsd:string [Term] id: CHEBI:17594 name: hydroquinone namespace: chebi_ontology alt_id: CHEBI:14416 alt_id: CHEBI:24645 alt_id: CHEBI:5793 def: "A benzenediol comprising benzene core carrying two hydroxy substituents para to each other." [] subset: 3_STAR synonym: "1,4-Benzenediol" RELATED [KEGG_COMPOUND] synonym: "1,4-Dihydroxybenzene" RELATED [KEGG_COMPOUND] synonym: "4-Hydroxyphenol" RELATED [KEGG_COMPOUND] synonym: "Benzene-1,4-diol" RELATED [KEGG_COMPOUND] synonym: "benzene-1,4-diol" EXACT IUPAC_NAME [IUPAC] synonym: "Eldoquin" RELATED [ChemIDplus] synonym: "Hydroquinone" EXACT [KEGG_COMPOUND] synonym: "hydroquinone" EXACT [UniProt] synonym: "p-Benzenediol" RELATED [KEGG_COMPOUND] synonym: "p-Hydroquinone" RELATED [KEGG_COMPOUND] synonym: "p-hydroxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "Quinol" RELATED [KEGG_COMPOUND] xref: Beilstein:605970 {source="Beilstein"} xref: CAS:123-31-9 {source="ChemIDplus"} xref: CAS:123-31-9 {source="NIST Chemistry WebBook"} xref: CAS:123-31-9 {source="KEGG COMPOUND"} xref: Drug_Central:3282 {source="DrugCentral"} xref: Gmelin:2742 {source="Gmelin"} xref: HMDB:HMDB0002434 xref: KEGG:C00530 xref: KEGG:C15603 xref: KEGG:D00073 xref: KNApSAcK:C00002656 xref: MetaCyc:HYDROQUINONE xref: PMID:11170505 {source="Europe PMC"} xref: PMID:12213471 {source="Europe PMC"} xref: PMID:1395635 {source="Europe PMC"} xref: PMID:15618234 {source="Europe PMC"} xref: PMID:15894107 {source="Europe PMC"} xref: PMID:1899343 {source="Europe PMC"} xref: PMID:19148301 {source="Europe PMC"} xref: PMID:24407054 {source="Europe PMC"} xref: PMID:24858384 {source="Europe PMC"} xref: PMID:25586344 {source="Europe PMC"} xref: PPDB:1503 xref: Reaxys:605970 {source="Reaxys"} xref: UM-BBD_compID:c0091 {source="UM-BBD"} xref: Wikipedia:Hydroquinone is_a: CHEBI:33570 ! benzenediols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QIGBRXMKCJKVMJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "110.11064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "110.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(O)cc1" xsd:string [Term] id: CHEBI:17597 name: 4-hydroxybenzaldehyde namespace: chebi_ontology alt_id: CHEBI:12002 alt_id: CHEBI:1857 alt_id: CHEBI:20396 alt_id: CHEBI:43009 def: "A hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4." [] subset: 3_STAR synonym: "4-formylphenol" RELATED [ChemIDplus] synonym: "4-Hydroxybenzaldehyde" EXACT [KEGG_COMPOUND] synonym: "4-hydroxybenzaldehyde" EXACT [UniProt] synonym: "4-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC] synonym: "p-formylphenol" RELATED [NIST_Chemistry_WebBook] synonym: "P-HYDROXYBENZALDEHYDE" RELATED [PDBeChem] synonym: "p-Hydroxybenzaldehyde" RELATED [KEGG_COMPOUND] xref: Beilstein:471352 {source="Beilstein"} xref: CAS:123-08-0 {source="ChemIDplus"} xref: CAS:123-08-0 {source="NIST Chemistry WebBook"} xref: CAS:123-08-0 {source="KEGG COMPOUND"} xref: DrugBank:DB03560 xref: Gmelin:82654 {source="Gmelin"} xref: HMDB:HMDB0011718 xref: KEGG:C00633 xref: KNApSAcK:C00002657 xref: MetaCyc:4-HYDROXYBENZALDEHYDE xref: PDBeChem:HBA xref: PMID:21542597 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:3593236 {source="Europe PMC"} xref: Reaxys:471352 {source="Reaxys"} xref: UM-BBD_compID:c0285 {source="UM-BBD"} xref: Wikipedia:4-Hydroxybenzaldehyde is_a: CHEBI:24673 ! hydroxybenzaldehyde property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RGHHSNMVTDWUBI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "122.12134" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)c1ccc(O)cc1" xsd:string [Term] id: CHEBI:17620 name: ferulic acid namespace: chebi_ontology alt_id: CHEBI:14260 alt_id: CHEBI:24030 alt_id: CHEBI:42445 alt_id: CHEBI:5046 def: "A ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring." [] subset: 3_STAR synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(E)-4'-hydroxy-3'-methoxycinnamic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(E)-4-Hydroxy-3-methoxycinnamic acid" RELATED [HMDB] synonym: "(E)-Ferulic acid" RELATED [ChemIDplus] synonym: "3-(4-Hydroxy-3-methoxyphenyl)propenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "3-methoxy-4-hydroxy-trans-cinnamic acid" RELATED [ChEBI] synonym: "4-Hydroxy-3-methoxycinnamic acid" RELATED [KEGG_COMPOUND] synonym: "4-hydroxy-3-methoxycinnamic acid" RELATED [ChEBI] synonym: "4-hydroxy-3-methoxycinnamic acid" RELATED [] synonym: "Ferulic acid" EXACT [KEGG_COMPOUND] synonym: "trans-4-Hydroxy-3-methoxycinnamic acid" RELATED [ChemIDplus] synonym: "trans-Ferulic acid" RELATED [ChemIDplus] xref: CAS:1135-24-6 {source="ChemIDplus"} xref: CAS:1135-24-6 {source="KEGG COMPOUND"} xref: CAS:537-98-4 {source="NIST Chemistry WebBook"} xref: CAS:537-98-4 {source="ChemIDplus"} xref: CAS:537-98-4 {source="KEGG COMPOUND"} xref: HMDB:HMDB0000954 xref: KEGG:C01494 xref: KNApSAcK:C00002743 xref: MetaCyc:FERULIC-ACID xref: PDBeChem:FER xref: PMID:11041377 {source="Europe PMC"} xref: PMID:11982438 {source="Europe PMC"} xref: PMID:12529986 {source="Europe PMC"} xref: PMID:15162367 {source="Europe PMC"} xref: PMID:15309442 {source="Europe PMC"} xref: PMID:16011737 {source="Europe PMC"} xref: PMID:16185284 {source="Europe PMC"} xref: PMID:18582080 {source="Europe PMC"} xref: PMID:18651237 {source="Europe PMC"} xref: PMID:18707110 {source="Europe PMC"} xref: PMID:18795822 {source="Europe PMC"} xref: PMID:19594750 {source="Europe PMC"} xref: PMID:8821508 {source="Europe PMC"} xref: Reaxys:1570363 {source="Reaxys"} xref: Wikipedia:Ferulic_Acid is_a: CHEBI:24689 ! hydroxycinnamic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H10O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KSEBMYQBYZTDHS-HWKANZROSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "194.18400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "194.05791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(\\C=C\\C(O)=O)ccc1O" xsd:string [Term] id: CHEBI:17678 name: 2'-hydroxyformononetin namespace: chebi_ontology alt_id: CHEBI:11401 alt_id: CHEBI:19268 alt_id: CHEBI:843 def: "A member of the class of 4'-methoxyisoflavones that is formononetin with a hydroxy group at the 2'position." [] subset: 3_STAR synonym: "2'-Hydroformononetin" RELATED [KEGG_COMPOUND] synonym: "2'-Hydroxyformononetin" EXACT [KEGG_COMPOUND] synonym: "2'-hydroxyformononetin" RELATED [] synonym: "7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "Xenognosin B" RELATED [LIPID_MAPS] xref: AGR:IND93034681 {source="Europe PMC"} xref: CAS:1890-99-9 {source="KEGG COMPOUND"} xref: HMDB:HMDB0031720 xref: KEGG:C02920 xref: KNApSAcK:C00000257 xref: LIPID_MAPS_instance:LMPK12050081 {source="LIPID MAPS"} xref: MetaCyc:2-HYDROXYFORMONONETIN xref: PMID:1912490 {source="Europe PMC"} xref: PMID:1915347 {source="Europe PMC"} xref: PMID:2306102 {source="Europe PMC"} xref: PMID:9525107 {source="Europe PMC"} xref: PMID:9790908 {source="Europe PMC"} xref: Reaxys:1292487 {source="Reaxys"} is_a: CHEBI:38756 ! methoxyisoflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XKHHKXCBFHUOHM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.26350" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "284.06847" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O" xsd:string [Term] id: CHEBI:176783 name: vitamin C namespace: chebi_ontology alt_id: CHEBI:21241 def: "Any member of a group of vitamers that belong to the chemical structural class called butenolides that exhibit biological activity against vitamin C deficiency in animals. The vitamers include L-ascorbic acid and its salt, ionized and oxidized forms." [] subset: 3_STAR synonym: "Vitamin C" EXACT [ChEBI] synonym: "vitamin C vitamer" RELATED [ChEBI] synonym: "vitamin C vitamers" RELATED [ChEBI] synonym: "vitamina C" RELATED [ChEBI] synonym: "vitamine C" RELATED [ChEBI] synonym: "vitaminum C" RELATED [ChEBI] xref: PMCID:PMC8088531 {source="Europe PMC"} xref: PMID:21885436 {source="Europe PMC"} xref: PMID:33916257 {source="Europe PMC"} xref: PMID:34064549 {source="Europe PMC"} xref: Wikipedia:Vitamin_C is_a: CDNO:0000014 ! vitamin (molecular entity) [Term] id: CHEBI:176838 name: vitamin B2 namespace: chebi_ontology def: "Any member of a group of vitamers that belong to the chemical structural class called flavins that exhibit biological activity against vitamin B2 deficiency. Symptoms associated with vitamin B2 deficiency include glossitis, seborrhea, angular stomaitis, cheilosis and photophobia. The vitamers include riboflavin and its phosphate derivatives (and includes their salt, ionised and hydrate forms)." [] subset: 3_STAR synonym: "vitamin B-2" RELATED [ChEBI] synonym: "vitamin B2" EXACT [ChEBI] synonym: "vitamins B2" RELATED [ChEBI] synonym: "vitamins B2 vitamer" RELATED [ChEBI] synonym: "vitamins B2 vitamers" RELATED [ChEBI] is_a: CHEBI:75769 ! B vitamin [Term] id: CHEBI:176839 name: vitamin B3 namespace: chebi_ontology def: "Any member of a group of vitamers that belong to the chemical structural class called pyridines that exhibit biological activity against vitamin B3 deficiency. Vitamin B3 deficiency causes a condition known as pellagra whose symptoms include depression, dermatitis and diarrhea. The vitamers include nicotinic acid and nicotinamide (and their ionized and salt forms)." [] subset: 3_STAR synonym: "vitamin B-3" RELATED [ChEBI] synonym: "vitamin B3" EXACT [ChEBI] synonym: "vitamin B3 vitamer" RELATED [ChEBI] synonym: "vitamin B3 vitamers" RELATED [ChEBI] synonym: "vitamins B3" RELATED [ChEBI] is_a: CHEBI:75769 ! B vitamin [Term] id: CHEBI:176840 name: vitamin B5 namespace: chebi_ontology def: "Any member of a group of vitamers that belong to the chemical structural class called pantothenic acids that exhibit biological activity against vitamin B5 deficiency. Deficiency of vitamin B5 is rare due to its widespread distribution in whole grain cereals, legumes and meat. Symptoms associated with vitamin B5 deficiency are difficult to asses since they are subtle and resemble those of other B vitamin deficiencies. The vitamers include (R)-pantothenic acid and its ionized and salt forms." [] subset: 3_STAR synonym: "vitamin B-5" RELATED [ChEBI] synonym: "vitamin B5" EXACT [ChEBI] synonym: "vitamin B5 vitamer" RELATED [ChEBI] synonym: "vitamin B5 vitamers" RELATED [ChEBI] synonym: "vitamins B5" RELATED [ChEBI] is_a: CHEBI:75769 ! B vitamin [Term] id: CHEBI:176841 name: vitamin B7 namespace: chebi_ontology def: "Any member of a group of vitamers that belong to the chemical structural class called biotins that exhibit biological activity against vitamin B7 deficiency. Vitamin B7 deficiency is very rare in individuals who take a normal balanced diet. Foods rich in biotin are egg yolk, liver, cereals, vegetables (spinach, mushrooms) and rice. Symptoms associated with vitamin B7 deficiency include thinning hair, scaly skin rashes around eyes, nose and mouth, and brittle nails. The vitamers include biotin and its ionized and salt forms." [] subset: 3_STAR synonym: "vitamin B-7" RELATED [ChEBI] synonym: "vitamin B7" EXACT [ChEBI] synonym: "vitamin B7 vitamer" RELATED [ChEBI] synonym: "vitamin B7 vitamers" RELATED [ChEBI] synonym: "vitamins B7" RELATED [ChEBI] is_a: CHEBI:75769 ! B vitamin [Term] id: CHEBI:176842 name: vitamin B9 namespace: chebi_ontology def: "Any B-vitamin that exhibits biological activity against vitamin B9 deficiency. Vitamin B9 refers to the many forms of folic acid and its derivatives, including tetrahydrofolic acid (the active form), methyltetrahydrofolate (the primary form found in blood), methenyltetrahydrofolate, folinic acid amongst others. They are present in abundance in green leafy vegetables, citrus fruits, and animal products. Lack of vitamin B9 leads to anemia, a condition in which the body cannot produce sufficient number of red blood cells. Symptoms of vitamin B9 deficiency include fatigue, muscle weakness, and pale skin." [] subset: 3_STAR synonym: "folate vitamer" RELATED [ChEBI] synonym: "folate vitamers" RELATED [ChEBI] synonym: "vitamin B-9" RELATED [ChEBI] synonym: "vitamin B9" EXACT [ChEBI] synonym: "vitamin B9 vitamer" RELATED [ChEBI] synonym: "vitamin B9 vitamers" RELATED [ChEBI] synonym: "vitamins B9" RELATED [ChEBI] is_a: CHEBI:75769 ! B vitamin [Term] id: CHEBI:176843 name: vitamin B12 namespace: chebi_ontology def: "Any member of a group of cobalamin vitamers that exhibit biological activity against vitamin B12 deficiency. Vitamin B12 deficiency is associated with low red blood cell count and anemia. The vitamers are found in foods such as cereals, meat, fish, and poultry. The vitamers include adenosylcobalamin, hydroxocobalamin, cyanocobalamin, aquacobalamin, nitritocobalamin and methylcobabalamin (also includes their ionized, salt and phosphate derivatives)." [] subset: 3_STAR synonym: "vitamin B-12" RELATED [ChEBI] synonym: "vitamin B12" EXACT [ChEBI] synonym: "vitamin B12 vitamer" RELATED [ChEBI] synonym: "vitamin B12 vitamers" RELATED [ChEBI] synonym: "vitamins B12" RELATED [ChEBI] is_a: CHEBI:75769 ! B vitamin [Term] id: CHEBI:17716 name: lactose namespace: chebi_ontology alt_id: CHEBI:10296 alt_id: CHEBI:10380 alt_id: CHEBI:14497 alt_id: CHEBI:22460 alt_id: CHEBI:22760 alt_id: CHEBI:25005 alt_id: CHEBI:27755 alt_id: CHEBI:613009 def: "A glycosylglucose disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form." [] subset: 3_STAR synonym: "(+)-lactose" RELATED [NIST_Chemistry_WebBook] synonym: "(Gal)1 (Glc)1" RELATED [KEGG_GLYCAN] synonym: "1-beta-D-Galactopyranosyl-4-D-glucopyranose" RELATED [KEGG_COMPOUND] synonym: "4-(beta-D-galactosido)-D-glucose" RELATED [NIST_Chemistry_WebBook] synonym: "4-O-beta-D-galactopyranosyl-D-glucose" RELATED [IUPAC] synonym: "beta-D-Gal-(1->4)-D-Glc" RELATED [KEGG_COMPOUND] synonym: "beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "beta-D-Galp-(1->4)-D-Glcp" RELATED [IUPAC] synonym: "beta-Gal1,4-Glc" RELATED [ChEBI] synonym: "D-lactose" RELATED [ChemIDplus] synonym: "Galbeta1-4Glc" RELATED [ChEBI] synonym: "Lac" RELATED [JCBN] synonym: "lactobiose" RELATED [NIST_Chemistry_WebBook] synonym: "lactose" EXACT [UniProt] synonym: "Laktobiose" RELATED [ChEBI] synonym: "Laktose" RELATED [ChEBI] synonym: "Milchzucker" RELATED [ChEBI] synonym: "Milk sugar" RELATED [KEGG_COMPOUND] synonym: "milk sugar" RELATED [NIST_Chemistry_WebBook] synonym: "WURCS=2.0/2,2,1/[a2122h-1x_1-5][a2112h-1b_1-5]/1-2/a4-b1" RELATED [GlyTouCan] xref: Beilstein:1292745 {source="Beilstein"} xref: CAS:63-42-3 {source="NIST Chemistry WebBook"} xref: CAS:63-42-3 {source="ChemIDplus"} xref: CAS:63-42-3 {source="KEGG COMPOUND"} xref: GlyGen:G74621DY xref: GlyTouCan:G74621DY xref: Gmelin:882872 {source="Gmelin"} xref: KEGG:C00243 xref: KEGG:D00046 xref: KEGG:G10504 xref: KNApSAcK:C00001136 xref: PMID:1292745 {source="Europe PMC"} xref: PMID:17329833 {source="Europe PMC"} xref: PMID:18300214 {source="Europe PMC"} xref: PMID:19053747 {source="ChEMBL"} xref: PMID:19846069 {source="Europe PMC"} xref: PMID:19913595 {source="Europe PMC"} xref: PMID:20094999 {source="Europe PMC"} xref: PMID:20503067 {source="Europe PMC"} xref: PMID:20699559 {source="Europe PMC"} xref: PMID:20873837 {source="Europe PMC"} xref: PMID:20961532 {source="Europe PMC"} xref: PMID:21403918 {source="Europe PMC"} xref: PMID:2432147 {source="Europe PMC"} xref: PMID:2456994 {source="Europe PMC"} xref: PMID:28690131 {source="Europe PMC"} xref: PMID:28807538 {source="Europe PMC"} xref: PMID:6194884 {source="Europe PMC"} xref: PMID:7574700 {source="Europe PMC"} xref: Reaxys:1292745 {source="Reaxys"} is_a: CDNO:0000004 ! free sugar is_a: CHEBI:36233 ! disaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GUBGYTABKSRVRQ-QKKXKWKRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "342.297" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "342.11621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:17750 name: glycine betaine namespace: chebi_ontology alt_id: CHEBI:13895 alt_id: CHEBI:15264 alt_id: CHEBI:22858 alt_id: CHEBI:24370 alt_id: CHEBI:27128 alt_id: CHEBI:3073 def: "The amino acid betaine derived from glycine." [] subset: 3_STAR synonym: "(trimethylammonio)acetate" EXACT IUPAC_NAME [IUPAC] synonym: "(trimethylammoniumyl)acetate" RELATED [IUPAC] synonym: "1-carboxy-N,N,N-trimethylmethanaminium inner salt" RELATED [NIST_Chemistry_WebBook] synonym: "2-N,N,N-trimethylammonio acetate" RELATED [ChEBI] synonym: "abromine" RELATED [ChemIDplus] synonym: "acidol" RELATED [ChEBI] synonym: "Bet" RELATED [ChEBI] synonym: "Betaine" RELATED [KEGG_COMPOUND] synonym: "Glycine betaine" EXACT [KEGG_COMPOUND] synonym: "glycine betaine" EXACT [UniProt] synonym: "N,N,N-trimethylammonioacetate" RELATED [IUPAC] synonym: "N,N,N-Trimethylglycine" RELATED [KEGG_COMPOUND] synonym: "Trimethylaminoacetate" RELATED [KEGG_COMPOUND] synonym: "Trimethylammonioacetate" RELATED [KEGG_COMPOUND] synonym: "trimethylglycine" RELATED [ChEBI] synonym: "trimethylglycocoll" RELATED [ChemIDplus] xref: Beilstein:3537113 {source="Beilstein"} xref: CAS:107-43-7 {source="KEGG COMPOUND"} xref: CAS:107-43-7 {source="ChemIDplus"} xref: CAS:107-43-7 {source="NIST Chemistry WebBook"} xref: Drug_Central:347 {source="DrugCentral"} xref: Gmelin:26434 {source="Gmelin"} xref: HMDB:HMDB0000043 xref: KEGG:C00719 xref: KEGG:D07523 xref: KNApSAcK:C00007291 xref: MetaCyc:BETAINE xref: PDBeChem:BET xref: PMID:16197300 {source="Europe PMC"} xref: PMID:18326594 {source="Europe PMC"} xref: PMID:20346934 {source="Europe PMC"} xref: PMID:20446114 {source="Europe PMC"} xref: PMID:20642826 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:3537113 {source="Reaxys"} xref: Wikipedia:Trimethylglycine xref: YMDB:YMDB01516 is_a: CHEBI:15428 ! glycine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KWIUHFFTVRNATP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "117.14638" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CC([O-])=O" xsd:string [Term] id: CHEBI:17754 name: glycerol namespace: chebi_ontology alt_id: CHEBI:131422 alt_id: CHEBI:14334 alt_id: CHEBI:24351 alt_id: CHEBI:42998 alt_id: CHEBI:5448 def: "A triol with a structure of propane substituted at positions 1, 2 and 3 by hydroxy groups." [] subset: 3_STAR synonym: "1,2,3-Propanetriol" RELATED [KEGG_COMPOUND] synonym: "1,2,3-Trihydroxypropane" RELATED [KEGG_COMPOUND] synonym: "Glycerin" RELATED [KEGG_COMPOUND] synonym: "glycerine" RELATED [ChEBI] synonym: "Glyceritol" RELATED [HMDB] synonym: "GLYCEROL" EXACT [PDBeChem] synonym: "Glycerol" EXACT [KEGG_COMPOUND] synonym: "glycerol" EXACT [UniProt] synonym: "glycerol" EXACT [ChEBI] synonym: "glycerol" RELATED INN [ChemIDplus] synonym: "glycerolum" RELATED INN [ChemIDplus] synonym: "glycyl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "Glyzerin" RELATED [ChEBI] synonym: "Gro" RELATED [JCBN] synonym: "Oelsuess" RELATED [ChEBI] synonym: "propane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC] synonym: "Propanetriol" RELATED [HMDB] synonym: "Trihydroxypropane" RELATED [HMDB] xref: Beilstein:635685 {source="Beilstein"} xref: CAS:56-81-5 {source="KEGG COMPOUND"} xref: CAS:56-81-5 {source="NIST Chemistry WebBook"} xref: CAS:56-81-5 {source="ChemIDplus"} xref: Chemspider:733 xref: Drug_Central:1316 {source="DrugCentral"} xref: DrugBank:DB04077 xref: ECMDB:ECMDB00131 xref: FooDB:FDB000756 xref: Gmelin:26279 {source="Gmelin"} xref: HMDB:HMDB0000131 xref: KEGG:C00116 xref: KEGG:D00028 xref: KNApSAcK:C00001163 xref: LINCS:LSM-37180 xref: MetaCyc:GLYCEROL xref: PDB:2AJS xref: PDB:2D03 xref: PDBeChem:GOL xref: PMID:11302662 {source="Europe PMC"} xref: PMID:11958517 {source="Europe PMC"} xref: PMID:11994365 {source="Europe PMC"} xref: PMID:12672239 {source="ChEMBL"} xref: PMID:12687625 {source="Europe PMC"} xref: PMID:12689633 {source="Europe PMC"} xref: PMID:12713573 {source="Europe PMC"} xref: PMID:14559393 {source="Europe PMC"} xref: PMID:14563847 {source="Europe PMC"} xref: PMID:15026783 {source="Europe PMC"} xref: PMID:15342117 {source="Europe PMC"} xref: PMID:15786693 {source="Europe PMC"} xref: PMID:15983192 {source="Europe PMC"} xref: PMID:16244855 {source="Europe PMC"} xref: PMID:16258193 {source="Europe PMC"} xref: PMID:16319039 {source="Europe PMC"} xref: PMID:16349488 {source="Europe PMC"} xref: PMID:16475911 {source="Europe PMC"} xref: PMID:16651733 {source="Europe PMC"} xref: PMID:16664750 {source="Europe PMC"} xref: PMID:16901854 {source="Europe PMC"} xref: PMID:17336832 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17979222 {source="Europe PMC"} xref: PMID:19184438 {source="Europe PMC"} xref: PMID:19231894 {source="Europe PMC"} xref: PMID:19460032 {source="Europe PMC"} xref: PMID:19548674 {source="Europe PMC"} xref: PMID:19795216 {source="Europe PMC"} xref: PMID:19956799 {source="Europe PMC"} xref: PMID:22705534 {source="Europe PMC"} xref: PMID:23562176 {source="Europe PMC"} xref: PMID:23747440 {source="Europe PMC"} xref: PMID:24643482 {source="Europe PMC"} xref: PMID:24835191 {source="Europe PMC"} xref: PMID:25108762 {source="Europe PMC"} xref: PMID:558160 {source="Europe PMC"} xref: PMID:6299616 {source="Europe PMC"} xref: PMID:7031247 {source="ChEMBL"} xref: PMID:7392035 {source="ChEMBL"} xref: PPDB:1317 xref: Reaxys:635685 {source="Reaxys"} xref: UM-BBD_compID:c0066 {source="UM-BBD"} xref: Wikipedia:Glycerol xref: YMDB:YMDB00283 is_a: CHEBI:26191 ! polyol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PEDCQBHIVMGVHV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "92.09382" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "92.04734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCC(O)CO" xsd:string [Term] id: CHEBI:17793 name: calycosin namespace: chebi_ontology alt_id: CHEBI:13938 alt_id: CHEBI:22989 alt_id: CHEBI:3334 def: "A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at the 3' position and a methoxy group at the 4' position." [] subset: 3_STAR synonym: "3'-hydroxy-formononetin" RELATED [ChEBI] synonym: "7,3'-dihydroxy-4'-methoxyisoflavone" RELATED [ChEBI] synonym: "7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChEBI] synonym: "7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "7-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one" RELATED [ChemIDplus] synonym: "Calycosin" EXACT [KEGG_COMPOUND] synonym: "calycosin" RELATED [] xref: Beilstein:1292488 {source="Beilstein"} xref: CAS:20575-57-9 {source="ChemIDplus"} xref: CAS:20575-57-9 {source="KEGG COMPOUND"} xref: KEGG:C01562 xref: KNApSAcK:C00009389 xref: LIPID_MAPS_instance:LMPK12050056 {source="LIPID MAPS"} xref: Patent:CN102030735 xref: Patent:KR20080079237 xref: Patent:WO2009129260 xref: PMID:11025148 {source="Europe PMC"} xref: PMID:16286304 {source="Europe PMC"} xref: PMID:16441066 {source="Europe PMC"} xref: PMID:17253088 {source="Europe PMC"} xref: Reaxys:1292488 {source="Reaxys"} xref: Wikipedia:Calycosin is_a: CHEBI:38756 ! methoxyisoflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZZAJQOPSWWVMBI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.26350" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "284.06847" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1O)-c1coc2cc(O)ccc2c1=O" xsd:string [Term] id: CHEBI:17822 name: serine namespace: chebi_ontology alt_id: CHEBI:15081 alt_id: CHEBI:26648 alt_id: CHEBI:9116 def: "An alpha-amino acid that is alanine substituted at position 3 by a hydroxy group." [] subset: 3_STAR synonym: "2-amino-3-hydroxypropanoic acid" RELATED [IUPAC] synonym: "2-Amino-3-hydroxypropionic acid" RELATED [KEGG_COMPOUND] synonym: "3-Hydroxyalanine" RELATED [KEGG_COMPOUND] synonym: "Serin" RELATED [ChEBI] synonym: "Serine" EXACT [KEGG_COMPOUND] synonym: "serine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1721402 {source="Beilstein"} xref: CAS:302-84-1 {source="NIST Chemistry WebBook"} xref: CAS:302-84-1 {source="ChemIDplus"} xref: CAS:302-84-1 {source="KEGG COMPOUND"} xref: Gmelin:26429 {source="Gmelin"} xref: KEGG:C00716 xref: KNApSAcK:C00001393 xref: Reaxys:1721402 {source="Reaxys"} xref: Wikipedia:Serine is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MTCFGRXMJLQNBG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "105.09262" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "105.04259" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CO)C(O)=O" xsd:string [Term] id: CHEBI:17846 name: (S)-naringenin namespace: chebi_ontology alt_id: CHEBI:14640 alt_id: CHEBI:25484 alt_id: CHEBI:25488 alt_id: CHEBI:44288 alt_id: CHEBI:7483 def: "The (S)-enantiomer of naringenin." [] subset: 3_STAR synonym: "(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one" RELATED [IUBMB] synonym: "(-)-(2S)-Naringenin" RELATED [KEGG_COMPOUND] synonym: "(-)-(2S)-naringenin" RELATED [IUBMB] synonym: "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-Naringenin" RELATED [KEGG_COMPOUND] synonym: "(2S)-naringenin" RELATED [UniProt] synonym: "(S)-2,3-dihydo-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [IUBMB] synonym: "(S)-naringenin" RELATED [] synonym: "4',5,7-Trihydroxyflavanone" RELATED [KEGG_COMPOUND] synonym: "4',5,7-trihydroxyflavanone" RELATED [ChEBI] synonym: "NARINGENIN" RELATED [PDBeChem] synonym: "Naringenin" RELATED [KEGG_COMPOUND] synonym: "naringetol" RELATED [HMDB] synonym: "pelargidanon" RELATED [HMDB] synonym: "salipurpol" RELATED [HMDB] xref: CAS:480-41-1 {source="KEGG COMPOUND"} xref: CAS:480-41-1 {source="ChemIDplus"} xref: DrugBank:DB03467 xref: HMDB:HMDB0002670 xref: KEGG:C00509 xref: KNApSAcK:C00000982 xref: LIPID_MAPS_instance:LMPK12140001 {source="LIPID MAPS"} xref: MetaCyc:NARINGENIN-CMPD xref: PDBeChem:NAR xref: PMID:11093936 {source="Europe PMC"} xref: PMID:17664077 {source="Europe PMC"} xref: Reaxys:90699 {source="Reaxys"} xref: Wikipedia:Naringenin is_a: CHEBI:24698 ! hydroxyflavone is_a: CHEBI:50202 ! naringenin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FTVWIRXFELQLPI-ZDUSSCGKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "272.25280" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "272.06847" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1" xsd:string [Term] id: CHEBI:17855 name: triglyceride namespace: chebi_ontology alt_id: CHEBI:15255 alt_id: CHEBI:27085 alt_id: CHEBI:9664 def: "Any glyceride resulting from the condensation of all three hydroxy groups of glycerol (propane-1,2,3-triol) with fatty acids." [] subset: 3_STAR synonym: "a triacylglycerol" RELATED [UniProt] synonym: "Triacylglycerol" RELATED [KEGG_COMPOUND] synonym: "triacylglycerols" RELATED [LIPID_MAPS] synonym: "Triglycerid" RELATED [ChEBI] synonym: "Triglyceride" EXACT [KEGG_COMPOUND] synonym: "triglycerides" EXACT IUPAC_NAME [IUPAC] synonym: "triglycerides" RELATED [ChEBI] synonym: "Triglyzerid" RELATED [ChEBI] xref: KEGG:C00422 xref: LIPID_MAPS_class:LMGL0301 {source="LIPID MAPS"} xref: PMID:2474544 {source="Europe PMC"} is_a: CHEBI:18059 ! lipid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5O6R3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "173.10030" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.00861" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]C(=O)OCC(COC([*])=O)OC([*])=O" xsd:string [Term] id: CHEBI:17883 name: hydrogen chloride namespace: chebi_ontology alt_id: CHEBI:13364 alt_id: CHEBI:24635 alt_id: CHEBI:5590 def: "A mononuclear parent hydride consisting of covalently bonded hydrogen and chlorine atoms." [] subset: 3_STAR synonym: "[HCl]" RELATED [IUPAC] synonym: "chlorane" EXACT IUPAC_NAME [IUPAC] synonym: "chloridohydrogen" EXACT IUPAC_NAME [IUPAC] synonym: "chlorure d'hydrogene" RELATED [ChEBI] synonym: "Chlorwasserstoff" RELATED [ChEBI] synonym: "cloruro de hidrogeno" RELATED [ChEBI] synonym: "HCl" RELATED [KEGG_COMPOUND] synonym: "hydrochloric acid" RELATED [ChemIDplus] synonym: "Hydrochloride" RELATED [KEGG_COMPOUND] synonym: "Hydrogen chloride" EXACT [KEGG_COMPOUND] synonym: "hydrogen chloride" EXACT IUPAC_NAME [IUPAC] synonym: "Hydrogenchlorid" RELATED [ChEBI] synonym: "Wasserstoffchlorid" RELATED [ChEBI] xref: CAS:7647-01-0 {source="ChemIDplus"} xref: CAS:7647-01-0 {source="NIST Chemistry WebBook"} xref: CAS:7647-01-0 {source="KEGG COMPOUND"} xref: Drug_Central:4568 {source="DrugCentral"} xref: Gmelin:322 {source="Gmelin"} xref: HMDB:HMDB0002306 xref: KEGG:C01327 xref: KEGG:D02057 xref: MetaCyc:HCL xref: PMID:15823700 {source="Europe PMC"} xref: PMID:17492841 {source="Europe PMC"} xref: PMID:22804993 {source="Europe PMC"} xref: Reaxys:1098214 {source="Reaxys"} xref: Wikipedia:HCl xref: Wikipedia:Hydrochloric_acid is_a: CHEBI:17996 ! chloride property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClH" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HCl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClH/h1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VEXZGXHMUGYJMC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "36.46064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "35.97668" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cl[H]" xsd:string [Term] id: CHEBI:17898 name: all-trans-retinal namespace: chebi_ontology alt_id: CHEBI:12776 alt_id: CHEBI:22348 alt_id: CHEBI:8814 def: "A retinal in which all four exocyclic double bonds have E- (trans-) geometry." [] subset: 3_STAR synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC] synonym: "all-E-retinal" RELATED [ChemIDplus] synonym: "all-trans-retinal" EXACT [KEGG_COMPOUND] synonym: "all-trans-retinal" EXACT [UniProt] synonym: "all-trans-retinal" RELATED [] synonym: "all-trans-retinaldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "all-trans-retinene" RELATED [KEGG_COMPOUND] synonym: "all-trans-vitamin A aldehyde" RELATED [KEGG_COMPOUND] synonym: "axerophthal" RELATED [MetaCyc] synonym: "E-retinal" RELATED [ChemIDplus] synonym: "retinal" RELATED [KEGG_COMPOUND] synonym: "retinaldehyde" RELATED [ChemIDplus] synonym: "retinene" RELATED [KEGG_COMPOUND] synonym: "retinene 1" RELATED [ChemIDplus] synonym: "retinyl aldehyde" RELATED [ChemIDplus] synonym: "trans-retinal" RELATED [ChemIDplus] synonym: "trans-vitamin A aldehyde" RELATED [HMDB] synonym: "vitamin A aldehyde" RELATED [KEGG_COMPOUND] synonym: "vitamin A1 aldehyde" RELATED [ChemIDplus] xref: CAS:116-31-4 {source="NIST Chemistry WebBook"} xref: CAS:116-31-4 {source="ChemIDplus"} xref: CAS:116-31-4 {source="KEGG COMPOUND"} xref: Chemspider:553582 xref: FooDB:FDB030668 xref: HMDB:HMDB0001358 xref: KEGG:C00376 xref: LIPID_MAPS_instance:LMPR01090002 {source="LIPID MAPS"} xref: MetaCyc:RETINAL xref: PDBeChem:RET xref: PMID:12168520 {source="Europe PMC"} xref: PMID:15500295 {source="Europe PMC"} xref: PMID:15686550 {source="Europe PMC"} xref: PMID:15724104 {source="Europe PMC"} xref: PMID:16004575 {source="Europe PMC"} xref: PMID:16054134 {source="Europe PMC"} xref: PMID:16128572 {source="Europe PMC"} xref: PMID:17326003 {source="Europe PMC"} xref: PMID:21447403 {source="Europe PMC"} xref: PMID:21995425 {source="Europe PMC"} xref: PMID:22162152 {source="Europe PMC"} xref: PMID:22198730 {source="Europe PMC"} xref: PMID:22220722 {source="Europe PMC"} xref: PMID:22417174 {source="Europe PMC"} xref: PMID:22428905 {source="Europe PMC"} xref: PMID:22431612 {source="Europe PMC"} xref: PMID:22515697 {source="Europe PMC"} xref: PMID:22529810 {source="Europe PMC"} xref: PMID:22559266 {source="Europe PMC"} xref: PMID:22621924 {source="Europe PMC"} xref: PMID:22841964 {source="Europe PMC"} xref: PMID:22879987 {source="Europe PMC"} xref: PMID:26568132 {source="Europe PMC"} xref: PMID:28780307 {source="Europe PMC"} xref: PMID:31931077 {source="Europe PMC"} xref: PMID:32212312 {source="Europe PMC"} xref: PMID:32371567 {source="Europe PMC"} xref: PMID:32492112 {source="Europe PMC"} xref: PMID:33034385 {source="Europe PMC"} xref: PMID:33334878 {source="Europe PMC"} xref: Reaxys:1914183 {source="Reaxys"} xref: Wikipedia:Retinal is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H28O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NCYCYZXNIZJOKI-OVSJKPMPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.443" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "284.21402" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C" xsd:string [Term] id: CHEBI:17933 name: calcidiol namespace: chebi_ontology alt_id: CHEBI:13931 alt_id: CHEBI:19815 alt_id: CHEBI:3304 alt_id: CHEBI:46387 def: "A hydroxycalciol that is calciol in which the hydrogen at position 25 has been replaced by a hydroxy group. A prehormone resulting from the oxidation of calciol in the liver, it is further hydroxylated in the kidney to give calcitriol, the active form of vitamin D3." [] subset: 3_STAR synonym: "(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" RELATED [ChemIDplus] synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" EXACT IUPAC_NAME [IUPAC] synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,25-diol" RELATED [PDBeChem] synonym: "(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" RELATED [JCBN] synonym: "25(OH)D3" RELATED [ChEBI] synonym: "25-hydroxycholecalciferol" RELATED [JCBN] synonym: "25-Hydroxyvitamin D3" RELATED [KEGG_COMPOUND] synonym: "25-hydroxyvitamin D3" RELATED [ChEBI] synonym: "3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL" RELATED [PDBeChem] synonym: "Calcidiol" EXACT [KEGG_COMPOUND] synonym: "calcidiol" EXACT [UniProt] synonym: "Calcifediol" RELATED [KEGG_COMPOUND] synonym: "calcifediol" RELATED INN [ChEBI] synonym: "calcifediol" RELATED INN [WHO_MedNet] synonym: "Calcifediol anhydrous" RELATED [KEGG_COMPOUND] synonym: "calcifediolum" RELATED INN [ChEBI] synonym: "Rayaldee" RELATED BRAND_NAME [ChEBI] xref: Beilstein:4270041 {source="Beilstein"} xref: CAS:19356-17-3 {source="ChemIDplus"} xref: CAS:19356-17-3 {source="KEGG COMPOUND"} xref: Drug_Central:464 {source="DrugCentral"} xref: DrugBank:DB00146 xref: KEGG:C01561 xref: LIPID_MAPS_instance:LMST03020246 {source="LIPID MAPS"} xref: PDBeChem:VDY xref: PMID:16549446 {source="Europe PMC"} xref: PMID:18689406 {source="Europe PMC"} xref: PMID:22487892 {source="Europe PMC"} xref: PMID:22536761 {source="Europe PMC"} xref: PMID:23090338 {source="Europe PMC"} xref: PMID:23566108 {source="Europe PMC"} xref: PMID:9080330 {source="Europe PMC"} xref: Reaxys:4270041 {source="Reaxys"} xref: Wikipedia:Calcifediol is_a: CHEBI:73558 ! D3 vitamins property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H44O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JWUBBDSIWDLEOM-DTOXIADCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "400.63706" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "400.33413" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)(C)O" xsd:string [Term] id: CHEBI:17948 name: (+)-taxifolin namespace: chebi_ontology alt_id: CHEBI:15206 alt_id: CHEBI:23764 alt_id: CHEBI:42225 alt_id: CHEBI:9415 def: "A taxifolin that has (2R,3R)-configuration." [] subset: 3_STAR synonym: "(+)-Dihydroquercetin" RELATED [KEGG_COMPOUND] synonym: "(+)-Taxifolin" EXACT [KEGG_COMPOUND] synonym: "(+)-taxifolin" RELATED [] synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "(2R,3R)-dihydroquercetin" RELATED [ChemIDplus] synonym: "(2R,3R)-dihydroquercetin" RELATED [UniProt] synonym: "(2R-trans)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4-benzopyrone" RELATED [ChemIDplus] synonym: "Dihydroquercetin" RELATED [KEGG_COMPOUND] synonym: "Taxifolin" RELATED [KEGG_COMPOUND] synonym: "trans-Dihydroquercetin" RELATED [KEGG_COMPOUND] xref: Beilstein:93548 {source="Beilstein"} xref: CAS:480-18-2 {source="ChemIDplus"} xref: CAS:480-18-2 {source="KEGG COMPOUND"} xref: DrugBank:DB02224 xref: KEGG:C01617 xref: KNApSAcK:C00000677 xref: LINCS:LSM-5990 xref: PDBeChem:DQH xref: Wikipedia:Taxifolin is_a: CHEBI:24697 ! hydroxyflavanone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CXQWRCVTCMQVQX-LSDHHAIUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "304.25160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "304.05830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:17965 name: isoorientin namespace: chebi_ontology alt_id: CHEBI:14471 alt_id: CHEBI:24905 alt_id: CHEBI:6034 def: "A flavone C-glycoside consisting of luteolin having a beta-D-glucosyl residue at the 6-position." [] subset: 3_STAR synonym: "(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC] synonym: "2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChEBI] synonym: "Homoorientin" RELATED [ChemIDplus] synonym: "Isoorientin" EXACT [KEGG_COMPOUND] synonym: "isoorientin" RELATED [] synonym: "Luteolin-6-C-beta-D-glucoside" RELATED [ChEBI] xref: CAS:4261-42-1 {source="ChemIDplus"} xref: CAS:4261-42-1 {source="KEGG COMPOUND"} xref: KEGG:C01821 xref: KNApSAcK:C00001055 xref: LIPID_MAPS_instance:LMPK12110469 {source="LIPID MAPS"} xref: PMID:21080643 {source="Europe PMC"} xref: PMID:22529049 {source="Europe PMC"} xref: PMID:22948221 {source="Europe PMC"} xref: PMID:22980875 {source="Europe PMC"} xref: PMID:23026832 {source="Europe PMC"} xref: PMID:23220614 {source="Europe PMC"} xref: Reaxys:68256 {source="Reaxys"} xref: Wikipedia:Isoorientin is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H20O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODBRNZZJSYPIDI-VJXVFPJBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "448.37690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "448.10056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:17992 name: sucrose namespace: chebi_ontology alt_id: CHEBI:15128 alt_id: CHEBI:26812 alt_id: CHEBI:45795 alt_id: CHEBI:9314 def: "A glycosyl glycoside formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose." [] subset: 3_STAR synonym: "1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside" RELATED [KEGG_COMPOUND] synonym: "beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "beta-D-Fruf-(2<->1)-alpha-D-Glcp" RELATED [JCBN] synonym: "Cane sugar" RELATED [KEGG_COMPOUND] synonym: "sacarosa" RELATED [ChEBI] synonym: "Saccharose" RELATED [KEGG_COMPOUND] synonym: "Sacharose" RELATED [ChEBI] synonym: "SUCROSE" EXACT [PDBeChem] synonym: "Sucrose" EXACT [KEGG_COMPOUND] synonym: "sucrose" EXACT [UniProt] synonym: "table sugar" RELATED [ChemIDplus] synonym: "White sugar" RELATED [HMDB] xref: Beilstein:90825 {source="Beilstein"} xref: CAS:57-50-1 {source="KEGG COMPOUND"} xref: CAS:57-50-1 {source="ChemIDplus"} xref: CAS:57-50-1 {source="NIST Chemistry WebBook"} xref: Drug_Central:4610 {source="DrugCentral"} xref: DrugBank:DB02772 xref: Gmelin:97695 {source="Gmelin"} xref: HMDB:HMDB0000258 xref: KEGG:C00089 xref: KEGG:D00025 xref: KEGG:D06533 xref: KEGG:G00370 xref: KNApSAcK:C00001151 xref: MetaCyc:SUCROSE xref: PDBeChem:SUC xref: PMID:11021636 {source="Europe PMC"} xref: PMID:11093712 {source="Europe PMC"} xref: PMID:11111003 {source="Europe PMC"} xref: PMID:12065720 {source="Europe PMC"} xref: PMID:12706980 {source="Europe PMC"} xref: PMID:13508893 {source="Europe PMC"} xref: PMID:15291457 {source="Europe PMC"} xref: PMID:15660210 {source="Europe PMC"} xref: PMID:15792978 {source="Europe PMC"} xref: PMID:15845855 {source="Europe PMC"} xref: PMID:16228482 {source="Europe PMC"} xref: PMID:16304615 {source="Europe PMC"} xref: PMID:16313996 {source="Europe PMC"} xref: PMID:16525719 {source="Europe PMC"} xref: PMID:16660545 {source="Europe PMC"} xref: PMID:16663947 {source="Europe PMC"} xref: PMID:16665852 {source="Europe PMC"} xref: PMID:17233733 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17597061 {source="Europe PMC"} xref: PMID:18625236 {source="Europe PMC"} xref: PMID:19199566 {source="Europe PMC"} xref: PMID:19726178 {source="Europe PMC"} xref: PMID:21703290 {source="Europe PMC"} xref: PMID:21972845 {source="Europe PMC"} xref: PMID:22085755 {source="Europe PMC"} xref: PMID:22311778 {source="Europe PMC"} xref: PMID:22404833 {source="Europe PMC"} xref: PMID:22751876 {source="Europe PMC"} xref: Reaxys:1435311 {source="Reaxys"} xref: Reaxys:90825 {source="Reaxys"} xref: Wikipedia:Sucrose is_a: CDNO:0000004 ! free sugar is_a: CHEBI:36233 ! disaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CZMRCDWAGMRECN-UGDNZRGBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "342.29650" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "342.11621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:17996 name: chloride namespace: chebi_ontology alt_id: CHEBI:13291 alt_id: CHEBI:13970 alt_id: CHEBI:3616 alt_id: CHEBI:3731 alt_id: CHEBI:48804 def: "A halide anion formed when chlorine picks up an electron to form an an anion." [] subset: 3_STAR synonym: "Chloride" EXACT [KEGG_COMPOUND] synonym: "chloride" EXACT [UniProt] synonym: "chloride" EXACT IUPAC_NAME [IUPAC] synonym: "CHLORIDE ION" RELATED [PDBeChem] synonym: "Chloride ion" RELATED [KEGG_COMPOUND] synonym: "Chloride(1-)" RELATED [ChemIDplus] synonym: "chloride(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "Chlorine anion" RELATED [NIST_Chemistry_WebBook] synonym: "Cl(-)" RELATED [IUPAC] synonym: "Cl-" RELATED [KEGG_COMPOUND] xref: Beilstein:3587171 {source="Beilstein"} xref: CAS:16887-00-6 {source="ChemIDplus"} xref: CAS:16887-00-6 {source="NIST Chemistry WebBook"} xref: CAS:16887-00-6 {source="KEGG COMPOUND"} xref: Gmelin:14910 {source="Gmelin"} xref: KEGG:C00115 xref: KEGG:C00698 xref: PDBeChem:CL xref: UM-BBD_compID:c0884 {source="UM-BBD"} is_a: CDNO:0000016 ! dietary chlorine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClH/h1H/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VEXZGXHMUGYJMC-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "35.45270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "34.96940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-]" xsd:string [Term] id: CHEBI:18024 name: D-galacturonic acid namespace: chebi_ontology alt_id: CHEBI:20976 alt_id: CHEBI:20978 def: "The D-enantiomer of galacturonic acid. It is the main component of pectin." [] subset: 3_STAR synonym: "D-galacturonate" RELATED [ChEBI] synonym: "D-galacturonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "D-galacturonic acids" RELATED [ChEBI] xref: PMID:21683149 {source="Europe PMC"} xref: PMID:24502254 {source="Europe PMC"} is_a: CHEBI:33830 ! galacturonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "194.140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "194.04265" xsd:string [Term] id: CHEBI:18026 name: 2,3-dihydroxybenzoic acid namespace: chebi_ontology alt_id: CHEBI:19320 alt_id: CHEBI:41901 alt_id: CHEBI:885 def: "A dihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 3. It occurs naturally in Phyllanthus acidus and in the aquatic fern Salvinia molesta." [] subset: 3_STAR synonym: "2,3 DHB" RELATED [NIST_Chemistry_WebBook] synonym: "2,3-DIHYDROXY-BENZOIC ACID" RELATED [PDBeChem] synonym: "2,3-Dihydroxybenzoic acid" EXACT [KEGG_COMPOUND] synonym: "2,3-dihydroxybenzoic acid" EXACT [ChEBI] synonym: "2,3-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2,3-dihydroxybenzoic acid" RELATED [] synonym: "2-pyrocatechuic acid" RELATED [ChemIDplus] synonym: "3-hydroxysalicylic acid" RELATED [ChemIDplus] synonym: "catechol-3-carboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "DOBK" RELATED [NIST_Chemistry_WebBook] synonym: "o-pyrocatechuic acid" RELATED [ChemIDplus] synonym: "pyrocatechuic acid" RELATED [ChemIDplus] xref: Beilstein:2209117 {source="Beilstein"} xref: CAS:303-38-8 {source="ChemIDplus"} xref: CAS:303-38-8 {source="NIST Chemistry WebBook"} xref: CAS:303-38-8 {source="KEGG COMPOUND"} xref: DrugBank:DB01672 xref: HMDB:HMDB0000397 xref: KEGG:C00196 xref: KNApSAcK:C00002669 xref: PDBeChem:DBH xref: PMID:17065237 {source="Europe PMC"} xref: PMID:24171385 {source="Europe PMC"} xref: PMID:3575393 {source="Europe PMC"} xref: Reaxys:2209117 {source="Reaxys"} xref: Wikipedia:2\,3-Dihydroxybenzoic_acid is_a: CHEBI:24676 ! hydroxybenzoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GLDQAMYCGOIJDV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.12010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.02661" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1cccc(O)c1O" xsd:string [Term] id: CHEBI:18035 name: diglyceride namespace: chebi_ontology alt_id: CHEBI:14135 alt_id: CHEBI:23653 alt_id: CHEBI:4481 def: "A glyceride that is glycerol in which any two of the hydroxy groups have been acylated. In the structure shown, two of the R groups (positions not specified) are acyl groups while the remaining R group can be either H or an alkyl group." [] subset: 3_STAR synonym: "a diacylglycerol" RELATED [UniProt] synonym: "di-O-acylglycerols" RELATED [ChEBI] synonym: "Diacylglycerol" RELATED [KEGG_COMPOUND] synonym: "diacylglycerols" RELATED [LIPID_MAPS] synonym: "Diglyceride" EXACT [KEGG_COMPOUND] synonym: "diglycerides" EXACT IUPAC_NAME [IUPAC] synonym: "diglycerides" RELATED [ChEBI] xref: KEGG:C00165 xref: LIPID_MAPS_class:LMGL0201 {source="LIPID MAPS"} is_a: CHEBI:18059 ! lipid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H6O5R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "89.07000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.02387" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]OCC(CO[*])O[*]" xsd:string [Term] id: CHEBI:18059 name: lipid namespace: chebi_ontology alt_id: CHEBI:14517 alt_id: CHEBI:25054 alt_id: CHEBI:6486 def: "'Lipids' is a loosely defined term for substances of biological origin that are soluble in nonpolar solvents. They consist of saponifiable lipids, such as glycerides (fats and oils) and phospholipids, as well as nonsaponifiable lipids, principally steroids." [] subset: 3_STAR synonym: "Lipid" EXACT [KEGG_COMPOUND] synonym: "lipids" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C01356 is_a: CDNO:0000001 ! dietary chemical component [Term] id: CHEBI:18067 name: phylloquinone namespace: chebi_ontology alt_id: CHEBI:11611 alt_id: CHEBI:14833 alt_id: CHEBI:26105 alt_id: CHEBI:45148 alt_id: CHEBI:8181 def: "A member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones." [] subset: 3_STAR synonym: "2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione" RELATED [ChemIDplus] synonym: "2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone" RELATED [NIST_Chemistry_WebBook] synonym: "2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC] synonym: "2-Methyl-3-phytyl-1,4-naphthochinon" RELATED [ChemIDplus] synonym: "2-methyl-3-phytyl-1,4-naphthoquinone" RELATED [KEGG_COMPOUND] synonym: "3-phytylmenadione" RELATED [ChemIDplus] synonym: "alpha-phylloquinone" RELATED [NIST_Chemistry_WebBook] synonym: "fitomenadiona" RELATED INN [WHO_MedNet] synonym: "fitomenadione" RELATED [ChemIDplus] synonym: "Mephyton" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Phyllochinon" RELATED [ChemIDplus] synonym: "Phyllochinonum" RELATED [ChemIDplus] synonym: "PHYLLOQUINONE" EXACT [PDBeChem] synonym: "Phylloquinone" EXACT [KEGG_COMPOUND] synonym: "phylloquinone" EXACT [UniProt] synonym: "phytomenadione" RELATED INN [WHO_MedNet] synonym: "phytomenadionum" RELATED INN [WHO_MedNet] synonym: "phytonadione" RELATED [KEGG_COMPOUND] synonym: "Phytonadionum" RELATED [ChemIDplus] synonym: "Phytylmenadione" RELATED [ChemIDplus] synonym: "trans-Phylloquinone" RELATED [NIST_Chemistry_WebBook] synonym: "Vitamin K1" RELATED [KEGG_COMPOUND] synonym: "vitamin K1" RELATED [ChEBI] synonym: "vitamin K1(20)" RELATED [ChemIDplus] xref: CAS:84-80-0 {source="KEGG COMPOUND"} xref: CAS:84-80-0 {source="ChemIDplus"} xref: CAS:84-80-0 {source="NIST Chemistry WebBook"} xref: Chemspider:4447652 xref: Drug_Central:2843 {source="DrugCentral"} xref: DrugBank:DB01022 xref: HMDB:HMDB0003555 xref: KEGG:C02059 xref: KEGG:D00148 xref: KNApSAcK:C00002868 xref: LIPID_MAPS_instance:LMPR02030028 {source="LIPID MAPS"} xref: MetaCyc:2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE xref: PDBeChem:PQN xref: PMCID:PMC6577341 {source="Europe PMC"} xref: PMCID:PMC8180628 {source="Europe PMC"} xref: PMID:1009028 {source="Europe PMC"} xref: PMID:10701947 {source="Europe PMC"} xref: PMID:10893417 {source="Europe PMC"} xref: PMID:11003724 {source="Europe PMC"} xref: PMID:15686525 {source="Europe PMC"} xref: PMID:15773196 {source="Europe PMC"} xref: PMID:19588895 {source="Europe PMC"} xref: PMID:19996170 {source="Europe PMC"} xref: PMID:21169510 {source="Europe PMC"} xref: PMID:21645693 {source="Europe PMC"} xref: PMID:21844348 {source="Europe PMC"} xref: PMID:21914559 {source="Europe PMC"} xref: PMID:27337968 {source="Europe PMC"} xref: PMID:2851012 {source="Europe PMC"} xref: PMID:30609653 {source="Europe PMC"} xref: PMID:32090699 {source="Europe PMC"} xref: PMID:32109957 {source="Europe PMC"} xref: PMID:32221088 {source="Europe PMC"} xref: PMID:32222983 {source="Europe PMC"} xref: PMID:32445363 {source="Europe PMC"} xref: PMID:33793953 {source="Europe PMC"} xref: PMID:33968245 {source="Europe PMC"} xref: PMID:34134516 {source="Europe PMC"} xref: PMID:5511811 {source="Europe PMC"} xref: PMID:7657478 {source="Europe PMC"} xref: Reaxys:2568816 {source="Reaxys"} xref: Wikipedia:Phytomenadione is_a: CHEBI:28384 ! vitamin K property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C31H46O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MBWXNTAXLNYFJB-NKFFZRIASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "450.707" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "450.34978" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O" xsd:string [Term] id: CHEBI:18088 name: formononetin namespace: chebi_ontology alt_id: CHEBI:14279 alt_id: CHEBI:18194 alt_id: CHEBI:24086 alt_id: CHEBI:5146 def: "A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by a methoxy group at position 4'." [] subset: 3_STAR synonym: "4'-O-methyldaidzein" RELATED [ChEBI] synonym: "7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone" RELATED [HMDB] synonym: "7-hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one" RELATED [ChEBI] synonym: "7-Hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one" RELATED [HMDB] synonym: "7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "7-Hydroxy-4'-methoxyisoflavone" RELATED [HMDB] synonym: "biochanin B" RELATED [ChEBI] synonym: "Formononetin" EXACT [KEGG_COMPOUND] synonym: "formononetin" RELATED [] synonym: "formononetol" RELATED [ChEBI] xref: Beilstein:1288158 {source="Beilstein"} xref: CAS:485-72-3 {source="KEGG COMPOUND"} xref: HMDB:HMDB0005808 xref: KEGG:C00858 xref: KNApSAcK:C00002525 xref: LINCS:LSM-19000 xref: LIPID_MAPS_instance:LMPK12050037 {source="LIPID MAPS"} xref: MetaCyc:FORMONONETIN xref: PMID:16108819 {source="Europe PMC"} xref: PMID:24023812 {source="Europe PMC"} xref: Reaxys:237979 {source="Reaxys"} xref: Wikipedia:Formononetin is_a: CHEBI:38757 ! isoflavones property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H12O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HKQYGTCOTHHOMP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "268.26410" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "268.07356" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O" xsd:string [Term] id: CHEBI:18101 name: 4-hydroxyphenylacetic acid namespace: chebi_ontology alt_id: CHEBI:12014 alt_id: CHEBI:1874 alt_id: CHEBI:20419 alt_id: CHEBI:40091 def: "A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group." [] subset: 3_STAR synonym: "(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(p-hydroxyphenyl)acetic acid" RELATED [ChemIDplus] synonym: "4-carboxymethylphenol" RELATED [ChemIDplus] synonym: "4-hydroxybenzeneacetic acid" RELATED [ChemIDplus] synonym: "4-Hydroxyphenylacetate" RELATED [KEGG_COMPOUND] synonym: "4-Hydroxyphenylacetic acid" EXACT [KEGG_COMPOUND] synonym: "p-hydroxyphenylacetic acid" RELATED [ChemIDplus] xref: CAS:156-38-7 {source="NIST Chemistry WebBook"} xref: CAS:156-38-7 {source="KEGG COMPOUND"} xref: CAS:156-38-7 {source="ChemIDplus"} xref: HMDB:HMDB0000020 xref: KEGG:C00642 xref: MetaCyc:4-HYDROXYPHENYLACETATE xref: PDBeChem:4HP xref: PMID:11339992 {source="Europe PMC"} xref: PMID:21476434 {source="Europe PMC"} xref: PMID:22296160 {source="Europe PMC"} xref: PMID:24636068 {source="Europe PMC"} xref: PMID:24831010 {source="Europe PMC"} xref: PMID:7126379 {source="Europe PMC"} xref: PMID:977696 {source="Europe PMC"} xref: Reaxys:1448766 {source="Reaxys"} xref: UM-BBD_compID:c0271 {source="UM-BBD"} xref: Wikipedia:4-hydroxyphenylacetic_acid is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XQXPVVBIMDBYFF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.14732" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.04734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)Cc1ccc(O)cc1" xsd:string [Term] id: CHEBI:18125 name: trans-2-coumaric acid namespace: chebi_ontology alt_id: CHEBI:1047 alt_id: CHEBI:11541 alt_id: CHEBI:19516 alt_id: CHEBI:27048 alt_id: CHEBI:39811 def: "The trans-isomer of 2-coumaric acid." [] subset: 3_STAR synonym: "(2E)-3-(2-hydroxyphenyl)-2-propenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID" RELATED [PDBeChem] synonym: "(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-2-hydroxycinnamic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(E)-3-(2-hydroxy-phenyl)-acrylic acid" RELATED [ChEBI] synonym: "(E)-3-(2-hydroxyphenyl)-2-propenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(E)-o-hydroxycinnamic acid" RELATED [ChemIDplus] synonym: "2-Coumarate" RELATED [KEGG_COMPOUND] synonym: "2-Coumaric acid" RELATED [KEGG_COMPOUND] synonym: "2-Hydroxycinnamate" RELATED [KEGG_COMPOUND] synonym: "o-Coumaric acid" RELATED [KEGG_COMPOUND] synonym: "o-hydroxy-trans-cinnamic acid" RELATED [NIST_Chemistry_WebBook] synonym: "trans-2-Hydroxycinnamate" RELATED [KEGG_COMPOUND] synonym: "trans-2-Hydroxycinnamic acid" RELATED [KEGG_COMPOUND] synonym: "trans-o-hydroxycinnamic acid" RELATED [ChemIDplus] xref: Beilstein:1100900 {source="ChemIDplus"} xref: CAS:583-17-5 {source="KEGG COMPOUND"} xref: CAS:614-60-8 {source="ChemIDplus"} xref: CAS:614-60-8 {source="NIST Chemistry WebBook"} xref: CAS:614-60-8 {source="KEGG COMPOUND"} xref: DrugBank:DB01650 xref: Gmelin:1319861 {source="Gmelin"} xref: HMDB:HMDB0002641 xref: KEGG:C01772 xref: PDBeChem:2HC xref: PMID:23293469 {source="Europe PMC"} xref: Reaxys:1100900 {source="Reaxys"} xref: Wikipedia:O-Coumaric_acid is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PMOWTIHVNWZYFI-AATRIKPKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.15802" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.04734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)\\C=C\\c1ccccc1O" xsd:string [Term] id: CHEBI:18128 name: luteolin 7-O-beta-D-glucosiduronic acid namespace: chebi_ontology alt_id: CHEBI:14538 alt_id: CHEBI:14540 alt_id: CHEBI:25090 alt_id: CHEBI:6583 def: "A luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 7-position." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Cyanidenon-7-O-beta-D-glucuronic acid" RELATED [ChemIDplus] synonym: "Luteolin 7-glucuronide" RELATED [ChemIDplus] synonym: "luteolin 7-O-beta-D-glucosiduronic acid" RELATED [] synonym: "Luteolin 7-O-beta-D-glucuronopyranoside" RELATED [ChemIDplus] synonym: "Luteolin 7-O-glucuronide" RELATED [KEGG_COMPOUND] xref: CAS:29741-10-4 {source="ChemIDplus"} xref: KEGG:C03515 xref: LIPID_MAPS_instance:LMPK12110644 {source="LIPID MAPS"} xref: MetaCyc:LUTEOLIN-7-O-BETA-D-GLUCURONIDE xref: PMID:12088434 {source="Europe PMC"} xref: PMID:1620743 {source="Europe PMC"} xref: PMID:7766058 {source="Europe PMC"} xref: Reaxys:5785426 {source="Reaxys"} is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H18O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VSUOKLTVXQRUSG-ZFORQUDYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "462.36042" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "462.07983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:18135 name: catechol namespace: chebi_ontology alt_id: CHEBI:135158 alt_id: CHEBI:13950 alt_id: CHEBI:23054 alt_id: CHEBI:3467 alt_id: CHEBI:41441 def: "A benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other." [] subset: 3_STAR synonym: "1,2-Benzenediol" RELATED [KEGG_COMPOUND] synonym: "1,2-Dihydroxybenzene" RELATED [KEGG_COMPOUND] synonym: "2-hydroxyphenol" RELATED [ChEBI] synonym: "alpha-hydroxyphenol" RELATED [ChEBI] synonym: "benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC] synonym: "Brenzcatechin" RELATED [KEGG_COMPOUND] synonym: "Catechol" EXACT [KEGG_COMPOUND] synonym: "catechol" EXACT [UniProt] synonym: "o-Benzenediol" RELATED [KEGG_COMPOUND] synonym: "o-hydroxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "pyrocatechin" RELATED [ChEBI] synonym: "Pyrocatechol" RELATED [KEGG_COMPOUND] xref: Beilstein:471401 {source="Beilstein"} xref: CAS:120-80-9 {source="ChemIDplus"} xref: CAS:120-80-9 {source="NIST Chemistry WebBook"} xref: CAS:120-80-9 {source="KEGG COMPOUND"} xref: CAS:12385-08-9 {source="KEGG COMPOUND"} xref: DrugBank:DB02232 xref: Gmelin:2936 {source="Gmelin"} xref: HMDB:HMDB0000957 xref: KEGG:C00090 xref: KEGG:C01785 xref: KEGG:C15571 xref: KNApSAcK:C00002644 xref: MetaCyc:CATECHOL xref: PDBeChem:CAQ xref: PMID:10651166 {source="Europe PMC"} xref: PMID:11470755 {source="Europe PMC"} xref: PMID:15951152 {source="Europe PMC"} xref: PMID:16610220 {source="Europe PMC"} xref: Reaxys:471401 {source="Reaxys"} xref: UM-BBD_compID:c0097 {source="UM-BBD"} xref: Wikipedia:Catechol is_a: CHEBI:33570 ! benzenediols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YCIMNLLNPGFGHC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "110.11064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "110.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccccc1O" xsd:string [Term] id: CHEBI:18152 name: myricetin namespace: chebi_ontology alt_id: CHEBI:14636 alt_id: CHEBI:44341 alt_id: CHEBI:7053 def: "A hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7. It has been isolated from the leaves of Myrica rubra and other plants." [] subset: 3_STAR synonym: "3,3',4',5,5',7-Hexahydroxyflavone" RELATED [ChemIDplus] synonym: "3,5,7,3',4',5'-Hexahydroxyflavone" RELATED [KEGG_COMPOUND] synonym: "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "Cannabiscetin" RELATED [ChemIDplus] synonym: "Myricetin" EXACT [KEGG_COMPOUND] synonym: "Myricetol" RELATED [ChemIDplus] xref: Beilstein:332331 {source="Beilstein"} xref: CAS:529-44-2 {source="KEGG COMPOUND"} xref: CAS:529-44-2 {source="ChemIDplus"} xref: DrugBank:DB02375 xref: HMDB:HMDB0002755 xref: KEGG:C10107 xref: KNApSAcK:C00001071 xref: LINCS:LSM-2957 xref: LIPID_MAPS_instance:LMPK12110001 {source="LIPID MAPS"} xref: MetaCyc:MYRICETIN xref: PDBeChem:MYC xref: PMID:19407970 {source="Europe PMC"} xref: PMID:19778600 {source="Europe PMC"} xref: PMID:22482362 {source="Europe PMC"} xref: PMID:23099505 {source="Europe PMC"} xref: PMID:23232835 {source="Europe PMC"} xref: PMID:23265454 {source="Europe PMC"} xref: PMID:23736695 {source="Europe PMC"} xref: Reaxys:332331 {source="Reaxys"} xref: Wikipedia:Myricetin is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IKMDFBPHZNJCSN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "318.23510" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "318.03757" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O" xsd:string [Term] id: CHEBI:18154 name: polysaccharide namespace: chebi_ontology alt_id: CHEBI:14864 alt_id: CHEBI:26205 alt_id: CHEBI:8322 def: "A biomacromolecule consisting of large numbers of monosaccharide residues linked glycosidically. This term is commonly used only for those containing more than ten monosaccharide residues." [] subset: 3_STAR synonym: "Glycan" RELATED [KEGG_COMPOUND] synonym: "Glycane" RELATED [ChEBI] synonym: "glycans" RELATED [IUPAC] synonym: "Glykan" RELATED [ChEBI] synonym: "Glykane" RELATED [ChEBI] synonym: "polisacarido" RELATED [ChEBI] synonym: "polisacaridos" RELATED [IUPAC] synonym: "Polysaccharide" EXACT [KEGG_COMPOUND] synonym: "polysaccharides" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C00420 is_a: CHEBI:16646 ! carbohydrate [Term] id: CHEBI:18176 name: 2-coumaric acid namespace: chebi_ontology alt_id: CHEBI:1151 alt_id: CHEBI:19517 alt_id: CHEBI:19633 def: "A monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring." [] subset: 3_STAR synonym: "2-Hydroxycinnamate" RELATED [KEGG_COMPOUND] synonym: "2-hydroxycinnamic acid" RELATED [ChemIDplus] synonym: "3-(2-hydroxyphenyl)acrylic acid" RELATED [ChEBI] synonym: "3-(2-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "o-coumaric acid, 2-hydroxycinnamic acid" RELATED [] xref: AGR:IND43878326 {source="Europe PMC"} xref: AGR:IND44077244 {source="Europe PMC"} xref: Beilstein:2207352 {source="Beilstein"} xref: CAS:583-17-5 {source="ChemIDplus"} xref: KEGG:C03549 xref: PMID:24248866 {source="Europe PMC"} xref: PMID:24868863 {source="Europe PMC"} xref: Reaxys:2207352 {source="Reaxys"} is_a: CHEBI:23401 ! coumaric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PMOWTIHVNWZYFI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.15802" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.04734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=Cc1ccccc1O)C(O)=O" xsd:string [Term] id: CHEBI:18185 name: gamma-tocopherol namespace: chebi_ontology alt_id: CHEBI:10579 alt_id: CHEBI:12406 alt_id: CHEBI:24199 def: "A tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 7 and 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils." [] subset: 3_STAR synonym: "(+)-gamma-tocopherol" RELATED [HMDB] synonym: "(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol" RELATED [IUPAC] synonym: "(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(2R)-3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus] synonym: "(2R,4'R,8'R)-gamma-tocopherol" RELATED [HMDB] synonym: "(R,R,R)-gamma-tocopherol" RELATED [HMDB] synonym: "7,8-dimethyltocol" RELATED [ChEBI] synonym: "D-gamma-tocopherol" RELATED [ChemIDplus] synonym: "E308" RELATED [ChEBI] synonym: "gamma-Tocopherol" EXACT [KEGG_COMPOUND] synonym: "gamma-tocopherol" EXACT [UniProt] synonym: "RRR-gamma-tocopherol" RELATED [ChEBI] synonym: "γ-tocopherol" RELATED [] xref: AGR:IND605428769 {source="Europe PMC"} xref: AGR:IND607289207 {source="Europe PMC"} xref: Beilstein:93072 {source="Beilstein"} xref: CAS:54-28-4 {source="ChemIDplus"} xref: CAS:54-28-4 {source="KEGG COMPOUND"} xref: Chemspider:83708 xref: DrugBank:DB15394 xref: FooDB:FDB002431 xref: HMDB:HMDB0001492 xref: KEGG:C02483 xref: KNApSAcK:C00007365 xref: LIPID_MAPS_instance:LMPR02020065 {source="LIPID MAPS"} xref: MetaCyc:GAMA-TOCOPHEROL xref: PMID:10875465 {source="Europe PMC"} xref: PMID:1146729 {source="Europe PMC"} xref: PMID:11811542 {source="Europe PMC"} xref: PMID:14871472 {source="Europe PMC"} xref: PMID:14988604 {source="Europe PMC"} xref: PMID:15189696 {source="Europe PMC"} xref: PMID:15190048 {source="Europe PMC"} xref: PMID:15213374 {source="Europe PMC"} xref: PMID:15256801 {source="Europe PMC"} xref: PMID:15493460 {source="Europe PMC"} xref: PMID:15753151 {source="Europe PMC"} xref: PMID:15932790 {source="Europe PMC"} xref: PMID:16115338 {source="Europe PMC"} xref: PMID:16336861 {source="Europe PMC"} xref: PMID:16384840 {source="Europe PMC"} xref: PMID:16400056 {source="Europe PMC"} xref: PMID:16481153 {source="Europe PMC"} xref: PMID:16875031 {source="Europe PMC"} xref: PMID:17823432 {source="Europe PMC"} xref: PMID:18582912 {source="Europe PMC"} xref: PMID:19838939 {source="Europe PMC"} xref: PMID:22411374 {source="Europe PMC"} xref: PMID:22513202 {source="Europe PMC"} xref: PMID:22607470 {source="Europe PMC"} xref: PMID:22888664 {source="Europe PMC"} xref: PMID:23429409 {source="Europe PMC"} xref: PMID:2388136 {source="Europe PMC"} xref: PMID:23993952 {source="Europe PMC"} xref: PMID:25501796 {source="Europe PMC"} xref: PMID:25916693 {source="Europe PMC"} xref: PMID:28211759 {source="Europe PMC"} xref: PMID:28506847 {source="Europe PMC"} xref: PMID:28629117 {source="Europe PMC"} xref: PMID:30361021 {source="Europe PMC"} xref: PMID:31136626 {source="Europe PMC"} xref: PMID:31583056 {source="Europe PMC"} xref: PMID:31957471 {source="Europe PMC"} xref: PMID:32065446 {source="Europe PMC"} xref: PMID:32197490 {source="Europe PMC"} xref: PMID:32488024 {source="Europe PMC"} xref: PMID:33352218 {source="Europe PMC"} xref: PMID:33549947 {source="Europe PMC"} xref: PMID:6618108 {source="Europe PMC"} xref: PMID:6875389 {source="Europe PMC"} xref: PMID:6959572 {source="Europe PMC"} xref: PMID:8514270 {source="Europe PMC"} xref: PMID:9537614 {source="Europe PMC"} xref: PMID:9808643 {source="Europe PMC"} xref: Reaxys:93072 {source="Reaxys"} xref: Wikipedia:Gamma-Tocopherol is_a: CHEBI:27013 ! tocopherol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H48O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QUEDXNHFTDJVIY-DQCZWYHMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "416.67952" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "416.36543" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1" xsd:string [Term] id: CHEBI:18186 name: tyrosine namespace: chebi_ontology alt_id: CHEBI:15277 alt_id: CHEBI:27176 alt_id: CHEBI:9800 def: "An alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring." [] subset: 3_STAR synonym: "2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC] synonym: "2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [KEGG_COMPOUND] synonym: "3-(p-Hydroxyphenyl)alanine" RELATED [KEGG_COMPOUND] synonym: "tirosina" RELATED [ChEBI] synonym: "Tyr" RELATED [ChEBI] synonym: "Tyrosin" RELATED [ChEBI] synonym: "Tyrosine" EXACT [KEGG_COMPOUND] synonym: "tyrosine" EXACT IUPAC_NAME [IUPAC] synonym: "Y" RELATED [ChEBI] xref: Beilstein:515881 {source="Beilstein"} xref: CAS:55520-40-6 {source="ChemIDplus"} xref: CAS:556-03-6 {source="KEGG COMPOUND"} xref: Gmelin:27744 {source="Gmelin"} xref: KEGG:C01536 xref: KNApSAcK:C00001397 xref: PMID:17190852 {source="Europe PMC"} xref: Reaxys:515881 {source="Reaxys"} is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H11NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUYCCCASQSFEME-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "181.18858" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "181.07389" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(Cc1ccc(O)cc1)C(O)=O" xsd:string [Term] id: CHEBI:181906 name: Polydextrose namespace: chebi_ontology subset: 2_STAR synonym: "6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol" EXACT IUPAC_NAME [SUBMITTER] xref: Chemspider:30782594 xref: HMDB:HMDB0133305 is_a: CHEBI:16646 ! carbohydrate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DLRVVLDZNNYCBX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "342.297" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "342.11621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O1C(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C(O)C1CO" xsd:string [Term] id: CHEBI:18211 name: citrulline namespace: chebi_ontology alt_id: CHEBI:14002 alt_id: CHEBI:3730 def: "The parent compound of the citrulline class consisting of ornithine having a carbamoyl group at the N(5)-position." [] subset: 3_STAR synonym: "2-amino-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-Amino-5-uredovaleric acid" RELATED [KEGG_COMPOUND] synonym: "Cit" RELATED [IUPAC] synonym: "citrulina" RELATED [ChEBI] synonym: "Citrullin" RELATED [ChEBI] synonym: "Citrulline" EXACT [KEGG_COMPOUND] synonym: "citrulline" EXACT IUPAC_NAME [IUPAC] synonym: "citrulline" RELATED [] synonym: "DL-2-amino-5-ureidovaleric acid" RELATED [ChemIDplus] synonym: "dl-citrulline" RELATED [NIST_Chemistry_WebBook] synonym: "N(5)-(aminocarbonyl)-DL-ornithine" RELATED [NIST_Chemistry_WebBook] synonym: "N(5)-(aminocarbonyl)ornithine" RELATED [ChEBI] synonym: "N(5)-carbamoyl-DL-ornithine" RELATED [NIST_Chemistry_WebBook] synonym: "N(5)-carbamoylornithine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1725417 {source="Beilstein"} xref: Beilstein:2328251 {source="Beilstein"} xref: CAS:627-77-0 {source="ChemIDplus"} xref: CAS:627-77-0 {source="NIST Chemistry WebBook"} xref: PMID:11094453 {source="Europe PMC"} xref: PMID:11113071 {source="Europe PMC"} xref: PMID:11696417 {source="Europe PMC"} xref: PMID:1378088 {source="Europe PMC"} xref: PMID:16082501 {source="Europe PMC"} xref: PMID:16708633 {source="Europe PMC"} xref: PMID:17005970 {source="Europe PMC"} xref: PMID:17513438 {source="Europe PMC"} xref: PMID:17558653 {source="Europe PMC"} xref: PMID:17693747 {source="Europe PMC"} xref: PMID:18437289 {source="Europe PMC"} xref: PMID:18440672 {source="Europe PMC"} xref: PMID:18989563 {source="Europe PMC"} xref: PMID:19144577 {source="Europe PMC"} xref: PMID:21129371 {source="Europe PMC"} xref: PMID:21482070 {source="Europe PMC"} xref: Reaxys:1725417 {source="Reaxys"} xref: Wikipedia:Citrulline is_a: CHEBI:83820 ! non-proteinogenic amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13N3O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RHGKLRLOHDJJDR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "175.18584" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "175.09569" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CCCNC(N)=O)C(O)=O" xsd:string [Term] id: CHEBI:18222 name: xylose namespace: chebi_ontology alt_id: CHEBI:10085 alt_id: CHEBI:15332 alt_id: CHEBI:27348 alt_id: CHEBI:33944 alt_id: CHEBI:46500 def: "An aldopentose, found in the embryos of most edible plants and used in medicine to test for malabsorption by administration in water to the patient." [] subset: 3_STAR synonym: "DL-xylose" RELATED [ChEBI] synonym: "Xyl" RELATED [JCBN] synonym: "xylo-pentose" EXACT IUPAC_NAME [IUPAC] synonym: "Xylose" EXACT [KEGG_COMPOUND] synonym: "xylose" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C01394 xref: Wikipedia:Xylose is_a: CHEBI:35381 ! monosaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.05282" xsd:string [Term] id: CHEBI:18224 name: isoeugenol namespace: chebi_ontology alt_id: CHEBI:14466 alt_id: CHEBI:6007 def: "A phenylpropanoid that is an isomer of eugenol in which the allyl substituent is replaced by a prop-1-enyl group." [] subset: 3_STAR synonym: "1-Hydroxy-2-methoxy-4-propen-1-ylbenzene" RELATED [ChemIDplus] synonym: "1-Hydroxy-2-methoxy-4-propenylbenzene" RELATED [NIST_Chemistry_WebBook] synonym: "2-methoxy-4-(prop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC] synonym: "2-Methoxy-4-propenylphenol" RELATED [ChemIDplus] synonym: "3-Methoxy-4-hydroxypropenylbenzene" RELATED [NIST_Chemistry_WebBook] synonym: "4-Hydroxy-3-methoxypropenylbenzene" RELATED [NIST_Chemistry_WebBook] synonym: "4-Propenylguaiacol" RELATED [ChemIDplus] synonym: "Isoeugenol" EXACT [KEGG_COMPOUND] synonym: "isoeugenol" EXACT [UniProt] synonym: "isoeugenol" RELATED [] synonym: "Propenylguaiacol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1909602 {source="Beilstein"} xref: CAS:97-54-1 {source="ChemIDplus"} xref: CAS:97-54-1 {source="NIST Chemistry WebBook"} xref: CAS:97-54-1 {source="KEGG COMPOUND"} xref: Gmelin:2235523 {source="Gmelin"} xref: KEGG:C10469 xref: PMID:11033063 {source="Europe PMC"} xref: PMID:17573874 {source="Europe PMC"} xref: PMID:17698059 {source="Europe PMC"} xref: PMID:18416757 {source="Europe PMC"} xref: PMID:21969073 {source="Europe PMC"} xref: PMID:21989800 {source="Europe PMC"} xref: PMID:22613214 {source="Europe PMC"} xref: PMID:22671430 {source="Europe PMC"} xref: PMID:22686307 {source="Europe PMC"} xref: PMID:22827268 {source="Europe PMC"} xref: PMID:23047101 {source="Europe PMC"} xref: PMID:23161090 {source="Europe PMC"} xref: PMID:23281757 {source="Europe PMC"} xref: PMID:23286982 {source="Europe PMC"} xref: PMID:23306890 {source="Europe PMC"} xref: PMID:23391906 {source="Europe PMC"} xref: PMID:23627552 {source="Europe PMC"} xref: PMID:29079364 {source="Europe PMC"} xref: PMID:9084914 {source="Europe PMC"} xref: Reaxys:1909602 {source="Reaxys"} xref: Wikipedia:Isoeugenol is_a: CHEBI:26004 ! phenylpropanoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BJIOGJUNALELMI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.20110" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.08373" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(C=CC)ccc1O" xsd:string [Term] id: CHEBI:18233 name: xyloglucan namespace: chebi_ontology alt_id: CHEBI:10081 alt_id: CHEBI:15330 alt_id: CHEBI:27344 def: "A glucan that consists of a backbone of alpha-(1->4)-linked glucose residues, most of which are substituted with (1->6)-linked xylose side-chains." [] subset: 3_STAR synonym: "Xyloglucan" EXACT [KEGG_COMPOUND] synonym: "xyloglucan" EXACT [UniProt] xref: KEGG:C00807 xref: Wikipedia:Xyloglucan is_a: CHEBI:61266 ! hemicellulose [Term] id: CHEBI:18237 name: glutamic acid namespace: chebi_ontology alt_id: CHEBI:24314 alt_id: CHEBI:5431 def: "An alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2." [] subset: 3_STAR synonym: "2-Aminoglutaric acid" RELATED [KEGG_COMPOUND] synonym: "2-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "DL-Glutamic acid" RELATED [KEGG_DRUG] synonym: "DL-Glutaminic acid" RELATED [KEGG_COMPOUND] synonym: "E" RELATED [ChEBI] synonym: "Glu" RELATED [ChEBI] synonym: "Glutamate" RELATED [KEGG_COMPOUND] synonym: "Glutamic acid" EXACT [KEGG_COMPOUND] synonym: "glutamic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Glutaminic acid" RELATED [KEGG_COMPOUND] synonym: "Glutaminsaeure" RELATED [ChEBI] xref: Beilstein:1723799 {source="Beilstein"} xref: CAS:617-65-2 {source="ChemIDplus"} xref: CAS:617-65-2 {source="NIST Chemistry WebBook"} xref: CAS:617-65-2 {source="KEGG COMPOUND"} xref: Gmelin:101971 {source="Gmelin"} xref: KEGG:C00302 xref: KEGG:D04341 xref: KNApSAcK:C00001358 xref: KNApSAcK:C00019577 xref: PMID:15739367 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:24616376 {source="Europe PMC"} xref: PMID:24984001 {source="Europe PMC"} xref: Reaxys:1723799 {source="Reaxys"} xref: Wikipedia:Glutamic_acid is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHUUTDBJXJRKMK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.12930" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.05316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CCC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:18243 name: dopamine namespace: chebi_ontology alt_id: CHEBI:11695 alt_id: CHEBI:11930 alt_id: CHEBI:14203 alt_id: CHEBI:1764 alt_id: CHEBI:23886 alt_id: CHEBI:43686 def: "Catechol in which the hydrogen at position 4 is substituted by a 2-aminoethyl group." [] subset: 3_STAR synonym: "2-(3,4-Dihydroxyphenyl)ethylamine" RELATED [KEGG_COMPOUND] synonym: "2-(3,4-dihydroxyphenyl)ethylamine" RELATED [ChEBI] synonym: "3,4-Dihydroxyphenethylamine" RELATED [KEGG_COMPOUND] synonym: "3-Hydroxytyramine" RELATED [ChemIDplus] synonym: "4-(2-Aminoethyl)-1,2-benzenediol" RELATED [KEGG_COMPOUND] synonym: "4-(2-aminoethyl)-1,2-benzenediol" RELATED [ChEBI] synonym: "4-(2-Aminoethyl)benzene-1,2-diol" RELATED [KEGG_COMPOUND] synonym: "4-(2-aminoethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC] synonym: "4-(2-aminoethyl)catechol" RELATED [ChemIDplus] synonym: "4-(2-aminoethyl)pyrocatechol" RELATED [ChemIDplus] synonym: "Deoxyepinephrine" RELATED [DrugBank] synonym: "dopamina" RELATED INN [ChemIDplus] synonym: "Dopamine" EXACT [KEGG_COMPOUND] synonym: "dopamine" RELATED INN [ChEBI] synonym: "dopaminum" RELATED INN [ChemIDplus] synonym: "Hydroxytyramin" RELATED [DrugBank] xref: CAS:51-61-6 {source="ChemIDplus"} xref: Drug_Central:947 {source="DrugCentral"} xref: DrugBank:DB00988 xref: HMDB:HMDB0000073 xref: KEGG:C03758 xref: KEGG:D07870 xref: KNApSAcK:C00001408 xref: LINCS:LSM-4630 xref: MetaCyc:DOPAMINE xref: PMID:10629745 {source="Europe PMC"} xref: PMID:11149432 {source="Europe PMC"} xref: PMID:9422813 {source="Europe PMC"} xref: Reaxys:1072822 {source="Reaxys"} xref: Wikipedia:Dopamine is_a: CHEBI:33570 ! benzenediols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H11NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VYFYYTLLBUKUHU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "153.17840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "153.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCc1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:18257 name: ornithine namespace: chebi_ontology alt_id: CHEBI:7784 def: "An alpha-amino acid that is pentanoic acid bearing two amino substituents at positions 2 and 5." [] subset: 3_STAR synonym: "2,5-Diaminopentanoic acid" RELATED [KEGG_COMPOUND] synonym: "2,5-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2,5-Diaminovaleric acid" RELATED [KEGG_COMPOUND] synonym: "DL-Ornithine" RELATED [ChemIDplus] synonym: "Orn" RELATED [IUPAC] synonym: "Ornithine" EXACT [KEGG_COMPOUND] synonym: "ornithine" EXACT IUPAC_NAME [IUPAC] synonym: "ornithine" RELATED [] xref: Beilstein:1722296 {source="Beilstein"} xref: CAS:616-07-9 {source="ChemIDplus"} xref: Gmelin:847696 {source="Gmelin"} xref: KEGG:C01602 xref: KNApSAcK:C00001384 xref: PMID:15449570 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: Reaxys:1722296 {source="Reaxys"} is_a: CHEBI:83820 ! non-proteinogenic amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AHLPHDHHMVZTML-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "132.16106" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.08988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCC(N)C(O)=O" xsd:string [Term] id: CHEBI:18287 name: L-fucose namespace: chebi_ontology alt_id: CHEBI:13102 alt_id: CHEBI:21293 def: "Any form of fucose having L configuration." [] subset: 3_STAR synonym: "(-)-fucose" RELATED [ChemIDplus] synonym: "(-)-L-fucose" RELATED [ChemIDplus] synonym: "6-deoxy-L-galactose" EXACT IUPAC_NAME [IUPAC] synonym: "L-(-)-fucose" RELATED [ChemIDplus] synonym: "L-Fuc" RELATED [JCBN] synonym: "L-fucose" EXACT IUPAC_NAME [IUPAC] synonym: "L-galactomethylose" RELATED [ChemIDplus] xref: CAS:2438-80-4 {source="ChemIDplus"} xref: PMID:20877283 {source="Europe PMC"} is_a: CHEBI:33984 ! fucose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.15648" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.06847" xsd:string [Term] id: CHEBI:18291 name: manganese atom namespace: chebi_ontology alt_id: CHEBI:13382 alt_id: CHEBI:25153 alt_id: CHEBI:6681 subset: 3_STAR synonym: "25Mn" RELATED [IUPAC] synonym: "Mangan" RELATED [NIST_Chemistry_WebBook] synonym: "Manganese" RELATED [KEGG_COMPOUND] synonym: "manganese" EXACT IUPAC_NAME [IUPAC] synonym: "manganese" RELATED [ChEBI] synonym: "manganeso" RELATED [ChEBI] synonym: "manganum" RELATED [ChEBI] synonym: "Mn" RELATED [IUPAC] synonym: "Mn" RELATED [UniProt] xref: CAS:7439-96-5 {source="KEGG COMPOUND"} xref: CAS:7439-96-5 {source="ChemIDplus"} xref: KEGG:C00034 xref: WebElements:Mn is_a: CDNO:0000027 ! dietary manganese property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Mn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Mn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PWHULOQIROXLJO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "54.93805" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "54.93804" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Mn]" xsd:string [Term] id: CHEBI:18303 name: phosphatidyl-L-serine namespace: chebi_ontology alt_id: CHEBI:14801 alt_id: CHEBI:26041 alt_id: CHEBI:8137 def: "A class of aminophospholipids in which a phosphatidyl group is esterified to the hydroxy group of serine." [] subset: 3_STAR synonym: "phosphatidyl-L-serines" RELATED [ChEBI] synonym: "Phosphatidylserine" RELATED [KEGG_COMPOUND] synonym: "PS" RELATED [ChEBI] synonym: "Ptd-L-Ser" RELATED [ChEBI] xref: DrugBank:DB00144 xref: HMDB:HMDB0014291 xref: KEGG:C02737 xref: MetaCyc:L-1-PHOSPHATIDYL-SERINE xref: Patent:EP2322184 xref: Patent:HK1046237 xref: Patent:US2011098249 xref: PMID:10540156 {source="Europe PMC"} xref: PMID:15533308 {source="Europe PMC"} xref: PMID:19687511 {source="Europe PMC"} xref: PMID:23543734 {source="Europe PMC"} xref: PMID:3106116 {source="Europe PMC"} xref: PMID:3196084 {source="Europe PMC"} xref: PMID:4153523 {source="Europe PMC"} xref: PMID:8204602 {source="Europe PMC"} xref: PMID:8626656 {source="Europe PMC"} xref: PMID:9677350 {source="Europe PMC"} xref: Wikipedia:Phosphatidylserine is_a: CHEBI:16247 ! phospholipid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H12NO10P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "313.156" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "313.01988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(COP(=O)(OC[C@@H](C(=O)O)N)O)OC(=O)*)OC(=O)*" xsd:string [Term] id: CHEBI:18305 name: hydroquinone O-beta-D-glucopyranoside namespace: chebi_ontology alt_id: CHEBI:14417 alt_id: CHEBI:2806 def: "A monosaccharide derivative that is hydroquinone attached to a beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage." [] subset: 3_STAR synonym: "4-hydroxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Arbutin" RELATED [KEGG_COMPOUND] synonym: "arbutin" EXACT [] synonym: "hydroquinone O-beta-D-glucopyranoside" EXACT [UniProt] synonym: "hydroquinone O-β-D-glucopyranoside" RELATED [] synonym: "Hydroquinone-O-beta-D-glucopyranoside" RELATED [KEGG_COMPOUND] synonym: "p-hydroxyphenyl beta-D-glucopyranoside" RELATED [ChemIDplus] synonym: "p-hydroxyphenyl beta-D-glucoside" RELATED [ChemIDplus] synonym: "Ursin" RELATED [KEGG_COMPOUND] synonym: "Uvasol" RELATED [KEGG_COMPOUND] xref: Beilstein:89673 {source="Beilstein"} xref: CAS:497-76-7 {source="ChemIDplus"} xref: CAS:497-76-7 {source="KEGG COMPOUND"} xref: Drug_Central:4267 {source="DrugCentral"} xref: HMDB:HMDB0029943 xref: KEGG:C06186 xref: KNApSAcK:C00002638 xref: LINCS:LSM-5255 xref: MetaCyc:HYDROQUINONE-O-BETA-D-GLUCOPYRANOSIDE xref: PMID:15287073 {source="Europe PMC"} xref: PMID:9518563 {source="Europe PMC"} xref: Reaxys:89673 {source="Reaxys"} xref: Wikipedia:Arbutin is_a: CHEBI:15891 ! taurine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H16O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BJRNKVDFDLYUGJ-RMPHRYRLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "272.25120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "272.08960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:18330 name: isovitexin namespace: chebi_ontology alt_id: CHEBI:14482 alt_id: CHEBI:22806 alt_id: CHEBI:2771 def: "A C-glycosyl compound that consists of apigenin substituted by a 1,5-anhydro-D-glucitol moiety at position 6." [] subset: 3_STAR synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC] synonym: "6-C-Glucosylapigenin" RELATED [KEGG_COMPOUND] synonym: "6-Glucosylapigenin" RELATED [ChemIDplus] synonym: "Apigenin 6-C-glucoside" RELATED [KEGG_COMPOUND] synonym: "Apigenin-6-C-glucoside" RELATED [KEGG_COMPOUND] synonym: "beta-D-isovitexin" RELATED [ChEBI] synonym: "Isovitexin" EXACT [KEGG_COMPOUND] synonym: "Saponaretin" RELATED [KEGG_COMPOUND] xref: Beilstein:66651 {source="Beilstein"} xref: CAS:29702-25-8 {source="KEGG COMPOUND"} xref: CAS:38953-85-4 {source="KEGG COMPOUND"} xref: KEGG:C01714 xref: KNApSAcK:C00001059 xref: LIPID_MAPS_instance:LMPK12110338 {source="LIPID MAPS"} xref: MetaCyc:ISOVITEXIN xref: PMID:16142640 {source="Europe PMC"} xref: PMID:22475010 {source="Europe PMC"} xref: PMID:22683902 {source="Europe PMC"} xref: PMID:23057589 {source="Europe PMC"} xref: Reaxys:66651 {source="Reaxys"} xref: Wikipedia:Isovitexin is_a: CHEBI:18388 ! apigenin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H20O10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MYXNWGACZJSMBT-VJXVFPJBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "432.37750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "432.10565" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1" xsd:string [Term] id: CHEBI:18346 name: vanillin namespace: chebi_ontology alt_id: CHEBI:15302 alt_id: CHEBI:1842 alt_id: CHEBI:20380 alt_id: CHEBI:48387 def: "A member of the class of benzaldehydes carrying methoxy and hydroxy substituents at positions 3 and 4 respectively." [] subset: 3_STAR synonym: "3-methoxy-4-hydroxybenzaldehyde" RELATED [UM-BBD] synonym: "4-formyl-2-methoxyphenol" RELATED [ChemIDplus] synonym: "4-Hydroxy-3-methoxy-benzaldehyde" RELATED [KEGG_COMPOUND] synonym: "4-Hydroxy-3-methoxybenzaldehyde" RELATED [KEGG_COMPOUND] synonym: "4-hydroxy-3-methoxybenzaldehyde" EXACT IUPAC_NAME [IUPAC] synonym: "4-hydroxy-3-methoxybenzaldehyde" RELATED [ChemIDplus] synonym: "4-hydroxy-m-anisaldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "methylprotocatechuic aldehyde" RELATED [ChemIDplus] synonym: "p-hydroxy-m-methoxybenzaldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "p-vanillin" RELATED [NIST_Chemistry_WebBook] synonym: "vaniline" RELATED [ChEBI] synonym: "Vanillaldehyde" RELATED [KEGG_COMPOUND] synonym: "vanillaldehyde" RELATED [ChemIDplus] synonym: "vanillic aldehyde" RELATED [ChemIDplus] synonym: "Vanillin" EXACT [KEGG_COMPOUND] synonym: "vanillin" EXACT [UniProt] xref: Beilstein:472792 {source="Beilstein"} xref: CAS:121-33-5 {source="ChemIDplus"} xref: CAS:121-33-5 {source="NIST Chemistry WebBook"} xref: FooDB:FDB000838 xref: Gmelin:3596 {source="Gmelin"} xref: HMDB:HMDB0012308 xref: KEGG:C00755 xref: KEGG:D00091 xref: KNApSAcK:C00002683 xref: KNApSAcK:C00029531 xref: MetaCyc:VANILLIN xref: PDBeChem:V55 xref: PMCID:PMC7790484 {source="Europe PMC"} xref: PMCID:PMC8235570 {source="Europe PMC"} xref: PMID:18479250 {source="Europe PMC"} xref: PMID:19238838 {source="Europe PMC"} xref: PMID:19812218 {source="Europe PMC"} xref: PMID:21417387 {source="Europe PMC"} xref: PMID:21542597 {source="Europe PMC"} xref: PMID:21846089 {source="Europe PMC"} xref: PMID:22308371 {source="Europe PMC"} xref: PMID:29950589 {source="Europe PMC"} xref: PMID:31661600 {source="Europe PMC"} xref: PMID:33477040 {source="Europe PMC"} xref: PMID:33938405 {source="Europe PMC"} xref: PMID:34013088 {source="Europe PMC"} xref: PMID:34035660 {source="Europe PMC"} xref: UM-BBD_compID:c0193 {source="UM-BBD"} xref: Wikipedia:Vanillin is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MWOOGOJBHIARFG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.149" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.04734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)C1=CC(OC)=C(O)C=C1" xsd:string [Term] id: CHEBI:18353 name: vanillyl alcohol namespace: chebi_ontology alt_id: CHEBI:15303 alt_id: CHEBI:1843 alt_id: CHEBI:27279 def: "A monomethoxybenzene that is 2-methoxyphenol substituted by a hydroxymethyl group at position 4." [] subset: 3_STAR synonym: "4-(hydroxymethyl)-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC] synonym: "4-Hydroxy-3-methoxy-benzenemethanol" RELATED [KEGG_COMPOUND] synonym: "4-hydroxy-3-methoxy-benzenemethanol" RELATED [UniProt] synonym: "4-hydroxy-3-methoxy-benzenemethanol" RELATED [ChEBI] synonym: "4-Hydroxy-3-methoxybenzenemethanol" RELATED [KEGG_COMPOUND] synonym: "4-hydroxy-3-methoxybenzenemethanol" RELATED [ChEBI] synonym: "4-Hydroxy-3-methoxybenzyl alcohol" RELATED [KEGG_COMPOUND] synonym: "4-hydroxy-3-methoxybenzyl alcohol" RELATED [ChEBI] synonym: "Vanillyl alcohol" EXACT [KEGG_COMPOUND] xref: CAS:498-00-0 {source="KEGG COMPOUND"} xref: HMDB:HMDB0032012 xref: KEGG:C06317 xref: PMID:21705974 {source="Europe PMC"} xref: PMID:23615732 {source="Europe PMC"} xref: PMID:24508370 {source="Europe PMC"} xref: PMID:24725964 {source="Europe PMC"} xref: Reaxys:1910044 {source="Reaxys"} xref: UM-BBD_compID:c0588 {source="UM-BBD"} xref: Wikipedia:Vanillyl_alcohol is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H10O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZENOXNGFMSCLLL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.16320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.06299" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(CO)ccc1O" xsd:string [Term] id: CHEBI:18388 name: apigenin namespace: chebi_ontology alt_id: CHEBI:12084 alt_id: CHEBI:22588 alt_id: CHEBI:2768 def: "A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 4', 5 and 7. It induces autophagy in leukaemia cells." [] subset: 3_STAR synonym: "2-(p-hydroxyphenyl)-5,7-dihydroxychromone" RELATED [ChemIDplus] synonym: "4',5,7-Trihydroxyflavone" RELATED [KEGG_COMPOUND] synonym: "5,7,4'-Trihydroxyflavone" RELATED [KEGG_COMPOUND] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone" RELATED [ChemIDplus] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "Apigenin" EXACT [KEGG_COMPOUND] synonym: "C.I. Natural Yellow 1" RELATED [ChemIDplus] synonym: "chamomile" RELATED [ChEBI] synonym: "spigenin" RELATED [ChEBI] synonym: "versulin" RELATED [ChEBI] xref: Beilstein:262620 {source="Beilstein"} xref: CAS:520-36-5 {source="ChemIDplus"} xref: CAS:520-36-5 {source="KEGG COMPOUND"} xref: HMDB:HMDB0002124 xref: KEGG:C01477 xref: KNApSAcK:C00003817 xref: LINCS:LSM-5206 xref: LIPID_MAPS_instance:LMPK12110005 {source="LIPID MAPS"} xref: MetaCyc:CPD-431 xref: PDBeChem:AGI xref: PMID:23304222 {source="Europe PMC"} xref: PMID:23344191 {source="Europe PMC"} xref: PMID:23354402 {source="Europe PMC"} xref: PMID:23359392 {source="Europe PMC"} xref: PMID:28166217 {source="Europe PMC"} xref: Reaxys:262620 {source="Reaxys"} xref: Wikipedia:Apigenin is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KZNIFHPLKGYRTM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "270.23690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "270.05282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1" xsd:string [Term] id: CHEBI:18394 name: 6-O-alpha-D-glucopyranosyl-D-fructofuranose namespace: chebi_ontology alt_id: CHEBI:12197 alt_id: CHEBI:20686 alt_id: CHEBI:7893 def: "A glycosylfructose that is D-fructofuranose attached to a alpha-D-glucopyranosyl unit at position 6 via a glycosidic linkage. It is found in honey and sugarcane." [] subset: 3_STAR synonym: "6-O-alpha-D-Glucopyranosyl-D-fructofuranose" EXACT [KEGG_COMPOUND] synonym: "6-O-alpha-D-glucopyranosyl-D-fructofuranose" EXACT IUPAC_NAME [IUPAC] synonym: "6-O-alpha-D-glucopyranosyl-D-fructose" RELATED [UniProt] synonym: "6-O-α-D-glucopyranosyl-D-fructofuranose" RELATED [] synonym: "isomaltulose" EXACT [] synonym: "isomaltulose" RELATED [ChEBI] synonym: "Palatinose" RELATED [KEGG_COMPOUND] xref: Beilstein:1435314 {source="Beilstein"} xref: CAS:13718-94-0 {source="KEGG COMPOUND"} xref: CAS:15132-06-6 {source="KEGG COMPOUND"} xref: KEGG:C01742 xref: KEGG:G01241 xref: MetaCyc:CPD-230 xref: Patent:EP1328647 xref: Patent:WO0218603 xref: PMID:17548953 {source="Europe PMC"} xref: PMID:21895946 {source="Europe PMC"} xref: PMID:22133441 {source="Europe PMC"} xref: PMID:22264450 {source="Europe PMC"} xref: PMID:24866943 {source="Europe PMC"} xref: Reaxys:1435314 {source="Reaxys"} is_a: CHEBI:36233 ! disaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PVXPPJIGRGXGCY-TZLCEDOOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "342.29648" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "342.11621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:18404 name: 3-methylcatechol namespace: chebi_ontology alt_id: CHEBI:11857 alt_id: CHEBI:20127 alt_id: CHEBI:43829 alt_id: CHEBI:887 def: "A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples." [] subset: 3_STAR synonym: "2,3-Dihydroxytoluene" RELATED [KEGG_COMPOUND] synonym: "2,3-dihydroxytoluene" RELATED [ChEBI] synonym: "3-methylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC] synonym: "3-METHYLCATECHOL" EXACT [PDBeChem] synonym: "3-Methylcatechol" EXACT [KEGG_COMPOUND] synonym: "3-methylcatechol" EXACT [UniProt] synonym: "3-methylcatechol" RELATED [] xref: CAS:488-17-5 {source="ChemIDplus"} xref: CAS:488-17-5 {source="KEGG COMPOUND"} xref: DrugBank:DB03454 xref: KEGG:C02923 xref: MetaCyc:CPD-111 xref: PDBeChem:MBD xref: PMID:20582618 {source="Europe PMC"} xref: PMID:22854893 {source="Europe PMC"} xref: PMID:23250222 {source="Europe PMC"} xref: Reaxys:774602 {source="Reaxys"} xref: UM-BBD_compID:c0125 {source="UM-BBD"} xref: Wikipedia:3-Methylcatechol is_a: CHEBI:18135 ! catechol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H8O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PGSWEKYNAOWQDF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "124.13722" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "124.05243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cccc(O)c1O" xsd:string [Term] id: CHEBI:18414 name: 2',4'-dihydroxyacetophenone namespace: chebi_ontology alt_id: CHEBI:19221 alt_id: CHEBI:830 def: "A dihydroxyacetophenone that is acetophenone carrying hydroxy substituents at positions 2' and 4'." [] subset: 3_STAR synonym: "1-(2,4-dihydroxyphenyl)ethanone" EXACT IUPAC_NAME [IUPAC] synonym: "2',4'-Dihydroxyacetophenone" EXACT [KEGG_COMPOUND] synonym: "2,4-Dihydroxyacetophenone" RELATED [KEGG_COMPOUND] synonym: "4-Acetylresorcinol" RELATED [ChemIDplus] synonym: "Resacetophenone" RELATED [KEGG_COMPOUND] xref: CAS:89-84-9 {source="KEGG COMPOUND"} xref: CAS:89-84-9 {source="ChemIDplus"} xref: KEGG:C03663 is_a: CHEBI:33570 ! benzenediols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SULYEHHGGXARJS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.14732" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.04734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)c1ccc(O)cc1O" xsd:string [Term] id: CHEBI:18420 name: magnesium(2+) namespace: chebi_ontology alt_id: CHEBI:13379 alt_id: CHEBI:25112 alt_id: CHEBI:49736 alt_id: CHEBI:6635 subset: 3_STAR synonym: "magnesium cation" EXACT IUPAC_NAME [IUPAC] synonym: "MAGNESIUM ION" RELATED [PDBeChem] synonym: "magnesium(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "magnesium(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "magnesium(II) cation" EXACT IUPAC_NAME [IUPAC] synonym: "magnesium, doubly charged positive ion" RELATED [NIST_Chemistry_WebBook] synonym: "magnesium, ion (Mg(2+))" RELATED [ChemIDplus] synonym: "Mg(2+)" RELATED [IUPAC] synonym: "Mg(2+)" RELATED [UniProt] synonym: "Mg2+" RELATED [KEGG_COMPOUND] xref: CAS:22537-22-0 {source="ChemIDplus"} xref: CAS:22537-22-0 {source="NIST Chemistry WebBook"} xref: Gmelin:6857 {source="Gmelin"} xref: KEGG:C00305 xref: PDBeChem:MG xref: PMID:24259558 {source="Europe PMC"} is_a: CDNO:0000017 ! dietary magnesium property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Mg" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Mg/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JLVVSXFLKOJNIY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "24.30500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "23.98394" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Mg++]" xsd:string [Term] id: CHEBI:18422 name: sulfur dioxide namespace: chebi_ontology alt_id: CHEBI:45789 alt_id: CHEBI:8992 alt_id: CHEBI:9351 subset: 3_STAR synonym: "[SO2]" RELATED [IUPAC] synonym: "dioxidosulfur" EXACT IUPAC_NAME [IUPAC] synonym: "R-764" RELATED [ChEBI] synonym: "Schwefel(IV)-oxid" RELATED [ChEBI] synonym: "Schwefeldioxid" RELATED [ChemIDplus] synonym: "SO2" RELATED [IUPAC] synonym: "SO2" RELATED [KEGG_COMPOUND] synonym: "SULFUR DIOXIDE" EXACT [PDBeChem] synonym: "Sulfur dioxide" EXACT [KEGG_COMPOUND] synonym: "sulfur dioxide" EXACT IUPAC_NAME [IUPAC] synonym: "sulfurous anhydride" RELATED [NIST_Chemistry_WebBook] synonym: "sulfurous oxide" RELATED [NIST_Chemistry_WebBook] synonym: "sulphur dioxide" RELATED [NIST_Chemistry_WebBook] xref: CAS:7446-09-5 {source="ChemIDplus"} xref: CAS:7446-09-5 {source="NIST Chemistry WebBook"} xref: CAS:7446-09-5 {source="KEGG COMPOUND"} xref: Gmelin:1443 {source="Gmelin"} xref: KEGG:C05532 xref: KEGG:C09306 xref: KEGG:D05961 xref: PDBeChem:SO2 is_a: CHEBI:33261 ! organosulfur compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/O2S/c1-3-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RAHZWNYVWXNFOC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "64.06480" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "63.96190" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=S=O" xsd:string [Term] id: CHEBI:1879 name: 2-(4-hydroxyphenyl)ethanol namespace: chebi_ontology def: "A phenol substituted at position 4 by a 2-hydroxyethyl group." [] subset: 3_STAR synonym: "4-(2-hydroxyethyl)phenol" EXACT IUPAC_NAME [IUPAC] synonym: "4-Hydroxybenzeneethanol" RELATED [ChemIDplus] synonym: "4-Hydroxyphenylethanol" RELATED [KEGG_COMPOUND] synonym: "p-Hydroxyphenethyl alcohol" RELATED [ChemIDplus] synonym: "Tyrosol" RELATED [KEGG_COMPOUND] synonym: "tyrosol" RELATED [ChEBI] xref: CAS:501-94-0 {source="ChemIDplus"} xref: CAS:501-94-0 {source="KEGG COMPOUND"} xref: Chemspider:9964 xref: FooDB:FDB012695 xref: HMDB:HMDB0004284 xref: KEGG:C06044 xref: KNApSAcK:C00029515 xref: PDBeChem:YRL xref: PMID:21162532 {source="Europe PMC"} xref: PMID:21381678 {source="Europe PMC"} xref: PMID:22824366 {source="Europe PMC"} xref: PMID:25074014 {source="Europe PMC"} xref: Reaxys:1859884 {source="Reaxys"} xref: Wikipedia:Tyrosol is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H10O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YCCILVSKPBXVIP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.166" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.06808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCCC1=CC=C(O)C=C1" xsd:string [Term] id: CHEBI:1883 name: 4-hydroxystyrene namespace: chebi_ontology def: "A member of the class of phenols that is styrene carrying a hydroxy substituent at position 4." [] subset: 3_STAR synonym: "4-ethenylphenol" EXACT IUPAC_NAME [IUPAC] synonym: "4-Hydroxystyrene" EXACT [KEGG_COMPOUND] synonym: "4-hydroxystyrene" EXACT [UniProt] synonym: "4-Vinylphenol" RELATED [KEGG_COMPOUND] synonym: "p-Hydroxystyrene" RELATED [ChemIDplus] synonym: "p-Vinylphenol" RELATED [ChemIDplus] xref: CAS:2628-17-3 {source="NIST Chemistry WebBook"} xref: CAS:2628-17-3 {source="ChemIDplus"} xref: CAS:2628-17-3 {source="KEGG COMPOUND"} xref: HMDB:HMDB0004072 xref: KEGG:C05627 xref: MetaCyc:CPD-1075 xref: PMID:11497334 {source="Europe PMC"} xref: PMID:12791301 {source="Europe PMC"} xref: PMID:23081771 {source="Europe PMC"} xref: Reaxys:506844 {source="Reaxys"} is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FUGYGGDSWSUORM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.14852" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.05751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(C=C)cc1" xsd:string [Term] id: CHEBI:189560 name: xanthan namespace: chebi_ontology def: "Xanthan gum is a polysaccharide produced by the bacteria Xanthomonas campestris. It is composed of pentasaccharide repeat units, comprising two glucose units, two mannose units, and one glucuronic acid unit. Its main chain consists of beta-D-glucose units linked at the 1 and 4 positions. Trisaccharide side chains contain a D-glucuronic acid unit between two D-mannose units linked at the O-3 position of every other glucose residue in the main chain. Approximately one-half of the terminal D-mannose contains a pyruvic acid residue linked via keto group to the 4 and 6 positions, with an unknown distribution. D-Mannose unit linked to the main chain contains an acetyl group at position O-6." [] subset: 2_STAR synonym: "xanthan" EXACT [UniProt] xref: PMID:14538095 {source="SUBMITTER"} is_a: CDNO:0000031 ! gum [Term] id: CHEBI:190294 name: calcium silicate namespace: chebi_ontology def: "An inorganic calcium salt having silicate as the counterion." [] subset: 3_STAR synonym: "belite" RELATED [ChEBI] synonym: "calcium hydrosilicate" RELATED [ChemIDplus] synonym: "calcium monosilicate" RELATED [ChemIDplus] synonym: "calcium orthosilicate" RELATED [ChEBI] synonym: "Calflo E" RELATED BRAND_NAME [ChemIDplus] synonym: "Calsil" RELATED BRAND_NAME [ChemIDplus] synonym: "CS lafarge" RELATED BRAND_NAME [ChemIDplus] synonym: "dicalcium orthosilicate" EXACT IUPAC_NAME [IUPAC] synonym: "dicalcium silicate" RELATED [ChEBI] synonym: "dicalcium tetraoxidosilane" RELATED [ChEBI] synonym: "E-552" RELATED [ChEBI] synonym: "E552" RELATED [ChEBI] synonym: "Florite R" RELATED BRAND_NAME [ChemIDplus] synonym: "larnite" RELATED [ChEBI] synonym: "Marimet 45" RELATED BRAND_NAME [ChemIDplus] synonym: "Micro-Cel" RELATED BRAND_NAME [ChemIDplus] synonym: "Promaxon P60" RELATED BRAND_NAME [ChemIDplus] synonym: "silicic acid calcium salt" RELATED [ChEBI] synonym: "silicic acid, calcium salt" RELATED [ChemIDplus] synonym: "Silmos T" RELATED BRAND_NAME [ChemIDplus] synonym: "Solex" RELATED BRAND_NAME [ChemIDplus] synonym: "Toyofine A" RELATED BRAND_NAME [ChemIDplus] xref: CAS:1344-95-2 {source="ChemIDplus"} xref: DrugBank:DB13829 xref: KEGG:D03309 xref: PMID:21527494 {source="Europe PMC"} xref: PMID:21714086 {source="Europe PMC"} xref: PMID:22900792 {source="Europe PMC"} xref: PMID:24292166 {source="Europe PMC"} xref: PMID:29372528 {source="Europe PMC"} xref: PMID:31146033 {source="Europe PMC"} xref: PMID:32867795 {source="Europe PMC"} xref: PMID:35407959 {source="Europe PMC"} xref: PMID:35480858 {source="Europe PMC"} xref: PMID:35633889 {source="Europe PMC"} xref: PMID:6271550 {source="Europe PMC"} xref: Wikipedia:Calcium_silicate is_a: CHEBI:190295 ! inorganic calcium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4Si.Ca.Ca" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2Ca.O4Si/c;;1-5(2,3)4/q2*+2;-4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JHLNERQLKQQLRZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "172.237" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "171.88177" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ca++].[Ca++].[O-][Si]([O-])([O-])[O-]" xsd:string [Term] id: CHEBI:190295 name: inorganic calcium salt namespace: chebi_ontology def: "A calcium salt that lacks C-H bonds" [] subset: 2_STAR xref: PMID:28457049 {source="SUBMITTER"} is_a: CDNO:0000015 ! dietary calcium [Term] id: CHEBI:190296 name: calcium stearate namespace: chebi_ontology def: "An organic calcium salt of stearic acid. It is a component of some lubricants and surfactants." [] subset: 3_STAR synonym: "calcium bis(stearate)" RELATED [ChemIDplus] synonym: "calcium di(octadecanoate)" RELATED [ChEBI] synonym: "calcium dioctadecanoate" EXACT IUPAC_NAME [IUPAC] synonym: "calcium distearate" RELATED [ChemIDplus] synonym: "calcium octadecanoate" RELATED [ChemIDplus] synonym: "octadecanoic acid calcium salt" RELATED [ChEBI] synonym: "octadecanoic acid calcium salt (2:1)" RELATED [ChEBI] synonym: "octadecanoic acid, calcium salt" RELATED [ChemIDplus] synonym: "octadecanoic acid, calcium salt (2:1)" RELATED [ChemIDplus] synonym: "stearic acid calcium salt" RELATED [ChemIDplus] synonym: "stearic acid, calcium salt" RELATED [ChemIDplus] xref: CAS:1592-23-0 {source="NIST Chemistry WebBook"} xref: CAS:1592-23-0 {source="ChemIDplus"} xref: Chemspider:14587 xref: FooDB:FDB011517 xref: KEGG:D03310 xref: Patent:CN101602661 xref: PMID:17016002 {source="Europe PMC"} xref: PMID:18469468 {source="Europe PMC"} xref: PMID:22552931 {source="Europe PMC"} xref: PMID:22822530 {source="Europe PMC"} xref: PMID:23983150 {source="Europe PMC"} xref: PMID:24400735 {source="Europe PMC"} xref: PMID:25526671 {source="Europe PMC"} xref: PMID:28030952 {source="Europe PMC"} xref: PMID:30960515 {source="Europe PMC"} xref: PMID:31785939 {source="Europe PMC"} xref: PMID:32204406 {source="Europe PMC"} xref: PMID:33105714 {source="Europe PMC"} xref: PMID:33950770 {source="Europe PMC"} xref: PMID:34517031 {source="Europe PMC"} xref: Wikipedia:Calcium_stearate is_a: CHEBI:51031 ! organic calcium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H35O2.C18H35O2.Ca" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2C18H36O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CJZGTCYPCWQAJB-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "607.030" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "606.49000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ca++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O" xsd:string [Term] id: CHEBI:190297 name: inorganic magnesium salt namespace: chebi_ontology def: "A magnesium salt that lacks C-H bonds" [] subset: 2_STAR xref: PMID:16548135 {source="SUBMITTER"} is_a: CDNO:0000017 ! dietary magnesium [Term] id: CHEBI:190298 name: magnesium phosphate namespace: chebi_ontology def: "A magnesium salt with C-H bonds" [] subset: 2_STAR synonym: "TRIMAGNESIUM PHOSPHATE" RELATED [SUBMITTER] xref: CAS:7757-87-1 {source="SUBMITTER"} xref: PDBeChem:https\://pubchem.ncbi.nlm.nih.gov/compound/Magnesium-phosphate {source="SUBMITTER"} is_a: CHEBI:190297 ! inorganic magnesium salt is_a: CHEBI:190300 ! inorganic phosphate salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4P.O4P.Mg.Mg.Mg" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/3Mg.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GVALZJMUIHGIMD-UHFFFAOYSA-H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "262.855" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "261.86197" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "P([O-])([O-])([O-])=O.P([O-])([O-])([O-])=O.[Mg+2].[Mg+2].[Mg+2]" xsd:string [Term] id: CHEBI:190299 name: organic magnesium salt namespace: chebi_ontology def: "A magnesium salt with C-H bonds" [] subset: 2_STAR is_a: CDNO:0000017 ! dietary magnesium [Term] id: CHEBI:190300 name: inorganic phosphate salt namespace: chebi_ontology def: "A phosphate salt that lacks C-H bonds" [] subset: 2_STAR xref: PMID:11434984 {source="SUBMITTER"} is_a: CDNO:0000018 ! dietary phosphorus [Term] id: CHEBI:190301 name: tripotassium phosphate namespace: chebi_ontology def: "An inorganic potassium salt that is the tripotassium salt of phosphoric acid." [] subset: 3_STAR synonym: "phosphoric acid potassium salt (1:3)" RELATED [ChEBI] synonym: "phosphoric acid tripotassium salt" RELATED [ChEBI] synonym: "phosphoric acid, potassium salt (1:3)" RELATED [ChemIDplus] synonym: "phosphoric acid, tripotassium salt" RELATED [ChemIDplus] synonym: "potassium orthophosphate" RELATED [ChemIDplus] synonym: "potassium phosphate" RELATED [ChemIDplus] synonym: "potassium phosphate (K3PO4)" RELATED [ChemIDplus] synonym: "potassium phosphate tribasic" RELATED [ChEBI] synonym: "potassium phosphate, tribasic" RELATED [ChemIDplus] synonym: "potassium tribasic phosphate" RELATED [ChEBI] synonym: "tribasic potassium phosphate" RELATED [ChEBI] synonym: "tripotassium orthophosphate" RELATED [ChemIDplus] synonym: "tripotassium phosphate" EXACT IUPAC_NAME [IUPAC] xref: AGR:IND23330970 {source="Europe PMC"} xref: CAS:7778-53-2 {source="NIST Chemistry WebBook"} xref: CAS:7778-53-2 {source="ChemIDplus"} xref: Chemspider:56408 xref: FooDB:FDB013366 xref: PMID:16013388 {source="Europe PMC"} xref: PMID:31735422 {source="Europe PMC"} xref: PMID:34742816 {source="Europe PMC"} xref: PMID:35269614 {source="Europe PMC"} xref: Wikipedia:Tripotassium_phosphate is_a: CHEBI:190300 ! inorganic phosphate salt is_a: CHEBI:190303 ! inorganic potassium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4P.K.K.K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/3K.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LWIHDJKSTIGBAC-UHFFFAOYSA-K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "212.265" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "211.84454" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[K+].[K+].[K+].[O-]P([O-])([O-])=O" xsd:string [Term] id: CHEBI:190302 name: organic phosphate salt namespace: chebi_ontology def: "A phosphate salt with C-H bonds" [] subset: 2_STAR is_a: CDNO:0000018 ! dietary phosphorus [Term] id: CHEBI:190303 name: inorganic potassium salt namespace: chebi_ontology def: "A potassium salt that lacks C-H bonds" [] subset: 2_STAR is_a: CDNO:0000019 ! dietary potassium [Term] id: CHEBI:1904 name: 4-methylumbelliferone beta-D-glucuronide namespace: chebi_ontology def: "A beta-D-glucosiduronic acid having a 4-methylumbelliferyl substituent at the anomeric position. A hyaluronan synthesis inhibitor, it is anti-tumourigenic for various malignant tumours." [] subset: 3_STAR synonym: "4-methyl-2-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC] synonym: "4-Methylumbelliferone glucuronide" RELATED [KEGG_COMPOUND] synonym: "4-methylumbelliferone β-D-glucuronide" RELATED [] synonym: "4-Methylumbelliferyl beta-glucuronide" RELATED [ChemIDplus] synonym: "4-Methylumbelliferyl glucuronide" RELATED [KEGG_COMPOUND] synonym: "4-Methylumbelliferyl glucuronide" RELATED [ChemIDplus] synonym: "4-MUG" RELATED [ChEBI] xref: CAS:6160-80-1 {source="KEGG COMPOUND"} xref: CAS:6160-80-1 {source="ChemIDplus"} xref: KEGG:C11584 xref: PMID:21401602 {source="Europe PMC"} xref: PMID:21512263 {source="Europe PMC"} xref: PMID:27218304 {source="Europe PMC"} xref: PMID:27833847 {source="Europe PMC"} xref: PMID:28054956 {source="Europe PMC"} xref: PMID:28116598 {source="Europe PMC"} xref: PMID:28479734 {source="Europe PMC"} xref: PMID:29846918 {source="Europe PMC"} xref: PMID:30914479 {source="Europe PMC"} xref: Reaxys:53625 {source="Reaxys"} is_a: CHEBI:26004 ! phenylpropanoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H16O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ARQXEQLMMNGFDU-JHZZJYKESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "352.293" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "352.07943" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)C2=CC3=C(C(=CC(O3)=O)C)C=C2" xsd:string [Term] id: CHEBI:190412 name: inorganic chromium salt namespace: chebi_ontology def: "A chromium salt that lacks C-H bonds" [] subset: 2_STAR is_a: CDNO:0000022 ! dietary chromium [Term] id: CHEBI:190413 name: organic chromium salt namespace: chebi_ontology def: "A chromium salt with C-H bonds" [] subset: 2_STAR is_a: CDNO:0000022 ! dietary chromium [Term] id: CHEBI:190414 name: inorganic copper salt namespace: chebi_ontology def: "A copper salt that lacks C-H bonds" [] subset: 2_STAR is_a: CDNO:0000023 ! dietary copper [Term] id: CHEBI:190415 name: organic copper salt namespace: chebi_ontology def: "A copper salt with C-H bonds" [] subset: 2_STAR is_a: CDNO:0000023 ! dietary copper [Term] id: CHEBI:190416 name: inorganic fluoride salt namespace: chebi_ontology def: "A fluoride salt that lacks C-H bonds" [] subset: 2_STAR is_a: CDNO:0000024 ! dietary fluorine [Term] id: CHEBI:190417 name: organic fluoride salt namespace: chebi_ontology def: "A fluoride salt with C-H bonds" [] subset: 2_STAR is_a: CDNO:0000024 ! dietary fluorine [Term] id: CHEBI:190418 name: inorganic iodine salt namespace: chebi_ontology def: "An iodine salt that lacks C-H bonds" [] subset: 2_STAR is_a: CDNO:0000025 ! dietary iodine [Term] id: CHEBI:190419 name: organic iodine salt namespace: chebi_ontology def: "An iodine salt with C-H bonds" [] subset: 2_STAR is_a: CDNO:0000025 ! dietary iodine [Term] id: CHEBI:190420 name: inorganic iron salt namespace: chebi_ontology def: "A iron salt that lacks C-H bonds" [] subset: 2_STAR is_a: CDNO:0000026 ! dietary iron [Term] id: CHEBI:190421 name: organic iron salt namespace: chebi_ontology def: "An iron salt with C-H bonds" [] subset: 2_STAR is_a: CDNO:0000026 ! dietary iron [Term] id: CHEBI:190422 name: inorganic manganese salt namespace: chebi_ontology def: "A manganese salt that lacks C-H bonds" [] subset: 2_STAR is_a: CDNO:0000027 ! dietary manganese [Term] id: CHEBI:190423 name: organic manganese salt namespace: chebi_ontology def: "A manganese salt with C-H bonds" [] subset: 2_STAR is_a: CDNO:0000027 ! dietary manganese [Term] id: CHEBI:190424 name: inorganic molybdenum salt namespace: chebi_ontology def: "A molybdenum salt that lacks C-H bonds" [] subset: 2_STAR is_a: CDNO:0000028 ! dietary molybdenum [Term] id: CHEBI:190425 name: organic molybdenum salt namespace: chebi_ontology def: "A molybdenum salt with C-H bonds" [] subset: 2_STAR is_a: CDNO:0000028 ! dietary molybdenum [Term] id: CHEBI:190426 name: selenium(4+) namespace: chebi_ontology subset: 2_STAR xref: PDBeChem:https\://pubchem.ncbi.nlm.nih.gov/compound/Selenium_-ion_4 {source="SUBMITTER"} is_a: CDNO:0000029 ! dietary selenium property_value: http://purl.obolibrary.org/obo/chebi/charge "+4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Se" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Se/q+4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VKDXOLSWFYDUNP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.969" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "79.91433" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Se+4]" xsd:string [Term] id: CHEBI:190427 name: selenium(6+) namespace: chebi_ontology subset: 2_STAR is_a: CDNO:0000029 ! dietary selenium property_value: http://purl.obolibrary.org/obo/chebi/charge "+6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Se" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Se/q+6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YSJKLKXJUYYVPH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.968" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "79.91323" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Se+6]" xsd:string [Term] id: CHEBI:190428 name: inorganic selenium salt namespace: chebi_ontology def: "A selenium salt that lacks C-H bonds" [] subset: 2_STAR xref: PMID:10408880 {source="SUBMITTER"} is_a: CDNO:0000029 ! dietary selenium [Term] id: CHEBI:190429 name: organic selenium salt namespace: chebi_ontology def: "A selenium salt with C-H bonds" [] subset: 2_STAR is_a: CDNO:0000029 ! dietary selenium [Term] id: CHEBI:190430 name: inorganic zinc salt namespace: chebi_ontology def: "A zinc salt that lacks C-H bonds" [] subset: 2_STAR xref: PMID:33396513 {source="SUBMITTER"} is_a: CDNO:0000030 ! dietary zinc [Term] id: CHEBI:190431 name: organic zinc salt namespace: chebi_ontology def: "A zinc salt with C-H bonds" [] subset: 2_STAR is_a: CDNO:0000030 ! dietary zinc [Term] id: CHEBI:190496 name: titanium(3+) namespace: chebi_ontology subset: 2_STAR is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Ti" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ti/q+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CMWCOKOTCLFJOP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "47.865" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "47.94630" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ti+3]" xsd:string [Term] id: CHEBI:1905 name: 4-methylumbelliferone sulfate namespace: chebi_ontology def: "A member of the class of coumarins that is umbelliferone sulfate which carries a methyl group at position 4. It is a metabolite of 4-methylumbelliferone." [] subset: 3_STAR synonym: "(4-methyl-2-oxidanylidene-chromen-7-yl) hydrogen sulfate" RELATED [PDBeChem] synonym: "(4-methyl-2-oxochromen-7-yl) hydrogen sulfate" RELATED [ChEBI] synonym: "4-methyl-2-oxo-2H-1-benzopyran-7-yl hydrogen sulfate" RELATED [IUPAC] synonym: "4-methyl-2-oxo-2H-chromen-7-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "4-methyl-7-(sulfooxy)-2H-1-benzopyran-2-one" RELATED [ChemIDplus] synonym: "4-methylumbelliferone sulfate" EXACT [KEGG_COMPOUND] synonym: "4-methylumbelliferyl sulfate" RELATED [KEGG_COMPOUND] synonym: "7-sulfooxy-4-methylcoumarin" RELATED [ChEBI] synonym: "hymecromone 7-sulfate" RELATED [ChEBI] xref: CAS:25892-63-1 {source="KEGG COMPOUND"} xref: CAS:25892-63-1 {source="ChemIDplus"} xref: KEGG:C11585 xref: PDB:4P06 xref: PDBeChem:MUX xref: PMID:24601529 {source="Europe PMC"} xref: PMID:35294 {source="Europe PMC"} xref: PMID:3619646 {source="Europe PMC"} xref: PMID:3713703 {source="Europe PMC"} xref: PMID:8355186 {source="Europe PMC"} xref: PMID:9425929 {source="Europe PMC"} is_a: CHEBI:26004 ! phenylpropanoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H8O6S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FUYLLJCBCKRIAL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "256.230" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "256.00416" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OS(OC=1C=C2OC(C=C(C2=CC1)C)=O)(=O)=O" xsd:string [Term] id: CHEBI:190513 name: calcium citrate namespace: chebi_ontology alt_id: CHEBI:3313 def: "An organic calcium salt composed of calcium cations and citrate anions in a 3:2 ratio." [] subset: 3_STAR synonym: "2-hydroxy-1,2,3-propanetricarboxylic acid calcium salt (2:3)" RELATED [ChemIDplus] synonym: "Acicontral" RELATED BRAND_NAME [ChemIDplus] synonym: "Calcitrate" RELATED BRAND_NAME [ChemIDplus] synonym: "calcium 2-hydroxy-1,2,3-propanetricarboxylate (3:2)" RELATED [ChemIDplus] synonym: "calcium 2-hydroxypropane-1,2,3-tricarboxylate (3/2)" EXACT IUPAC_NAME [IUPAC] synonym: "calcium 2-hydroxypropane-1,2,3-tricarboxylate (3:2)" EXACT IUPAC_NAME [IUPAC] synonym: "calcium citrate tribasic" RELATED [ChEBI] synonym: "calcium citrate, tribasic" RELATED [ChemIDplus] synonym: "citric acid calcium salt (2:3)" RELATED [ChemIDplus] synonym: "tribasic calcium citrate" RELATED [ChemIDplus] synonym: "tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylic acid)" RELATED [HMDB] synonym: "tricalcium bis(citric acid)" RELATED [HMDB] synonym: "tricalcium citrate" RELATED [ChemIDplus] synonym: "tricalcium dicitrate" RELATED [ChemIDplus] xref: CAS:813-94-5 {source="ChemIDplus"} xref: Chemspider:12584 xref: DrugBank:DB11093 xref: FooDB:FDB013368 xref: HMDB:HMDB0303432 xref: PMID:27558620 {source="Europe PMC"} xref: PMID:27710434 {source="Europe PMC"} xref: PMID:29389571 {source="Europe PMC"} xref: PMID:29580478 {source="Europe PMC"} xref: PMID:30107042 {source="Europe PMC"} xref: PMID:30388775 {source="Europe PMC"} xref: PMID:31643038 {source="Europe PMC"} xref: PMID:32050854 {source="Europe PMC"} xref: PMID:32622256 {source="Europe PMC"} xref: PMID:34343801 {source="SUBMITTER"} xref: PMID:34746580 {source="Europe PMC"} xref: PMID:35036734 {source="Europe PMC"} xref: Wikipedia:Calcium_citrate is_a: CHEBI:51031 ! organic calcium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "2C6H5O7.3Ca" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5O7.C6H5O7.Ca.Ca.Ca" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FNAQSUUGMSOBHW-UHFFFAOYSA-H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "498.432" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "497.89483" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" xsd:string [Term] id: CHEBI:190515 name: organic calcium compound namespace: chebi_ontology def: "A calcium compound with C-H bonds" [] subset: 2_STAR is_a: CDNO:0000015 ! dietary calcium [Term] id: CHEBI:190516 name: organic phosphate compound namespace: chebi_ontology def: "A phosphate compound with C-H bonds" [] subset: 2_STAR is_a: CDNO:0000018 ! dietary phosphorus [Term] id: CHEBI:190517 name: organic iron compound namespace: chebi_ontology def: "An iron compound with C-H bonds" [] subset: 2_STAR is_a: CDNO:0000026 ! dietary iron [Term] id: CHEBI:190519 name: beta-lactoglobulin namespace: chebi_ontology def: "A globular protein that is present in the milk of many mammalian species including ruminants, such as cows and sheep, and some non-ruminants, such as pigs and horses" [] comment: Further classification will be integrated for this class subset: 2_STAR synonym: "Beta-LG" RELATED [SUBMITTER] xref: PMID:15259212 {source="SUBMITTER"} is_a: CHEBI:36080 ! protein [Term] id: CHEBI:190521 name: napin namespace: chebi_ontology def: "A group of small molecular weight albumins (15-17 kDa) that are one of the two major kinds of storage proteins synthesized in the seeds of mustard and rapeseed during its maturation. Its heterodimer structure is composed of two polypeptide chains that are held together by disulfide bonds. The proteins are soluble in a wide pH range and show high heat stability." [] comment: Further classification will be integrated for this class subset: 3_STAR synonym: "napins" RELATED [ChEBI] xref: AGR:IND44654715 {source="Europe PMC"} xref: PMID:27020281 {source="Europe PMC"} xref: PMID:33011413 {source="Europe PMC"} xref: PMID:3771543 {source="SUBMITTER"} xref: PMID:7508056 {source="SUBMITTER"} xref: Wikipedia:Napin is_a: CHEBI:36080 ! protein [Term] id: CHEBI:190522 name: gliadin namespace: chebi_ontology def: "A prolamin present in wheat and several other cereals within the grass genus Triticum. It is made up of single-chain polypeptides with an average molecular weight of 25-100 kDa linked by intramolecular disulfide bonds and classified based on its primary amino acid sequence into the alpha/beta-, gamma- and omega-type." [] comment: Further classification will be integrated for this class subset: 3_STAR synonym: "gliadins" RELATED [ChemIDplus] synonym: "glutins (gliadins)" RELATED [ChEBI] synonym: "Omni-Smooth" RELATED BRAND_NAME [ChEBI] xref: AGR:IND607710400 {source="Europe PMC"} xref: CAS:9007-90-3 {source="ChemIDplus"} xref: FooDB:FDB012968 xref: HMDB:HMDB0252744 xref: PMID:17008153 {source="SUBMITTER"} xref: PMID:34224906 {source="Europe PMC"} xref: PMID:34500820 {source="Europe PMC"} xref: PMID:34537618 {source="Europe PMC"} xref: PMID:34715206 {source="Europe PMC"} xref: PMID:35047092 {source="Europe PMC"} xref: PMID:35113104 {source="Europe PMC"} xref: Wikipedia:Gliadin is_a: CHEBI:36080 ! protein [Term] id: CHEBI:192499 name: anthoxanthin name: anthoxanthin namespace: chebi_ontology def: "are a type of flavonoid pigments in plants. Anthoxanthins are water-soluble pigments which range in color from white or colorless to a creamy to yellow, often on petals of flowers." [] subset: 2_STAR xref: Wikipedia:https\://en.wikipedia.org/wiki/Anthoxanthin {source="SUBMITTER"} is_a: CHEBI:47916 ! flavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "0.000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "0.00000" xsd:string [Term] id: CHEBI:192500 name: flavanonol namespace: chebi_ontology def: "a class of flavonoids that use the 3-hydroxy-2,3-dihydro-2-phenylchromen-4-one (IUPAC name) backbone." [] subset: 2_STAR xref: Wikipedia:https\://en.wikipedia.org/wiki/Flavanonol {source="SUBMITTER"} is_a: CHEBI:38672 ! flavans property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "0.000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "0.00000" xsd:string [Term] id: CHEBI:192501 name: sanguiin H6 name: sanguiin H6 namespace: chebi_ontology def: "Dimer of casuarictin linked by a bond between the gallic acid residue and one of the hexahydroxydiphenic acid units. It has sanguisorbic acid ester groups as linking units between glucopyranose moieties." [] subset: 2_STAR xref: Wikipedia:https\://en.wikipedia.org/wiki/Sanguiin_H-6 {source="SUBMITTER"} is_a: CHEBI:23909 ! ellagitannin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C82H54O52" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-70-68(130-77(118)20-9-30(90)50(98)57(105)39(20)41-22(79(120)132-70)11-32(92)52(100)59(41)107)65-35(126-81)13-123-74(115)17-6-27(87)53(101)60(108)42(17)43-44(80(121)128-65)66(63(111)62(110)61(43)109)124-33-4-15(3-25(85)46(33)94)72(113)134-82-69-67(129-76(117)19-8-29(89)49(97)56(104)38(19)40-21(78(119)131-69)10-31(91)51(99)58(40)106)64-34(125-82)12-122-73(114)16-5-26(86)47(95)54(102)36(16)37-18(75(116)127-64)7-28(88)48(96)55(37)103/h1-11,34-35,64-65,67-70,81-111H,12-13H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FFZOOOCGCNFHAQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1871.282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1870.15811" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O1C2(C(OC(=O)C3=C(C=4C(C(OC2([H])[H])=O)=C(C(O[H])=C(O[H])C4O[H])[H])C(O[H])=C(O[H])C(O[H])=C3OC5=C(C(C(OC6(OC7(C(OC(=O)C=8C(C=9C(C(OC7([H])[H])=O)=C(C(O[H])=C(O[H])C9O[H])[H])=C(O[H])C(O[H])=C(O[H])C8[H])(C%10(OC(=O)C=%11C(C=%12C(C(OC%106[H])=O)=C(C(O[H])=C(O[H])C%12O[H])[H])=C(O[H])C(O[H])=C(O[H])C%11[H])[H])[H])[H])[H])=O)=C(C(O[H])=C5O[H])[H])[H])(C%13(OC(=O)C=%14C(C=%15C(C(OC%13(C1(OC(=O)C%16=C(C(O[H])=C(O[H])C(O[H])=C%16[H])[H])[H])[H])=O)=C(C(O[H])=C(O[H])C%15O[H])[H])=C(O[H])C(O[H])=C(O[H])C%14[H])[H])[H])[H]" xsd:string [Term] id: CHEBI:192502 name: lambertianin C name: lambertianin C namespace: chebi_ontology def: "Is trimer of casuarictin linked by sanguisorbic acid ester groups between glucopyranose moieties. It contributes to the antioxidant capacity of raspberries." [] subset: 2_STAR xref: Wikipedia:https\://en.wikipedia.org/wiki/Lambertianin_C {source="SUBMITTER"} is_a: CHEBI:23909 ! ellagitannin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C82H54O52" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-70-68(130-77(118)20-9-30(90)50(98)57(105)39(20)41-22(79(120)132-70)11-32(92)52(100)59(41)107)65-35(126-81)13-123-74(115)17-6-27(87)53(101)60(108)42(17)43-44(80(121)128-65)66(63(111)62(110)61(43)109)124-33-4-15(3-25(85)46(33)94)72(113)134-82-69-67(129-76(117)19-8-29(89)49(97)56(104)38(19)40-21(78(119)131-69)10-31(91)51(99)58(40)106)64-34(125-82)12-122-73(114)16-5-26(86)47(95)54(102)36(16)37-18(75(116)127-64)7-28(88)48(96)55(37)103/h1-11,34-35,64-65,67-70,81-111H,12-13H2/t34-,35-,64-,65-,67+,68+,69-,70-,81+,82+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FFZOOOCGCNFHAQ-UTIVGCTBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1871.282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1870.15811" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O1[C@]2([C@@](OC(=O)C3=C(C=4C(C(OC2([H])[H])=O)=C(C(O[H])=C(O[H])C4O[H])[H])C(O[H])=C(O[H])C(O[H])=C3OC5=C(C(C(O[C@@]6(O[C@]7([C@@](OC(=O)C=8C(C=9C(C(OC7([H])[H])=O)=C(C(O[H])=C(O[H])C9O[H])[H])=C(O[H])C(O[H])=C(O[H])C8[H])([C@@]%10(OC(=O)C=%11C(C=%12C(C(O[C@]%106[H])=O)=C(C(O[H])=C(O[H])C%12O[H])[H])=C(O[H])C(O[H])=C(O[H])C%11[H])[H])[H])[H])[H])=O)=C(C(O[H])=C5O[H])[H])[H])([C@@]%13(OC(=O)C=%14C(C=%15C(C(O[C@]%13([C@@]1(OC(=O)C%16=C(C(O[H])=C(O[H])C(O[H])=C%16[H])[H])[H])[H])=O)=C(C(O[H])=C(O[H])C%15O[H])[H])=C(O[H])C(O[H])=C(O[H])C%14[H])[H])[H])[H]" xsd:string [Term] id: CHEBI:192503 name: arecatannin a2 name: arecatannin a2 namespace: chebi_ontology def: "a class of condensed tannins in the sub-class procyanidins contained in the seeds of Areca catechu also called betel nut. The arecatannin-type natural products from Ceylonese cassia bark and Areca seed are examples polyphenols by both current definitions, and fit the distinct definition of a polymeric phenol as well." [] subset: 2_STAR xref: PDBeChem:https\://pubchem.ncbi.nlm.nih.gov/substance/163311886 {source="SUBMITTER"} is_a: CHEBI:166895 ! procyanidin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C60H50O24" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48+,49-,50+,51+,52+,53+,54+,55+,56+,57+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QFLMUASKTWGRQE-MPCJJEQZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1155.036" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1154.26920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O1C2=C([C@H](C=3C=4O[C@@H]([C@H](O)[C@H](C4C(O)=CC3O)C=5C=6O[C@@H]([C@@H](O)CC6C(O)=CC5O)C7=CC(O)=C(O)C=C7)C8=CC(O)=C(O)C=C8)[C@@H](O)[C@H]1C9=CC(O)=C(O)C=C9)C(O)=CC(O)=C2[C@H]%10C%11=C(O[C@@H]([C@@H]%10O)C%12=CC(O)=C(O)C=C%12)C=C(O)C=C%11O" xsd:string [Term] id: CHEBI:20106 name: vanillylmandelic acid namespace: chebi_ontology def: "An aromatic ether that is the 3-O-methyl ether of 3,4-dihydroxymandelic acid." [] subset: 3_STAR synonym: "2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-methoxy-4-hydroxymandelic acid" RELATED [ChEBI] synonym: "hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid" RELATED [IUPAC] synonym: "Vanillylmandelic acid" EXACT [KEGG_COMPOUND] synonym: "Vanilmandelic acid" RELATED [ChemIDplus] xref: Beilstein:2213227 {source="Beilstein"} xref: CAS:55-10-7 {source="ChemIDplus"} xref: CAS:55-10-7 {source="KEGG COMPOUND"} xref: HMDB:HMDB0000291 xref: KEGG:C05584 xref: MetaCyc:VANILLYL_MANDELATE xref: PMID:13756637 {source="Europe PMC"} xref: PMID:23112240 {source="Europe PMC"} xref: PMID:23399766 {source="Europe PMC"} xref: PMID:23830883 {source="Europe PMC"} xref: PMID:24327171 {source="Europe PMC"} xref: Reaxys:2213227 {source="Reaxys"} xref: Wikipedia:Vanillylmandelic_acid is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CGQCWMIAEPEHNQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "198.17270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "198.05282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(ccc1O)C(O)C(O)=O" xsd:string [Term] id: CHEBI:2120 name: cardol namespace: chebi_ontology def: "Resorcinol substituted at position 5 by a pentadecyl chain." [] subset: 3_STAR synonym: "5-n-pentadecylresorcinol" RELATED [ChEBI] synonym: "5-pentadecylbenzene-1,3-diol" EXACT IUPAC_NAME [IUPAC] synonym: "5-Pentadecylresorcinol" RELATED [KEGG_COMPOUND] synonym: "adipostatin A" RELATED [ChEBI] synonym: "Cardol" EXACT [KEGG_COMPOUND] synonym: "PDR" RELATED [ChEBI] xref: Beilstein:1982742 {source="Beilstein"} xref: CAS:3158-56-3 {source="ChemIDplus"} xref: CAS:3158-56-3 {source="KEGG COMPOUND"} xref: KEGG:C10809 xref: KNApSAcK:C00002662 xref: PMID:1500355 {source="Europe PMC"} xref: PMID:16506814 {source="Europe PMC"} xref: PMID:21462031 {source="Europe PMC"} xref: PMID:2939241 {source="Europe PMC"} xref: PMID:3742608 {source="Europe PMC"} xref: Wikipedia:Adipostatin_A is_a: CHEBI:33570 ! benzenediols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H36O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KVVSCMOUFCNCGX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "320.50934" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "320.27153" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCc1cc(O)cc(O)c1" xsd:string [Term] id: CHEBI:2197 name: 6-hydroxyluteolin namespace: chebi_ontology def: "A pentahydroxyflavone that is luteolin with an additional hydroxy group at position 6." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-1-benzopyran-4-one" RELATED [ChEBI] synonym: "2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "3',4',5,6,7-Pentahydroxyflavone" RELATED [ChemIDplus] synonym: "4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-" RELATED [ChemIDplus] synonym: "5,6,7,3',4'-Pentahydroxyflavone" RELATED [KEGG_COMPOUND] synonym: "6-Hydroxyluteolin" EXACT [KEGG_COMPOUND] xref: CAS:18003-33-3 {source="ChemIDplus"} xref: CAS:18003-33-3 {source="KEGG COMPOUND"} xref: KEGG:C10072 xref: KNApSAcK:C00003884 xref: LIPID_MAPS_instance:LMPK12111229 {source="LIPID MAPS"} xref: PMID:10048707 {source="Europe PMC"} xref: PMID:12693635 {source="Europe PMC"} xref: PMID:19666078 {source="Europe PMC"} xref: PMID:21236437 {source="Europe PMC"} xref: Reaxys:308129 {source="Reaxys"} is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VYAKIUWQLHRZGK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "302.23570" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "302.04265" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1O)-c1cc(=O)c2c(O)c(O)c(O)cc2o1" xsd:string [Term] id: CHEBI:22315 name: alkaloid namespace: chebi_ontology def: "Any of the naturally occurring, basic nitrogen compounds (mostly heterocyclic) occurring mostly in the plant kingdom, but also found in bacteria, fungi, and animals. By extension, certain neutral compounds biogenetically related to basic alkaloids are also classed as alkaloids. Amino acids, peptides, proteins, nucleotides, nucleic acids, amino sugars and antibiotics are not normally regarded as alkaloids. Compounds in which the nitrogen is exocyclic (dopamine, mescaline, serotonin, etc.) are usually classed as amines rather than alkaloids." [] subset: 3_STAR synonym: "alcaloide" RELATED [ChEBI] synonym: "alcaloides" RELATED [ChEBI] synonym: "Alkaloid" EXACT [ChEBI] synonym: "Alkaloide" RELATED [ChEBI] synonym: "alkaloids" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Alkaloid is_a: CHEBI:72544 ! flavonoids [Term] id: CHEBI:22470 name: alpha-tocopherol name: α-tocopherol namespace: chebi_ontology def: "A tocopherol that is chroman-6-ol substituted by methyl groups at positions 2, 5, 7 and 8 and a 4,8,12-trimethyltridecyl group at position 2." [] subset: 3_STAR synonym: "(+-)-alpha-tocopherol" RELATED [ChEBI] synonym: "(+-)-alpha-tocopherol" RELATED [ChemIDplus] synonym: "2,5,7,8-tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol" RELATED [ChemIDplus] synonym: "all-rac-alpha-tocopherol" RELATED [ChEBI] synonym: "alpha-tocopherol" EXACT [] synonym: "dl-alpha-tocopherol" RELATED [ChemIDplus] synonym: "E 307" RELATED [ChEBI] synonym: "E-307" RELATED [ChEBI] synonym: "E307" RELATED [ChEBI] synonym: "rel-(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8176170 {source="Beilstein"} xref: CAS:10191-41-0 {source="ChemIDplus"} xref: KEGG:D02332 xref: PMID:23949732 {source="Europe PMC"} xref: PMID:24683365 {source="Europe PMC"} xref: Wikipedia:Alpha-Tocopherol is_a: CHEBI:27013 ! tocopherol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H50O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "430.707" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "430.38108" xsd:string [Term] id: CHEBI:22580 name: anthraquinone namespace: chebi_ontology subset: 3_STAR synonym: "anthracenequinones" RELATED [ChEBI] synonym: "anthraquinones" RELATED [ChEBI] is_a: CHEBI:72544 ! flavonoids [Term] id: CHEBI:22590 name: arabinan namespace: chebi_ontology def: "A polysaccharide composed of arabinose residues." [] subset: 3_STAR synonym: "alpha-L-Araban" RELATED [KEGG_COMPOUND] synonym: "alpha-L-Arabinan" RELATED [KEGG_COMPOUND] synonym: "arabinans" RELATED [ChEBI] xref: KEGG:C02474 xref: KEGG:G10584 is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:22599 name: arabinose namespace: chebi_ontology alt_id: CHEBI:33943 subset: 3_STAR synonym: "Ara" RELATED [JCBN] synonym: "arabino-pentose" EXACT IUPAC_NAME [IUPAC] synonym: "arabinose" EXACT [ChEBI] synonym: "arabinose" EXACT IUPAC_NAME [IUPAC] xref: CAS:147-81-9 {source="ChemIDplus"} xref: HMDB:HMDB0029942 xref: Wikipedia:Arabinose is_a: CHEBI:35381 ! monosaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.12990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.05282" xsd:string [Term] id: CHEBI:22652 name: ascorbic acid namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:64709 ! organic acid [Term] id: CHEBI:22653 name: asparagine namespace: chebi_ontology def: "An alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group." [] subset: 3_STAR synonym: "2,4-diamino-4-oxobutanoic acid" RELATED [IUPAC] synonym: "2-amino-3-carbamoylpropanoic acid" RELATED [JCBN] synonym: "ASN" RELATED [ChEBI] synonym: "Asn" RELATED [ChEBI] synonym: "Asparagin" RELATED [ChEBI] synonym: "asparagina" RELATED [ChEBI] synonym: "asparagine" EXACT IUPAC_NAME [IUPAC] synonym: "DL-Asparagine" RELATED [KEGG_COMPOUND] synonym: "Hasp" RELATED [IUPAC] synonym: "N" RELATED [ChEBI] xref: Beilstein:1723525 {source="Beilstein"} xref: CAS:3130-87-8 {source="ChemIDplus"} xref: Gmelin:279043 {source="Gmelin"} xref: KEGG:C16438 xref: PMID:22264337 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:1723525 {source="Reaxys"} xref: Wikipedia:Asparagine is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H8N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DCXYFEDJOCDNAF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "132.11800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.05349" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CC(N)=O)C(O)=O" xsd:string [Term] id: CHEBI:22660 name: aspartic acid namespace: chebi_ontology def: "An alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent" [] subset: 3_STAR synonym: "(+-)-Aspartic acid" RELATED [ChemIDplus] synonym: "(R,S)-Aspartic acid" RELATED [ChemIDplus] synonym: "2-aminobutanedioic acid" RELATED [IUPAC] synonym: "Asp" RELATED [ChEBI] synonym: "Aspartic acid" EXACT [KEGG_COMPOUND] synonym: "aspartic acid" EXACT IUPAC_NAME [IUPAC] synonym: "D" RELATED [ChEBI] synonym: "DL-Aminosuccinic acid" RELATED [ChemIDplus] synonym: "DL-Asparagic acid" RELATED [ChemIDplus] xref: Beilstein:774618 {source="Beilstein"} xref: CAS:617-45-8 {source="KEGG COMPOUND"} xref: CAS:617-45-8 {source="NIST Chemistry WebBook"} xref: CAS:617-45-8 {source="ChemIDplus"} xref: Gmelin:185140 {source="Gmelin"} xref: KEGG:C16433 xref: PMID:22264337 {source="Europe PMC"} xref: Reaxys:774618 {source="Reaxys"} xref: Wikipedia:Aspartic_acid is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CKLJMWTZIZZHCS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "133.10272" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "133.03751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:22707 name: benzenetriol namespace: chebi_ontology def: "A triol in which three hydroxy groups are substituted onto a benzene ring." [] subset: 3_STAR synonym: "benzenetriols" RELATED [ChEBI] synonym: "trihydroxybenzenes" RELATED [ChEBI] is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:22798 name: beta-D-glucoside namespace: chebi_ontology alt_id: CHEBI:10400 def: "Any D-glucoside in which the anomeric centre has beta-configuration." [] subset: 3_STAR synonym: "a beta-D-glucoside" RELATED [UniProt] synonym: "beta-D-glucoside" EXACT [ChEBI] synonym: "beta-D-glucosides" RELATED [ChEBI] synonym: "β-D-glucoside" RELATED [] xref: KEGG:C00963 is_a: CHEBI:38697 ! anthocyanin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O6R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "179.148" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "179.05556" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1(O[C@H]([C@H](O)[C@H]([C@@H]1O)O)O*)CO" xsd:string [Term] id: CHEBI:23042 name: carotene namespace: chebi_ontology def: "Hydrocarbon carotenoids." [] subset: 3_STAR synonym: "carotene" EXACT [ChEBI] synonym: "carotene" RELATED [] synonym: "carotenes" EXACT IUPAC_NAME [IUPAC] synonym: "carotenes" RELATED [ChEBI] is_a: CHEBI:23044 ! carotenoid is_a: CHEBI:35193 ! tetraterpene [Term] id: CHEBI:23044 name: carotenoid namespace: chebi_ontology def: "One of a class of tetraterpenoids (C40), formally derived from the acyclic parent, psi,psi-carotene by hydrogenation, dehydrogenation, cyclization, oxidation, or combination of these processes. This class includes carotenes, xanthophylls and certain compounds that arise from rearrangement of the skeleton of psi,psi-carotene or by loss of part of this structure. Retinoids are excluded." [] subset: 3_STAR synonym: "carotenes and carotenoids" RELATED [ChemIDplus] synonym: "carotenoid" EXACT IUPAC_NAME [IUPAC] synonym: "carotenoids" RELATED [ChEBI] xref: CAS:36-88-4 {source="ChemIDplus"} is_a: CHEBI:26935 ! tetraterpenoid [Term] id: CHEBI:23053 name: catechin namespace: chebi_ontology def: "Members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives." [] subset: 3_STAR synonym: "(+/-)-Catechin" RELATED [KEGG_COMPOUND] synonym: "catechin" EXACT [ChEBI] synonym: "catechins" RELATED [ChEBI] xref: KEGG:C17590 xref: LINCS:LSM-1682 is_a: CHEBI:72010 ! hydroxyflavan property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H14O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PFTAWBLQPZVEMU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "290.269" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "290.07904" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(C=2C=C(C(O)=CC2)O)OC=3C(=C(C=C(C3)O)O)CC1O" xsd:string [Term] id: CHEBI:23055 name: catechol melanin namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:89634 ! Melanin [Term] id: CHEBI:23086 name: chalcones namespace: chebi_ontology def: "A ketone that is 1,3-diphenylpropenone (benzylideneacetophenone), ArCH=CH(=O)Ar, and its derivatives formed by substitution." [] subset: 3_STAR synonym: "chalcones" EXACT IUPAC_NAME [IUPAC] synonym: "chalconoid" RELATED [ChEBI] synonym: "chalconoids" RELATED [ChEBI] xref: KEGG:C15589 is_a: CHEBI:47916 ! flavonoid [Term] id: CHEBI:23238 name: chromones namespace: chebi_ontology def: "A chromenone that consists of a 1,4-benzopyrone skeleton and its substituted derivatives thereof." [] subset: 3_STAR synonym: "1,4-benzopyrones" RELATED [ChEBI] is_a: CHEBI:24689 ! hydroxycinnamic acid [Term] id: CHEBI:23245 name: cinnamaldehydes namespace: chebi_ontology def: "An enal based on a cinnamaldehyde skeleton and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:26004 ! phenylpropanoid [Term] id: CHEBI:23401 name: coumaric acid namespace: chebi_ontology def: "A monohydroxycinnamic acid that is prop-2-enoic acid substituted by a hydroxyphenyl group at position 3." [] subset: 3_STAR synonym: "3-(hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus] synonym: "3-(hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxycinnamic acid" RELATED [ChEBI] xref: CAS:25429-38-3 {source="ChemIDplus"} is_a: CHEBI:24689 ! hydroxycinnamic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.158" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.04734" xsd:string [Term] id: CHEBI:23414 name: copper(II) sulfate namespace: chebi_ontology def: "A metal sulfate compound having copper(2+) as the metal ion." [] subset: 3_STAR synonym: "copper sulfate" RELATED [ChemIDplus] synonym: "copper(2+) sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "Copper(II) sulfate" EXACT [KEGG_COMPOUND] synonym: "copper(II) sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "Cupric sulfate" RELATED [ChemIDplus] synonym: "cupric sulfate anhydrous" RELATED [ChemIDplus] synonym: "CuSO4" RELATED [IUPAC] xref: CAS:7758-98-7 {source="ChemIDplus"} xref: CAS:7758-98-7 {source="KEGG COMPOUND"} xref: Gmelin:8294 {source="Gmelin"} xref: KEGG:C18713 xref: PMID:10469300 {source="Europe PMC"} xref: PMID:29079364 {source="Europe PMC"} xref: PMID:8566016 {source="Europe PMC"} xref: PPDB:178 xref: Wikipedia:Copper(II)_sulfate is_a: CHEBI:190414 ! inorganic copper salt is_a: CHEBI:24840 ! inorganic sulfate salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CuO4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ARUVKPQLZAKDPS-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "159.60960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "158.88133" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cu++].[O-]S([O-])(=O)=O" xsd:string [Term] id: CHEBI:23456 name: cyclodextrin namespace: chebi_ontology def: "A macrocycle composed of five or more D-glucopyranose units bonded via (1->4)-linkages." [] subset: 3_STAR synonym: "cyclodextrins" RELATED [ChEBI] xref: Wikipedia:Cyclodextrin is_a: CHEBI:25140 ! maltodextrin [Term] id: CHEBI:23652 name: dextrins is_a: CHEBI:37163 ! glucan property_value: IAO:0000231 IAO:0000227 is_obsolete: true [Term] id: CHEBI:2366 name: absinthin namespace: chebi_ontology def: "A dimeric sesquiterpene lactone that is produced by the plant Artemisia absinthium (Wormwood). The bitter tasting constituent of Absinthe." [] subset: 3_STAR synonym: "(+)-absinthin" RELATED [ChEBI] synonym: "(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0(1,16).0(2,14).0(4,13).0(5,9).0(20,24)]hexacosa-3,25-diene-7,22-dione" EXACT IUPAC_NAME [IUPAC] synonym: "Absinthin" EXACT [KEGG_COMPOUND] synonym: "absinthin" RELATED [] synonym: "Absynthin" RELATED [ChemIDplus] xref: AGR:IND43864075 {source="Europe PMC"} xref: CAS:1362-42-1 {source="ChemIDplus"} xref: CAS:1362-42-1 {source="KEGG COMPOUND"} xref: HMDB:HMDB0035742 xref: KEGG:C09286 xref: KNApSAcK:C00000172 xref: Patent:CN101658656 xref: Patent:SE530687 xref: PMID:15631427 {source="Europe PMC"} xref: PMID:25037681 {source="Europe PMC"} xref: Reaxys:4730201 {source="Reaxys"} xref: Wikipedia:Absinthin is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H40O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PZHWYURJZAPXAN-ILOFNVQHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "496.63500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "496.28249" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CC[C@](C)(O)[C@@]3([H])C(=C(C)[C@@]4([H])[C@]3([H])[C@H]3C=C(C)[C@@]44[C@@]5([H])OC(=O)[C@@H](C)[C@]5([H])CC[C@](C)(O)[C@]34[H])[C@@]1([H])OC(=O)[C@H]2C" xsd:string [Term] id: CHEBI:23849 name: diterpenoid namespace: chebi_ontology def: "Any terpenoid derived from a diterpene. The term includes compounds in which the C20 skeleton of the parent diterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups)." [] subset: 3_STAR synonym: "C20 isoprenoids" RELATED [LIPID_MAPS] synonym: "diterpenoides" RELATED [ChEBI] synonym: "diterpenoids" EXACT IUPAC_NAME [IUPAC] xref: LIPID_MAPS_class:LMPR0104 {source="LIPID MAPS"} is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:23909 name: ellagitannin namespace: chebi_ontology def: "A form of hydrolysable tannin produced from ellagic acid. Ellagitannins are glucosides which are readily hydrolysed by water to regenerate ellagic acid when the plants are eaten." [] subset: 3_STAR synonym: "ellagitannins" RELATED [ChEBI] xref: Wikipedia:Ellagitannin is_a: CHEBI:78689 ! hydrolysable tannin [Term] id: CHEBI:24043 name: flavones namespace: chebi_ontology def: "A member of the class of flavonoid with a 2-aryl-1-benzopyran-4-one (2-arylchromen-4-one) skeleton and its substituted derivatives." [] subset: 3_STAR synonym: "2-aryl-1-benzopyran-4-one" RELATED [ChEBI] synonym: "2-aryl-1-benzopyran-4-ones" RELATED [ChEBI] synonym: "2-arylchromen-4-one" RELATED [ChEBI] synonym: "2-arylchromen-4-ones" RELATED [ChEBI] synonym: "a flavone" RELATED [UniProt] xref: MetaCyc:Flavones xref: Wikipedia:Flavone is_a: CHEBI:192499 ! anthoxanthin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15O2R10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "212.160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "211.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O1C2=C(C(C(=C1C3=C(C(=C(C(=C3*)*)*)*)*)*)=O)C(=C(C(=C2*)*)*)*" xsd:string [Term] id: CHEBI:24174 name: galacturonan namespace: chebi_ontology alt_id: CHEBI:5260 subset: 3_STAR synonym: "galacturonans" RELATED [ChEBI] is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:24182 name: gallotannin namespace: chebi_ontology def: "A class of hydrolysable tannins obtained by condensation of the carboxy group of gallic acid (and its polymeric derivatives) with the hydroxy groups of a monosaccharide (most commonly glucose)." [] subset: 3_STAR synonym: "1,3,6-Tri-o-galloyl-beta-D-glucose" RELATED [KEGG_COMPOUND] synonym: "gallotannins" RELATED [ChEBI] xref: CAS:18483-17-5 {source="KEGG COMPOUND"} xref: KEGG:C17458 xref: Wikipedia:Gallotannin is_a: CHEBI:78689 ! hydrolysable tannin [Term] id: CHEBI:24278 name: glucoside namespace: chebi_ontology subset: 3_STAR synonym: "glucosides" RELATED [ChEBI] is_a: CHEBI:50753 ! isoflavonoid [Term] id: CHEBI:24279 name: glucosinolate namespace: chebi_ontology def: "Water-soluble anionic substituted thioglucosides. Glucosinolates have a central C atom which is bonded via an S atom to a glycone group and via an N atom to a sulfonated oxime group, and which also carries a side-group. The side-chain and sulfate group have an anti stereochemical configuration across the C=N double bond." [] subset: 3_STAR synonym: "glucosinolate" EXACT [ChEBI] synonym: "glucosinolate" RELATED [] synonym: "glucosinolates" RELATED [ChEBI] xref: KEGG:C17260 xref: PMID:17139450 {source="Europe PMC"} xref: PMID:17461791 {source="Europe PMC"} xref: PMID:22405332 {source="Europe PMC"} xref: Wikipedia:Glucosinolate is_a: CHEBI:72544 ! flavonoids property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H11NO9S2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "317.296" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "316.98752" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/*" xsd:string [Term] id: CHEBI:24385 name: glycoglycerolipid namespace: chebi_ontology subset: 3_STAR synonym: "glycoglycerolipids" RELATED [ChEBI] is_a: CHEBI:33563 ! glycolipid [Term] id: CHEBI:24401 name: glycosinolate namespace: chebi_ontology def: "An sulfur oxoanion resulting from the deprotonation of the hydroxy group attached to the sulfur of a glycosinolic acid." [] subset: 3_STAR synonym: "glycosinolate" EXACT [ChEBI] synonym: "glycosinolates" RELATED [ChEBI] is_a: CHEBI:33261 ! organosulfur compound [Term] id: CHEBI:24673 name: hydroxybenzaldehyde namespace: chebi_ontology subset: 3_STAR synonym: "formylphenol" RELATED [ChEBI] synonym: "hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC] xref: CAS:28777-87-9 {source="ChemIDplus"} is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "122.122" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.03678" xsd:string [Term] id: CHEBI:24676 name: hydroxybenzoic acid namespace: chebi_ontology alt_id: CHEBI:50778 def: "Any benzoic acid carrying one or more phenolic hydroxy groups on the benzene ring." [] subset: 3_STAR synonym: "hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxybenzoic acids" RELATED [ChEBI] is_a: CHEBI:166890 ! phenolic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.121" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.03169" xsd:string [Term] id: CHEBI:24689 name: hydroxycinnamic acid namespace: chebi_ontology def: "Any member of the class of cinnamic acids carrying one or more hydroxy substituents." [] subset: 3_STAR synonym: "hydroxycinnamates" RELATED [] synonym: "hydroxycinnamic acids" RELATED [ChEBI] is_a: CHEBI:26004 ! phenylpropanoid [Term] id: CHEBI:24697 name: hydroxyflavanone namespace: chebi_ontology def: "A member of the class of flavanones that consists of flavanone with one or more hydroxy substituents." [] subset: 3_STAR synonym: "hydroxyflavanone" EXACT [ChEBI] synonym: "hydroxyflavanone" RELATED [] synonym: "hydroxyflavanones" RELATED [ChEBI] is_a: CHEBI:5070 ! flavanone [Term] id: CHEBI:24698 name: hydroxyflavone namespace: chebi_ontology def: "Any flavone in which one or more ring hydrogens are replaced by hydroxy groups." [] subset: 3_STAR synonym: "hydroxyflavone" RELATED [] synonym: "hydroxyflavones" RELATED [ChEBI] is_a: CHEBI:42491 ! flavone [Term] id: CHEBI:24741 name: hydroxyproline namespace: chebi_ontology def: "A proline derivative that is proline substituted by at least one hydroxy group." [] subset: 3_STAR synonym: "hydroxyprolines" RELATED [ChEBI] is_a: CHEBI:33709 ! amino acid [Term] id: CHEBI:24840 name: inorganic sulfate salt namespace: chebi_ontology subset: 3_STAR synonym: "inorganic sulfate salts" RELATED [ChEBI] synonym: "inorganic sulfates" RELATED [ChEBI] is_a: CDNO:0000021 ! dietary sulfur [Term] id: CHEBI:24848 name: inositol namespace: chebi_ontology def: "Any cyclohexane-1,2,3,4,5,6-hexol." [] subset: 3_STAR synonym: "1,2,3,4,5,6-cyclohexanehexol" RELATED [ChEBI] synonym: "inositol" EXACT [IUBMB] synonym: "inositols" EXACT IUPAC_NAME [IUPAC] synonym: "inositols" RELATED [ChEBI] is_a: CDNO:0000013 ! plant secondary metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CDAISMWEOUEBRE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1C(O)C(O)C(O)C(O)C1O" xsd:string [Term] id: CHEBI:24866 name: salt namespace: chebi_ontology def: "A salt is an assembly of cations and anions." [] subset: 3_STAR synonym: "ionic compound" RELATED [ChEBI] synonym: "ionic compounds" RELATED [ChEBI] synonym: "sal" RELATED [ChEBI] synonym: "sales" RELATED [ChEBI] synonym: "salt" EXACT IUPAC_NAME [IUPAC] synonym: "salts" RELATED [ChEBI] synonym: "Salz" RELATED [ChEBI] synonym: "Salze" RELATED [ChEBI] synonym: "sel" RELATED [ChEBI] synonym: "sels" RELATED [ChEBI] is_a: CDNO:0000001 ! dietary chemical component [Term] id: CHEBI:24898 name: isoleucine namespace: chebi_ontology def: "A 2-amino-3-methylpentanoic acid having either (2R,3R)- or (2S,3S)-configuration." [] subset: 3_STAR synonym: "Hile" RELATED [IUPAC] synonym: "isoleucine" EXACT IUPAC_NAME [IUPAC] synonym: "rel-(2R,3R)-2-amino-3-methylpentanoic acid" RELATED [IUPAC] xref: Beilstein:1721790 {source="Beilstein"} xref: CAS:443-79-8 {source="NIST Chemistry WebBook"} xref: CAS:443-79-8 {source="ChemIDplus"} xref: PMID:17190852 {source="Europe PMC"} xref: Reaxys:1721790 {source="Reaxys"} is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "131.175" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.09463" xsd:string [Term] id: CHEBI:24913 name: isoprenoid namespace: chebi_ontology def: "Any lipid formally derived from isoprene (2-methylbuta-1,3-diene), the skeleton of which can generally be discerned in repeated occurrence in the molecule. The skeleton of isoprenoids may differ from strict additivity of isoprene units by loss or shift of a fragment, commonly a methyl group. The class includes both hydrocarbons and oxygenated derivatives." [] subset: 3_STAR synonym: "isoprenoid" EXACT [ChEBI] synonym: "isoprenoids" EXACT IUPAC_NAME [IUPAC] synonym: "isoprenoids" RELATED [ChEBI] xref: LIPID_MAPS_class:LMPR01 {source="LIPID MAPS"} xref: PMID:12769708 {source="Europe PMC"} xref: PMID:19219049 {source="Europe PMC"} is_a: CHEBI:18059 ! lipid [Term] id: CHEBI:24973 name: ketohexose namespace: chebi_ontology def: "Any hexose containing a single ketone group." [] subset: 3_STAR synonym: "ketohexose" EXACT [ChEBI] synonym: "ketohexoses" RELATED [ChEBI] is_a: CHEBI:24978 ! ketose [Term] id: CHEBI:24978 name: ketose namespace: chebi_ontology alt_id: CHEBI:6131 def: "Ketonic parent sugars (polyhydroxy ketones H[CH(OH)]nC(=O)[CH(OH)]mH) and their intramolecular hemiketals." [] subset: 3_STAR synonym: "ketose" EXACT [ChEBI] synonym: "ketoses" RELATED [ChEBI] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:25017 name: leucine namespace: chebi_ontology def: "A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group." [] subset: 3_STAR synonym: "(+-)-Leucine" RELATED [ChemIDplus] synonym: "(RS)-Leucine" RELATED [ChemIDplus] synonym: "2-amino-4-methylpentanoic acid" RELATED [IUPAC] synonym: "DL-Leucine" RELATED [ChemIDplus] synonym: "Hleu" RELATED [IUPAC] synonym: "L" RELATED [ChEBI] synonym: "Leu" RELATED [ChEBI] synonym: "Leucin" RELATED [ChEBI] synonym: "leucine" EXACT IUPAC_NAME [IUPAC] synonym: "Leuzin" RELATED [ChEBI] xref: Beilstein:636005 {source="Beilstein"} xref: CAS:328-39-2 {source="ChemIDplus"} xref: CAS:328-39-2 {source="NIST Chemistry WebBook"} xref: Gmelin:50203 {source="Gmelin"} xref: KEGG:C16439 xref: LIPID_MAPS_instance:LMFA01100048 {source="LIPID MAPS"} xref: PMID:17439666 {source="Europe PMC"} xref: Reaxys:636005 {source="Reaxys"} xref: Wikipedia:Leucine is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ROHFNLRQFUQHCH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "131.17296" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.09463" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CC(N)C(O)=O" xsd:string [Term] id: CHEBI:25036 name: lignan namespace: chebi_ontology alt_id: CHEBI:25035 def: "Any phenylpropanoid derived from phenylalanine via dimerization of substituted cinnamic alcohols, known as monolignols, to a dibenzylbutane skeleton. Note that while individual members of the class have names ending ...lignane, ...lignene, ...lignadiene, etc., the class names lignan, neolignan, etc., do not end with an \"e\"." [] subset: 3_STAR synonym: "lignan" EXACT [ChEBI] synonym: "lignans" RELATED [ChEBI] is_a: CHEBI:26004 ! phenylpropanoid [Term] id: CHEBI:25048 name: linolenic acid namespace: chebi_ontology def: "A two-membered subclass of octadecatrienoic acid comprising the (9Z,12Z,15Z)- and (6Z,9Z,12Z)-isomers. Linolenic acids are nutrients essential to the formation of prostaglandins and are also used in making paints and synthetic resins." [] subset: 3_STAR synonym: "C18:3" RELATED [ChEBI] synonym: "linolenic acids" RELATED [ChEBI] synonym: "Linolensaeure" RELATED [ChEBI] is_a: CHEBI:25681 ! omega-3 fatty acid [Term] id: CHEBI:25094 name: lysine namespace: chebi_ontology def: "A diamino acid that is caproic (hexanoic) acid bearing two amino substituents at positions 2 and 6." [] subset: 3_STAR synonym: "2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "alpha,epsilon-diaminocaproic acid" RELATED [ChEBI] synonym: "K" RELATED [ChEBI] synonym: "LYS" RELATED [ChEBI] synonym: "Lysin" RELATED [ChEBI] synonym: "lysine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1616991 {source="Beilstein"} xref: CAS:70-54-2 {source="NIST Chemistry WebBook"} xref: CAS:70-54-2 {source="ChemIDplus"} xref: Gmelin:279284 {source="Gmelin"} xref: KEGG:C16440 xref: PMID:17439666 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: Reaxys:1616991 {source="Reaxys"} xref: Wikipedia:Lysine is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDXKERNSBIXSRK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.18764" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.10553" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCCC(N)C(O)=O" xsd:string [Term] id: CHEBI:25140 name: maltodextrin namespace: chebi_ontology def: "A dextrin in which the D-glucose units are linked by alpha-(1->4) glycosidic bonds." [] subset: 3_STAR xref: Wikipedia:Maltodextrin is_a: CHEBI:23652 ! dextrins [Term] id: CHEBI:25322 name: methylmercury compound namespace: chebi_ontology def: "An alkylmercury compound in which the alkyl group specified is methyl." [] subset: 3_STAR synonym: "methylmercury compounds" RELATED [ChEBI] is_a: CDNO:0000012 ! trace element [Term] id: CHEBI:25409 name: monoterpenoid namespace: chebi_ontology def: "Any terpenoid derived from a monoterpene. The term includes compounds in which the C10 skeleton of the parent monoterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups)." [] subset: 3_STAR synonym: "monoterpenoids" RELATED [ChEBI] xref: LIPID_MAPS_class:LMPR0102 {source="LIPID MAPS"} is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:25413 name: monounsaturated fatty acid namespace: chebi_ontology def: "Any fatty acid with one double or triple bond in the fatty acid chain and singly bonded carbon atoms in the rest of the chain. MUFAs have positive effects on the cardiovascular system, and in diabetes treatment." [] subset: 3_STAR synonym: "monounsaturated fatty acids" RELATED [ChEBI] synonym: "MUFA" RELATED [ChEBI] synonym: "MUFAs" RELATED [ChEBI] xref: PMID:10584045 {source="Europe PMC"} xref: PMID:12936956 {source="Europe PMC"} is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:25459 name: myrtenic acid namespace: chebi_ontology alt_id: CHEBI:29635 def: "A monoterpenoid that is 6,6-dimethylbicyclo[3.1.1]hept-2-ene substituted by a carboxy group at position 2." [] subset: 3_STAR synonym: "6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "myrtenic acid" EXACT [KEGG_COMPOUND] synonym: "myrtenic acid" RELATED [] synonym: "myrtenoic acid" RELATED [NIST_Chemistry_WebBook] xref: CAS:19250-17-0 {source="ChemIDplus"} xref: CAS:19250-17-0 {source="KEGG COMPOUND"} xref: CAS:19250-17-0 {source="NIST Chemistry WebBook"} xref: KEGG:C11940 xref: LIPID_MAPS_instance:LMPR0102120024 {source="LIPID MAPS"} xref: PMID:26679931 {source="Europe PMC"} xref: PMID:26996011 {source="Europe PMC"} xref: PMID:29575869 {source="Europe PMC"} xref: PMID:7385912 {source="Europe PMC"} xref: UM-BBD_compID:c0633 {source="UM-BBD"} is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H14O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XPHVDOXZJRTIMV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "166.220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.09938" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12CC(C1(C)C)CC=C2C(O)=O" xsd:string [Term] id: CHEBI:25481 name: naphthoquinone namespace: chebi_ontology def: "A polycyclic aromatic ketone metabolite of naphthalene." [] subset: 3_STAR synonym: "naphthoquinones" RELATED [ChEBI] is_a: CHEBI:72544 ! flavonoids [Term] id: CHEBI:25497 name: neolignan namespace: chebi_ontology def: "A phenylpropanoid that includes plant products formed primarily from oxidative coupling of two para-propylphenol moities. Unlike lignan, the units are coupled at positions other than their beta-carbon atoms." [] subset: 3_STAR synonym: "neolignans" RELATED [ChEBI] is_a: CHEBI:26004 ! phenylpropanoid [Term] id: CHEBI:25501 name: neoxanthin namespace: chebi_ontology def: "An epoxycarotenoid that is 6,7-didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-beta,beta-carotene which is substituted by hydroxy groups at the 3, 3', and 5 positions." [] subset: 3_STAR synonym: "all-trans-Neoxanthin" RELATED [KEGG_COMPOUND] xref: CAS:30743-41-0 {source="KEGG COMPOUND"} xref: KEGG:C08606 xref: KNApSAcK:C00003780 is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/t22-,33-,34-,38+,39+,40-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PGYAYSRVSAJXTE-QLIYCPSBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "600.87020" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "600.41786" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=CC([H])=C(C)C([H])=CC([H])=C(C)C([H])=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C=C(C)C=C([H])C=C(C)C=C([H])[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" xsd:string [Term] id: CHEBI:25555 name: nitrogen atom namespace: chebi_ontology subset: 3_STAR synonym: "7N" RELATED [IUPAC] synonym: "azote" RELATED [IUPAC] synonym: "N" RELATED [IUPAC] synonym: "nitrogen" EXACT IUPAC_NAME [IUPAC] synonym: "nitrogen" RELATED [ChEBI] synonym: "nitrogeno" RELATED [ChEBI] synonym: "Stickstoff" RELATED [ChEBI] xref: WebElements:N is_a: CDNO:0000011 ! macro element property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "14.007" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "14.00307" xsd:string [Term] id: CHEBI:25681 name: omega-3 fatty acid namespace: chebi_ontology def: "A family of polyunsaturated fatty acids that have in common a final carbon-carbon double bond in the omega-3 position, i.e., the third bond from the methyl end of the fatty acid." [] subset: 3_STAR synonym: "n-3 fatty acid" RELATED [ChEBI] synonym: "n-3 fatty acids" RELATED [ChEBI] synonym: "omega-3 fatty acid" EXACT [ChEBI] synonym: "omega-3 fatty acids" RELATED [ChEBI] synonym: "omega-3-fatty acid" EXACT [] synonym: "ω−3 fatty acid" RELATED [] xref: PMID:15129302 {source="Europe PMC"} xref: PMID:15253883 {source="Europe PMC"} xref: PMID:15555528 {source="Europe PMC"} xref: PMID:16741195 {source="Europe PMC"} xref: PMID:19154523 {source="Europe PMC"} xref: PMID:19439966 {source="Europe PMC"} xref: PMID:21975796 {source="Europe PMC"} xref: PMID:23643471 {source="Europe PMC"} xref: PMID:24012777 {source="Europe PMC"} xref: PMID:24122252 {source="Europe PMC"} xref: PMID:24128563 {source="Europe PMC"} xref: PMID:24172034 {source="Europe PMC"} xref: PMID:24211484 {source="Europe PMC"} xref: PMID:24240437 {source="Europe PMC"} xref: PMID:24246761 {source="Europe PMC"} xref: PMID:24281905 {source="Europe PMC"} xref: PMID:24397938 {source="Europe PMC"} xref: PMID:24401220 {source="Europe PMC"} xref: PMID:24418228 {source="Europe PMC"} xref: Wikipedia:Omega-3_fatty_acid is_a: CHEBI:26208 ! polyunsaturated fatty acid [Term] id: CHEBI:25704 name: organic sulfate namespace: chebi_ontology def: "Compounds of the general formula SO3HOR where R is an organyl group" [] subset: 3_STAR synonym: "organic sulfates" RELATED [ChEBI] is_a: CDNO:0000021 ! dietary sulfur [Term] id: CHEBI:25863 name: pelargonidin namespace: chebi_ontology def: "An anthocyanidin cation that is flavylium substituted by a hydroxy groups at positions 3, 5, 7 and 4'." [] subset: 3_STAR synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium" RELATED [ChemIDplus] synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium" EXACT IUPAC_NAME [IUPAC] synonym: "pelargonidin" EXACT [ChemIDplus] xref: Beilstein:1688614 {source="Beilstein"} xref: CAS:134-04-3 {source="KEGG COMPOUND"} xref: CAS:7690-51-9 {source="ChemIDplus"} xref: KEGG:C05904 xref: KNApSAcK:C00007232 xref: LIPID_MAPS_instance:LMPK12010003 {source="LIPID MAPS"} xref: PMID:15588587 {source="Europe PMC"} xref: PMID:23419638 {source="Europe PMC"} xref: Reaxys:1688614 {source="Reaxys"} xref: Wikipedia:Pelargonidin is_a: CHEBI:47916 ! flavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H11O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XVFMGWDSJLBXDZ-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "271.24484" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "271.06010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O" xsd:string [Term] id: CHEBI:26004 name: phenylpropanoid namespace: chebi_ontology def: "Any organic aromatic compound with a structure based on a phenylpropane skeleton. The class includes naturally occurring phenylpropanoid esters, flavonoids, anthocyanins, coumarins and many small phenolic molecules as well as their semi-synthetic and synthetic analogues. Phenylpropanoids are also precursors of lignin." [] subset: 3_STAR synonym: "phenylpropanoids" RELATED [ChEBI] xref: Wikipedia:Phenylpropanoid is_a: CHEBI:26848 ! tannin [Term] id: CHEBI:26078 name: phosphoric acid namespace: chebi_ontology def: "A phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom." [] subset: 3_STAR synonym: "[PO(OH)3]" RELATED [IUPAC] synonym: "acide phosphorique" RELATED [ChEBI] synonym: "acidum phosphoricum" RELATED [ChEBI] synonym: "H3PO4" RELATED [IUPAC] synonym: "Orthophosphoric acid" RELATED [KEGG_COMPOUND] synonym: "orthophosphoric acid" RELATED [NIST_Chemistry_WebBook] synonym: "Phosphate" RELATED [KEGG_COMPOUND] synonym: "Phosphoric acid" EXACT [KEGG_COMPOUND] synonym: "phosphoric acid" EXACT [IUPAC] synonym: "Phosphorsaeure" RELATED [ChEBI] synonym: "Phosphorsaeureloesungen" RELATED [ChEBI] synonym: "tetraoxophosphoric acid" EXACT IUPAC_NAME [IUPAC] synonym: "trihydrogen tetraoxophosphate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "trihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1921286 {source="Beilstein"} xref: CAS:7664-38-2 {source="NIST Chemistry WebBook"} xref: CAS:7664-38-2 {source="KEGG COMPOUND"} xref: CAS:7664-38-2 {source="ChemIDplus"} xref: Drug_Central:4478 {source="DrugCentral"} xref: Gmelin:2000 {source="Gmelin"} xref: HMDB:HMDB0002142 xref: KEGG:C00009 xref: KEGG:D05467 xref: KNApSAcK:C00007408 xref: PMID:11455380 {source="Europe PMC"} xref: PMID:15630224 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17518491 {source="Europe PMC"} xref: PMID:22282755 {source="Europe PMC"} xref: PMID:22333268 {source="Europe PMC"} xref: PMID:22381614 {source="Europe PMC"} xref: PMID:22401268 {source="Europe PMC"} xref: Reaxys:1921286 {source="Reaxys"} xref: Wikipedia:Phosphoric_Acid is_a: CDNO:0000018 ! dietary phosphorus property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3O4P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NBIIXXVUZAFLBC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "97.99520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "97.97690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]OP(=O)(O[H])O[H]" xsd:string [Term] id: CHEBI:26119 name: phytoene namespace: chebi_ontology subset: 3_STAR synonym: "2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:23042 ! carotene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H64" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YVLPJIGOMTXXLP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "544.93620" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "544.50080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C" xsd:string [Term] id: CHEBI:26125 name: phytosterols namespace: chebi_ontology def: "Sterols similar to cholesterol which occur in plants and vary only in carbon side chains and/or presence or absence of a double bond." [] subset: 3_STAR xref: Wikipedia:Phytosterol is_a: CHEBI:15889 ! sterol [Term] id: CHEBI:26191 name: polyol namespace: chebi_ontology def: "A compound that contains two or more hydroxy groups." [] subset: 3_STAR synonym: "polyols" RELATED [ChEBI] is_a: CDNO:0000013 ! plant secondary metabolite is_a: CHEBI:16646 ! carbohydrate [Term] id: CHEBI:26195 name: polyphenol namespace: chebi_ontology def: "Members of the class of phenols that contain 2 or more benzene rings each of which is substituted by at least one hydroxy group." [] subset: 3_STAR synonym: "polyphenols" RELATED [ChEBI] xref: Wikipedia:Polyphenol is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:26208 name: polyunsaturated fatty acid namespace: chebi_ontology def: "Any fatty acid containing more than one double bond. Acids in this group are reported to have cardioprotective effects; and levels are lowered in chronic fatigue syndrome." [] subset: 3_STAR synonym: "polyunsaturated fatty acids" RELATED [ChEBI] synonym: "PUFA" RELATED [ChEBI] synonym: "PUFAs" RELATED [ChEBI] xref: PMID:14977874 {source="Europe PMC"} xref: PMID:16380690 {source="Europe PMC"} xref: PMID:17891522 {source="Europe PMC"} is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:26267 name: proanthocyanidin namespace: chebi_ontology def: "A flavonoid oligomer obtained by the the condensation of two or more units of hydroxyflavans." [] subset: 3_STAR synonym: "condensed tannin" RELATED [] synonym: "condensed tannins" RELATED [ChEBI] synonym: "polyflavonoid tannins" RELATED [ChEBI] synonym: "proanthocyanidins" RELATED [ChEBI] xref: Wikipedia:Proanthocyanidin is_a: CHEBI:47916 ! flavonoid is_a: CHEBI:78689 ! hydrolysable tannin [Term] id: CHEBI:26271 name: proline namespace: chebi_ontology def: "An alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2." [] subset: 3_STAR synonym: "DL-Proline" RELATED [KEGG_COMPOUND] synonym: "Hpro" RELATED [IUPAC] synonym: "Prolin" RELATED [ChEBI] synonym: "prolina" RELATED [ChEBI] synonym: "proline" EXACT [ChEBI] synonym: "proline" EXACT IUPAC_NAME [IUPAC] synonym: "pyrrolidine-2-carboxylic acid" RELATED [IUPAC] xref: Beilstein:80809 {source="Beilstein"} xref: CAS:609-36-9 {source="KEGG COMPOUND"} xref: CAS:609-36-9 {source="NIST Chemistry WebBook"} xref: CAS:609-36-9 {source="ChemIDplus"} xref: Gmelin:26927 {source="Gmelin"} xref: KEGG:C16435 xref: PMID:16534801 {source="Europe PMC"} xref: PMID:21400017 {source="Europe PMC"} xref: PMID:21903295 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: PMID:22280966 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:80809 {source="Reaxys"} xref: Wikipedia:Proline is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ONIBWKKTOPOVIA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "115.13050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "115.06333" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C1CCCN1" xsd:string [Term] id: CHEBI:26377 name: pterocarpans namespace: chebi_ontology alt_id: CHEBI:60953 def: "Members of the class of benzofurochromene with a 6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene skeleton and its substituted derivatives. They generally bear structural resemblance to isoflavanoids that possess antibiotic activity and are produced by plant tissues in response to infection. They are the 3,4-dihydroderivatives of coumestans." [] subset: 3_STAR synonym: "isoflavonoid phytoalexin" RELATED [ChEBI] synonym: "isoflavonoid phytoalexins" RELATED [ChEBI] xref: MetaCyc:PTEROCARPANS xref: Wikipedia:Pterocarpan is_a: CHEBI:50753 ! isoflavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15O2R12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "212.15930" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "211.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]c1c([*])c([*])c2c(OC([*])([*])C3([*])c4c([*])c([*])c([*])c([*])c4OC23[*])c1[*]" xsd:string [Term] id: CHEBI:26493 name: quinic acid namespace: chebi_ontology def: "A cyclitol carboxylic acid." [] subset: 3_STAR xref: PMID:15589483 {source="Europe PMC"} xref: PMID:19952409 {source="Europe PMC"} xref: PMID:23590498 {source="Europe PMC"} is_a: CHEBI:64709 ! organic acid [Term] id: CHEBI:26543 name: rhamnogalacturonan namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24174 ! galacturonan [Term] id: CHEBI:26546 name: rhamnose namespace: chebi_ontology def: "A deoxymannose sugar that is the 6-deoxy derivative of hexose." [] subset: 3_STAR synonym: "ramnose" RELATED [ChEBI] xref: PMID:24211429 {source="Europe PMC"} xref: PMID:24831810 {source="Europe PMC"} is_a: CHEBI:35381 ! monosaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.157" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.06847" xsd:string [Term] id: CHEBI:26607 name: saturated fatty acid namespace: chebi_ontology def: "Any fatty acid containing no carbon to carbon multiple bonds. Known to produce adverse biological effects when ingested to excess." [] subset: 3_STAR synonym: "saturated fatty acid" EXACT [ChEBI] synonym: "saturated fatty acids" RELATED [ChEBI] synonym: "SFA" RELATED [ChEBI] synonym: "SFAs" RELATED [ChEBI] xref: PMID:16492686 {source="Europe PMC"} xref: PMID:19763019 {source="Europe PMC"} xref: PMID:20237329 {source="Europe PMC"} is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:26658 name: sesquiterpenoid namespace: chebi_ontology def: "Any terpenoid derived from a sesquiterpene. The term includes compounds in which the C15 skeleton of the parent sesquiterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups)." [] subset: 3_STAR synonym: "sesquiterpenoides" RELATED [ChEBI] synonym: "sesquiterpenoids" RELATED [ChEBI] xref: LIPID_MAPS_class:LMPR0103 {source="LIPID MAPS"} is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:26660 name: sesterterpenoid namespace: chebi_ontology alt_id: CHEBI:53180 def: "Any terpenoid derived from a sesterterpene. The term includes compounds in which the C25 skeleton of the parent sesterterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups). Sometimes sesterterpenoids are erroneously referred to as sesterpenoids." [] subset: 3_STAR synonym: "C25 terpenoid" RELATED [ChEBI] synonym: "C25 terpenoids" RELATED [ChEBI] synonym: "sesterpenoids" RELATED [ChEBI] synonym: "sesterterpenoid" RELATED [] synonym: "sesterterpenoids" RELATED [ChEBI] xref: LIPID_MAPS_class:LMPR0105 {source="LIPID MAPS"} is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:26667 name: sialic acid namespace: chebi_ontology def: "Any of the N-acylneuraminic acids and their esters and other derivatives of the alcoholic hydroxy groups." [] subset: 3_STAR synonym: "acide sialique" RELATED [ChEBI] synonym: "acides sialique" RELATED [ChEBI] synonym: "sialic acids" RELATED [ChEBI] synonym: "Sialsaeure" RELATED [ChEBI] synonym: "Sialsaeuren" RELATED [ChEBI] xref: Wikipedia:Sialic_acid is_a: CHEBI:16646 ! carbohydrate [Term] id: CHEBI:26709 name: sodium hydrogensulfite namespace: chebi_ontology def: "An inorganic sodium salt having hydrogensulfite as the counterion." [] subset: 3_STAR synonym: "E 222" RELATED [ChEBI] synonym: "E222" RELATED [ChEBI] synonym: "hydrogen sulfite sodium" RELATED [ChEBI] synonym: "NaHSO3" RELATED [IUPAC] synonym: "NaHSO3" RELATED [ChEBI] synonym: "Natriumbisulfit" RELATED [ChEBI] synonym: "Natriumhydrogensulfit" RELATED [ChEBI] synonym: "primaeres Natriumsulfit" RELATED [ChEBI] synonym: "saures Natriumsulfit" RELATED [ChEBI] synonym: "sodium bisulfate" EXACT [] synonym: "sodium bisulfite" RELATED [ChemIDplus] synonym: "sodium bisulphite" RELATED [ChemIDplus] synonym: "sodium hydrogen sulfite" RELATED [ChemIDplus] synonym: "sodium hydrogensulfite" EXACT IUPAC_NAME [IUPAC] synonym: "sulfurous acid monosodium salt" RELATED [ChEBI] synonym: "sulfurous acid sodium salt" RELATED [ChEBI] synonym: "sulfurous acid, monosodium salt" RELATED [ChEBI] synonym: "sulfurous acid, sodium salt (1:1)" RELATED [ChEBI] xref: AGR:IND605265115 {source="Europe PMC"} xref: CAS:7631-90-5 {source="NIST Chemistry WebBook"} xref: DrugBank:DB14015 xref: FooDB:FDB015420 xref: Gmelin:22395 {source="Gmelin"} xref: KEGG:D02059 xref: PMID:27905861 {source="Europe PMC"} xref: PMID:30429859 {source="Europe PMC"} xref: PMID:32714086 {source="Europe PMC"} xref: PMID:32785935 {source="Europe PMC"} xref: PMID:35114314 {source="Europe PMC"} xref: PMID:36440381 {source="Europe PMC"} xref: Wikipedia:Sodium_bisulfite is_a: CHEBI:32149 ! sodium sulfate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HNaO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DWAQJAXMDSEUJJ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "104.06191" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "103.95441" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].OS([O-])=O" xsd:string [Term] id: CHEBI:26710 name: sodium chloride namespace: chebi_ontology def: "An inorganic chloride salt having sodium(1+) as the counterion." [] subset: 3_STAR synonym: "chlorure de sodium" RELATED [ChEBI] synonym: "cloruro sodico" RELATED [ChEBI] synonym: "common salt" RELATED [ChemIDplus] synonym: "halite" RELATED [NIST_Chemistry_WebBook] synonym: "Kochsalz" RELATED [ChEBI] synonym: "NaCl" RELATED [IUPAC] synonym: "natrii chloridum" RELATED [ChEBI] synonym: "Natriumchlorid" RELATED [NIST_Chemistry_WebBook] synonym: "rock salt" RELATED [ChemIDplus] synonym: "salt" RELATED [ChemIDplus] synonym: "sodium chloride" EXACT [ChEBI] synonym: "sodium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "table salt" RELATED [ChemIDplus] xref: Beilstein:3534976 {source="Beilstein"} xref: CAS:7647-14-5 {source="ChemIDplus"} xref: CAS:7647-14-5 {source="NIST Chemistry WebBook"} xref: CAS:7647-14-5 {source="KEGG COMPOUND"} xref: Gmelin:13673 {source="Gmelin"} xref: KEGG:C13563 xref: KEGG:D02056 xref: MetaCyc:NACL xref: PPDB:595 xref: Reaxys:3534976 {source="Reaxys"} xref: Wikipedia:Sodium_Chloride is_a: CHEBI:24866 ! salt is_a: CHEBI:36093 ! inorganic chloride is_a: CHEBI:38702 ! inorganic sodium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClNa" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClH.Na/h1H;/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FAPWRFPIFSIZLT-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.44247" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "57.95862" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[Cl-]" xsd:string [Term] id: CHEBI:26775 name: stilbene namespace: chebi_ontology subset: 3_STAR synonym: "1,1'-(1,2-ethenediyl)bis[benzene]" RELATED [NIST_Chemistry_WebBook] synonym: "1,1'-(1,2-ethenediyl)bisbenzene" RELATED [ChemIDplus] synonym: "1,1'-(1,2-ethenediyl)dibenzene" RELATED [ChemIDplus] synonym: "1,1'-(ethene-1,2-diyl)dibenzene" EXACT IUPAC_NAME [IUPAC] synonym: "1,1'-ethene-1,2-diyldibenzene" RELATED [ChEBI] synonym: "1,2-diphenylethylene" RELATED [NIST_Chemistry_WebBook] synonym: "alpha,beta-diphenylethylene" RELATED [NIST_Chemistry_WebBook] synonym: "stilbene" EXACT [ChemIDplus] xref: Beilstein:1904445 {source="ChemIDplus"} xref: CAS:588-59-0 {source="NIST Chemistry WebBook"} xref: CAS:588-59-0 {source="ChemIDplus"} xref: Gmelin:67845 {source="Gmelin"} xref: Wikipedia:Stilbene is_a: CDNO:0000013 ! plant secondary metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PJANXHGTPQOBST-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.24508" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.09390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=C([H])c1ccccc1)c1ccccc1" xsd:string [Term] id: CHEBI:26776 name: stilbenoid namespace: chebi_ontology def: "Any olefinic compound characterised by a 1,2-diphenylethylene backbone." [] subset: 3_STAR synonym: "stilbenes" RELATED [ChEBI] synonym: "stilbenoids" RELATED [ChEBI] is_a: CHEBI:26775 ! stilbene [Term] id: CHEBI:26848 name: tannin namespace: chebi_ontology def: "Any of a group of astringent polyphenolic vegetable principles or compounds, chiefly complex glucosides of catechol and pyrogallol." [] subset: 3_STAR synonym: "tannins" RELATED [ChEBI] xref: Wikipedia:Tannin is_a: CHEBI:26195 ! polyphenol [Term] id: CHEBI:26849 name: tartaric acid namespace: chebi_ontology subset: 3_STAR synonym: "(2R,3R)-rel-2,3-dihydroxybutanedioic acid" RELATED [ChemIDplus] synonym: "(2RS,3RS)-tartaric acid" RELATED [ChemIDplus] synonym: "(R*,R*)-(+-)-2,3-dihydroxybutanedioic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(R*,R*)-2,3-dihydroxybutanedioic acid" RELATED [ChemIDplus] synonym: "acide tartrique" RELATED [ChEBI] synonym: "acido tartarico" RELATED [ChEBI] synonym: "DL-tartaric acid" RELATED [ChemIDplus] synonym: "dl-tartaric acid" RELATED [NIST_Chemistry_WebBook] synonym: "para-Weinsaeure" RELATED [ChEBI] synonym: "paratartaric acid" RELATED [NIST_Chemistry_WebBook] synonym: "racemic acid" RELATED [ChemIDplus] synonym: "racemic tartaric acid" RELATED [ChemIDplus] synonym: "racemische Weinsaeure" RELATED [ChEBI] synonym: "rel-(2R,3R)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "resolvable tartaric acid" RELATED [NIST_Chemistry_WebBook] synonym: "Traubensaeure" RELATED [ChemIDplus] synonym: "uvic acid" RELATED [ChemIDplus] synonym: "Vogesensaeure" RELATED [ChEBI] xref: Beilstein:1725148 {source="Beilstein"} xref: Beilstein:6270431 {source="Beilstein"} xref: CAS:133-37-9 {source="ChemIDplus"} xref: CAS:133-37-9 {source="NIST Chemistry WebBook"} xref: Gmelin:82691 {source="Gmelin"} xref: PMID:24507823 {source="Europe PMC"} xref: PMID:24556732 {source="Europe PMC"} xref: YMDB:YMDB01788 is_a: CHEBI:64709 ! organic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.08684" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.01644" xsd:string [Term] id: CHEBI:26873 name: terpenoid namespace: chebi_ontology def: "Any isoprenoid that is a natural product or related compound formally derived from isoprene units. Terpenoids may contain oxygen in various functional groups. This class is subdivided according to the number of carbon atoms in the parent terpene. The skeleton of terpenoids may differ from strict additivity of isoprene units by the loss or shift of a fragment, generally a methyl group." [] subset: 3_STAR synonym: "Terpenoid" EXACT [ChEBI] synonym: "terpenoide" RELATED [IUPAC] synonym: "terpenoides" RELATED [IUPAC] synonym: "terpenoids" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Terpenoid is_a: CHEBI:24913 ! isoprenoid is_a: CHEBI:72544 ! flavonoids [Term] id: CHEBI:26935 name: tetraterpenoid namespace: chebi_ontology def: "Any terpenoid derived from a tetraterpene. The term includes compounds in which the C40 skeleton of the parent tetraterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups)." [] subset: 3_STAR synonym: "C40 isoprenoids" RELATED [LIPID_MAPS] synonym: "tetraterpenoides" RELATED [ChEBI] synonym: "tetraterpenoids" EXACT IUPAC_NAME [IUPAC] xref: LIPID_MAPS_class:LMPR0107 {source="LIPID MAPS"} is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:26948 name: vitamin B1 namespace: chebi_ontology def: "Any member of the group of 1,3-thiazolium cations that exhibit biological activity against vitamin B1 deficiency in animals. Symptoms of vitamin B1 deficiency include constipation, loss of apetite, fatigue, nausea, delirium, blurry vision and muscle weakness. Severe vitamin B1 deficiency can also lead to a disease known as beriberi. Vitamin B1 consists of the vitamer thiamin and its acid, aldehyde and phosphorylated derivatives (and their corresponding ionized, salt and hydrate forms)." [] subset: 3_STAR synonym: "thiamine" RELATED [ChEBI] synonym: "thiamines" RELATED [ChEBI] synonym: "thiamins" RELATED [ChEBI] synonym: "vitamin B1" EXACT [ChEBI] synonym: "vitamin B1 vitamer" RELATED [ChEBI] synonym: "vitamin B1 vitamers" RELATED [ChEBI] synonym: "vitamins B1" RELATED [ChEBI] xref: PMID:28859374 {source="Europe PMC"} xref: PMID:32554808 {source="Europe PMC"} is_a: CHEBI:75769 ! B vitamin [Term] id: CHEBI:26986 name: threonine namespace: chebi_ontology def: "An alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 1-hydroxyethyl group." [] subset: 3_STAR synonym: "Threonin" RELATED [ChEBI] synonym: "threonine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8204750 {source="Beilstein"} xref: CAS:80-68-2 {source="NIST Chemistry WebBook"} xref: CAS:80-68-2 {source="ChemIDplus"} xref: PMID:11379295 {source="Europe PMC"} xref: PMID:15221503 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: Wikipedia:Threonine is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H9NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "119.119" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.05824" xsd:string [Term] id: CHEBI:27013 name: tocopherol namespace: chebi_ontology def: "A collective name for a group of closely related lipids that contain a chroman-6-ol nucleus substituted at position 2 by a methyl group and by a saturated hydrocarbon chain consisting of three isoprenoid units. They are designated as alpha-, beta-, gamma-, and delta-tocopherol depending on the number and position of additional methyl substituents on the aromatic ring. Tocopherols occur in vegetable oils and vegetable oil products, almost exclusively with R,R,R configuration. Tocotrienols differ from tocopherols only in having three double bonds in the hydrocarbon chain." [] subset: 3_STAR synonym: "Methyltocols" RELATED [ChemIDplus] synonym: "tocoferol" RELATED [ChEBI] synonym: "tocoferoles" RELATED [ChEBI] synonym: "Tocopherol" EXACT [ChemIDplus] synonym: "tocopherol" EXACT [ChEBI] synonym: "Tocopherols" RELATED [ChemIDplus] synonym: "tocopherols" RELATED [ChEBI] xref: CAS:1406-66-2 {source="ChemIDplus"} xref: Wikipedia:Tocopherol is_a: CHEBI:33234 ! vitamin E [Term] id: CHEBI:27082 name: trehalose namespace: chebi_ontology def: "A disaccharide formed by a (1<->1)-glycosidic bond between two units of D-glucose." [] subset: 3_STAR is_a: CHEBI:36233 ! disaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12?/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HDTRYLNUVZCQOY-MFAKQEFJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "342.29650" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "342.11621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1OC(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:27266 name: valine namespace: chebi_ontology def: "A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group." [] subset: 3_STAR synonym: "2-amino-3-methylbutanoic acid" RELATED [IUPAC] synonym: "DL-valine" RELATED [ChEBI] synonym: "Hval" RELATED [IUPAC] synonym: "Valin" RELATED [ChEBI] synonym: "valina" RELATED [ChEBI] synonym: "valine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:506689 {source="Beilstein"} xref: CAS:516-06-3 {source="ChemIDplus"} xref: CAS:516-06-3 {source="NIST Chemistry WebBook"} xref: CAS:516-06-3 {source="KEGG COMPOUND"} xref: Gmelin:49877 {source="Gmelin"} xref: KEGG:C16436 xref: PMID:17190852 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:506689 {source="Reaxys"} xref: Wikipedia:Valine is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KZSNJWFQEVHDMF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "117.14638" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)C(N)C(O)=O" xsd:string [Term] id: CHEBI:27295 name: violaxanthin namespace: chebi_ontology def: "An epoxycarotenol that is 5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-beta,beta-carotene substituted by hydroxy groups at positions 3 and 3'. It is the naturally occurring xanthophyll pigment found in a variety of plants." [] subset: 3_STAR is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "600.872" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "600.41786" xsd:string [Term] id: CHEBI:27300 name: vitamin D namespace: chebi_ontology def: "Any member of a group of fat-soluble hydroxy seco-steroids that exhibit biological activity against vitamin D deficiency. Vitamin D can be obtained from sun exposure, food and supplements and is biologically inactive and converted into the biologically active calcitriol via double hydroxylation in the body." [] subset: 3_STAR synonym: "D vitamins" RELATED [ChEBI] synonym: "vitamin D vitamer" RELATED [ChEBI] synonym: "vitamin D vitamers" RELATED [ChEBI] synonym: "vitamin Ds" RELATED [ChEBI] synonym: "vitamins D" RELATED [ChEBI] xref: MetaCyc:Vitamin-D xref: Wikipedia:Vitamin_D is_a: CDNO:0000014 ! vitamin (molecular entity) [Term] id: CHEBI:27306 name: vitamin B6 namespace: chebi_ontology def: "Any member of the group of pyridines that exhibit biological activity against vitamin B6 deficiency. Vitamin B6 deficiency is associated with microcytic anemia, electroencephalographic abnormalities, dermatitis with cheilosis (scaling on the lips and cracks at the corners of the mouth) and glossitis (swollen tongue), depression and confusion, and weakened immune function. Vitamin B6 consists of the vitamers pyridoxine, pyridoxal, and pyridoxamine and their respective 5'-phosphate esters (and includes their corresponding ionized and salt forms)." [] subset: 3_STAR synonym: "vitamin B-6" RELATED [JCBN] synonym: "Vitamin B6" EXACT [ChEBI] synonym: "vitamin B6 vitamer" RELATED [ChEBI] synonym: "vitamin B6 vitamers" RELATED [ChEBI] synonym: "vitamina B6" RELATED [ChEBI] synonym: "vitamine B6" RELATED [ChEBI] synonym: "vitamins B6" RELATED [ChEBI] is_a: CHEBI:75769 ! B vitamin [Term] id: CHEBI:27325 name: xanthophyll namespace: chebi_ontology def: "A subclass of carotenoids consisting of the oxygenated carotenes." [] subset: 3_STAR synonym: "xanthophylls" EXACT IUPAC_NAME [IUPAC] synonym: "xanthophylls" RELATED [ChEBI] xref: DrugBank:DB00137 is_a: CHEBI:23044 ! carotenoid [Term] id: CHEBI:27408 name: avenacin A-1 namespace: chebi_ontology alt_id: CHEBI:22677 alt_id: CHEBI:2935 subset: 3_STAR synonym: "3beta-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16beta,23-dihydroxy-30-oxo-12beta,13-epoxyoleanan-21beta-yl 2-(methylamino)benzoate" EXACT IUPAC_NAME [IUPAC] synonym: "Avenacin A-1" EXACT [KEGG_COMPOUND] synonym: "avenacin A-1" RELATED [] xref: CAS:90547-90-3 {source="KEGG COMPOUND"} xref: KEGG:C08926 xref: KNApSAcK:C00003502 is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C55H83NO21" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49+,50+,51+,52+,53-,54+,55-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SYXUBXTYGFJFEH-PFTGTSLFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1094.24166" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1093.54576" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H]4O[C@]44[C@]5([H])C[C@@](C)(C=O)[C@H](C[C@]5(C)[C@@H](O)C[C@@]34C)OC(=O)c3ccccc3NC)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(C)CO" xsd:string [Term] id: CHEBI:27432 name: alpha-linolenic acid namespace: chebi_ontology alt_id: CHEBI:10298 alt_id: CHEBI:22462 alt_id: CHEBI:43891 def: "A linolenic acid with cis-double bonds at positions 9, 12 and 15. Shown to have an antithrombotic effect." [] subset: 3_STAR synonym: "(9,12,15)-linolenic acid" RELATED [CBN] synonym: "(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(9Z,12Z,15Z)-Octadecatrienoic acid" RELATED [KEGG_COMPOUND] synonym: "(Z,Z,Z)-9,12,15-octadecatrienoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "9,12,15-Octadecatrienoic acid" RELATED [KEGG_COMPOUND] synonym: "9-cis,12-cis,15-cis-octadecatrienoic acid" RELATED [ChemIDplus] synonym: "ALA" RELATED [ChEBI] synonym: "all-cis-9,12,15-octadecatrienoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "ALPHA-LINOLENIC ACID" EXACT [PDBeChem] synonym: "alpha-Linolenic acid" EXACT [KEGG_COMPOUND] synonym: "alpha-linolenic acid" EXACT [NIST_Chemistry_WebBook] synonym: "alpha-linolenic acid" RELATED [] synonym: "cis,cis,cis-9,12,15-octadecatrienoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "cis-Delta(9,12,15)-octadecatrienoic acid" RELATED [ChemIDplus] synonym: "linolenic acid" RELATED [ChEBI] xref: Beilstein:1727693 {source="Beilstein"} xref: CAS:463-40-1 {source="ChemIDplus"} xref: CAS:463-40-1 {source="NIST Chemistry WebBook"} xref: CAS:463-40-1 {source="KEGG COMPOUND"} xref: Drug_Central:4618 {source="DrugCentral"} xref: DrugBank:DB00132 xref: Gmelin:57558 {source="Gmelin"} xref: HMDB:HMDB0001388 xref: KEGG:C06427 xref: KNApSAcK:C00007247 xref: LIPID_MAPS_instance:LMFA01030152 {source="LIPID MAPS"} xref: MetaCyc:LINOLENIC_ACID xref: PDBeChem:LNL xref: PMID:10232625 {source="Europe PMC"} xref: PMID:11304127 {source="Europe PMC"} xref: PMID:19269799 {source="Europe PMC"} xref: PMID:24320056 {source="Europe PMC"} xref: PMID:24639012 {source="Europe PMC"} xref: PMID:24855655 {source="Europe PMC"} xref: Reaxys:1727693 {source="Reaxys"} xref: Wikipedia:Alpha-Linolenic_acid is_a: CHEBI:25681 ! omega-3 fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H30O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DTOSIQBPPRVQHS-PDBXOOCHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "278.42960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "278.22458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:27448 name: lutein 5,6-epoxide namespace: chebi_ontology alt_id: CHEBI:25085 alt_id: CHEBI:6577 def: "An epoxycarotenol derivative of lutein." [] subset: 3_STAR synonym: "(3R,5R,6S,3'R,6'R)-5,6-epoxy-5,6-dihydro-beta,epsilon-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC] synonym: "Lutein 5,6-epoxide" EXACT [KEGG_COMPOUND] xref: Beilstein:101209 {source="Beilstein"} xref: CAS:28368-08-3 {source="KEGG COMPOUND"} xref: HMDB:HMDB0041590 xref: KEGG:C08602 xref: KNApSAcK:C00003777 xref: LIPID_MAPS_instance:LMPR01070275 {source="LIPID MAPS"} xref: PMID:17384157 {source="Europe PMC"} xref: PMID:19060099 {source="Europe PMC"} xref: PMID:20814906 {source="Europe PMC"} xref: Reaxys:101209 {source="Reaxys"} is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35-,36-,39+,40-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DYUUPIKEWLHQGQ-FJOIUHRLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "584.87084" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "584.42295" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" xsd:string [Term] id: CHEBI:27470 name: folic acid namespace: chebi_ontology alt_id: CHEBI:24075 alt_id: CHEBI:42610 alt_id: CHEBI:5140 alt_id: CHEBI:569217 def: "An N-acyl-amino acid that is a form of the water-soluble vitamin B9. Its biologically active forms (tetrahydrofolate and others) are essential for nucleotide biosynthesis and homocysteine remethylation." [] subset: 3_STAR synonym: "(2S)-2-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzamido)pentanedioic acid" RELATED [IUPAC] synonym: "Acfol" RELATED BRAND_NAME [ChemIDplus] synonym: "acide folique" RELATED INN [WHO_MedNet] synonym: "acido folico" RELATED INN [WHO_MedNet] synonym: "acidum folicum" RELATED INN [WHO_MedNet] synonym: "b9 folate" RELATED [] synonym: "Folate" RELATED [KEGG_COMPOUND] synonym: "folic acid" RELATED INN [WHO_MedNet] synonym: "Folicet" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Folsaeure" RELATED [ChEBI] synonym: "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC] synonym: "N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid" RELATED [PDBeChem] synonym: "N-pteroyl-L-glutamic acid" RELATED [ChEBI] synonym: "PGA" RELATED [NIST_Chemistry_WebBook] synonym: "PteGlu" RELATED [NIST_Chemistry_WebBook] synonym: "pteroyl-L-glutamic acid" RELATED [ChemIDplus] synonym: "pteroyl-L-monoglutamic acid" RELATED [ChemIDplus] synonym: "pteroylglutamic acid" RELATED [KEGG_COMPOUND] synonym: "pteroylmonoglutamic acid" RELATED [ChemIDplus] synonym: "vitamin B11" RELATED [ChemIDplus] synonym: "vitamin B9" RELATED [ChemIDplus] synonym: "vitamin Bc" RELATED [ChemIDplus] synonym: "vitamin Be" RELATED [ChemIDplus] synonym: "vitamin M" RELATED [ChemIDplus] xref: AGR:IND606960789 {source="Europe PMC"} xref: Beilstein:100781 {source="Beilstein"} xref: CAS:59-30-3 {source="KEGG COMPOUND"} xref: CAS:59-30-3 {source="NIST Chemistry WebBook"} xref: CAS:59-30-3 {source="ChemIDplus"} xref: Chemspider:5815 xref: Drug_Central:1231 {source="DrugCentral"} xref: DrugBank:DB00158 xref: FooDB:FDB014504 xref: HMDB:HMDB0000121 xref: KEGG:C00504 xref: KEGG:D00070 xref: KNApSAcK:C00001539 xref: LINCS:LSM-5355 xref: MetaCyc:CPD-12826 xref: PDBeChem:FOL xref: PMID:10138938 {source="Europe PMC"} xref: PMID:10897644 {source="Europe PMC"} xref: PMID:10958818 {source="Europe PMC"} xref: PMID:11261364 {source="Europe PMC"} xref: PMID:11451208 {source="Europe PMC"} xref: PMID:11959400 {source="Europe PMC"} xref: PMID:14387833 {source="Europe PMC"} xref: PMID:15321809 {source="Europe PMC"} xref: PMID:15523939 {source="Europe PMC"} xref: PMID:15754725 {source="Europe PMC"} xref: PMID:15797531 {source="Europe PMC"} xref: PMID:15797685 {source="Europe PMC"} xref: PMID:15831910 {source="Europe PMC"} xref: PMID:15990733 {source="Europe PMC"} xref: PMID:16093404 {source="Europe PMC"} xref: PMID:16277678 {source="Europe PMC"} xref: PMID:16380297 {source="Europe PMC"} xref: PMID:16871332 {source="Europe PMC"} xref: PMID:17784727 {source="Europe PMC"} xref: PMID:18788725 {source="ChEMBL"} xref: PMID:19121630 {source="Europe PMC"} xref: PMID:19335717 {source="Europe PMC"} xref: PMID:19355913 {source="Europe PMC"} xref: PMID:24650098 {source="Europe PMC"} xref: PMID:33624660 {source="Europe PMC"} xref: PMID:33965562 {source="Europe PMC"} xref: PMID:33968971 {source="Europe PMC"} xref: PMID:34207319 {source="Europe PMC"} xref: PMID:34219855 {source="Europe PMC"} xref: PMID:7738698 {source="Europe PMC"} xref: PMID:8235383 {source="Europe PMC"} xref: PMID:9040515 {source="Europe PMC"} xref: PMID:9420019 {source="Europe PMC"} xref: PMID:9565830 {source="Europe PMC"} xref: PMID:9683174 {source="Europe PMC"} xref: PMID:9781393 {source="Europe PMC"} xref: PMID:9808640 {source="Europe PMC"} xref: PMID:9808641 {source="Europe PMC"} xref: Reaxys:100781 {source="Reaxys"} xref: Wikipedia:Folic_Acid is_a: CHEBI:176842 ! vitamin B9 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H19N7O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OVBPIULPVIDEAO-LBPRGKRZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "441.39750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "441.13968" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1" xsd:string [Term] id: CHEBI:27475 name: cyanidin 3-O-beta-D-galactoside namespace: chebi_ontology alt_id: CHEBI:23428 alt_id: CHEBI:3973 def: "An anthocyanin cation that is cyanidin(1+) carrying a single beta-D-galactosyl substituent at position 3." [] subset: 3_STAR synonym: "3-(beta-D-galactopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium" EXACT IUPAC_NAME [IUPAC] synonym: "Cyanidin 3-O-galactoside" RELATED [KEGG_COMPOUND] synonym: "cyanidin 3-O-β-D-galactoside" RELATED [] xref: Beilstein:3920159 {source="Beilstein"} xref: KEGG:C08647 xref: KNApSAcK:C00006652 xref: PMID:19351112 {source="Europe PMC"} xref: PMID:21302942 {source="Europe PMC"} xref: PMID:22739086 {source="Europe PMC"} xref: PMID:23215441 {source="Europe PMC"} xref: Reaxys:3920159 {source="Reaxys"} is_a: CHEBI:38695 ! anthocyanidin is_a: CHEBI:38697 ! anthocyanin property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H21O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RKWHWFONKJEUEF-WVXKDWSHSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "449.38430" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "449.10784" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:27479 name: 2'-hydroxydaidzein namespace: chebi_ontology alt_id: CHEBI:11399 alt_id: CHEBI:19266 alt_id: CHEBI:841 def: "A hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 2'." [] subset: 3_STAR synonym: "2',4',7-trihydroxyisoflavone" RELATED [ChEBI] synonym: "2'-Hydroxydaidzein" EXACT [KEGG_COMPOUND] synonym: "2'-hydroxydaidzein" RELATED [] synonym: "3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "4H-1-benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-7-hydroxy-" RELATED [ChemIDplus] xref: Beilstein:1256280 {source="Beilstein"} xref: CAS:7678-85-5 {source="ChemIDplus"} xref: HMDB:HMDB0029372 xref: KEGG:C02495 xref: KNApSAcK:C00009383 xref: LIPID_MAPS_instance:LMPK12050083 {source="LIPID MAPS"} xref: MetaCyc:2-HYDROXYDAIDZEIN xref: PMID:15013012 {source="Europe PMC"} xref: PMID:2306102 {source="Europe PMC"} xref: PMID:9790908 {source="Europe PMC"} xref: Reaxys:1256280 {source="Reaxys"} is_a: CHEBI:38755 ! hydroxyisoflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZCTNPCRBEWXCGP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "270.23690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "270.05282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O" xsd:string [Term] id: CHEBI:27510 name: umbelliferone namespace: chebi_ontology alt_id: CHEBI:27187 alt_id: CHEBI:27188 alt_id: CHEBI:9858 def: "A hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7." [] subset: 3_STAR synonym: "7-hydroxy-2H-1-benzopyran-2-one" RELATED [NIST_Chemistry_WebBook] synonym: "7-hydroxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "7-Hydroxycoumarin" RELATED [KEGG_COMPOUND] synonym: "beta-umbelliferone" RELATED [NIST_Chemistry_WebBook] synonym: "hydrangin" RELATED [ChemIDplus] synonym: "skimmetin" RELATED [ChemIDplus] synonym: "Umbelliferone" EXACT [KEGG_COMPOUND] synonym: "umbelliferone" EXACT [UniProt] synonym: "umbelliferone" RELATED [] xref: Beilstein:127683 {source="Beilstein"} xref: CAS:93-35-6 {source="ChemIDplus"} xref: CAS:93-35-6 {source="NIST Chemistry WebBook"} xref: CAS:93-35-6 {source="KEGG COMPOUND"} xref: Gmelin:1220112 {source="Gmelin"} xref: KEGG:C09315 xref: KNApSAcK:C00002503 xref: LINCS:LSM-3960 is_a: CHEBI:26004 ! phenylpropanoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ORHBXUUXSCNDEV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "162.142" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "162.03169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12=CC(=CC=C2C=CC(O1)=O)O" xsd:string [Term] id: CHEBI:27514 name: genistein 7-O-beta-D-glucoside namespace: chebi_ontology alt_id: CHEBI:24205 alt_id: CHEBI:5303 subset: 3_STAR synonym: "4',5,7-trihydroxyisoflavone 7-D-glucoside" RELATED [ChemIDplus] synonym: "5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Genistein" RELATED [KEGG_COMPOUND] synonym: "Genistein 7-glucoside" RELATED [ChEBI] synonym: "Genistein 7-O-beta-D-glucoside" EXACT [KEGG_COMPOUND] synonym: "genistein 7-O-β-D-glucoside" RELATED [] synonym: "Genisteol 7-monoglucoside" RELATED [ChemIDplus] synonym: "Genistin" RELATED [KEGG_COMPOUND] synonym: "genistin" EXACT [] synonym: "Genistine" RELATED [ChemIDplus] synonym: "Genistoside" RELATED [ChemIDplus] xref: CAS:529-59-9 {source="ChemIDplus"} xref: CAS:529-59-9 {source="KEGG COMPOUND"} xref: KEGG:C09126 xref: KNApSAcK:C00002528 is_a: CHEBI:28088 ! genistein property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H20O10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZCOLJUOHXJRHDI-CMWLGVBASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "432.37750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "432.10565" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:27547 name: zeaxanthin namespace: chebi_ontology alt_id: CHEBI:10108 alt_id: CHEBI:27361 subset: 3_STAR synonym: "(3R,3'R)-beta,beta-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC] synonym: "(3R,3'R)-dihydroxy-beta,beta-carotene" RELATED [ChEBI] synonym: "all-trans-beta-carotene-3,3'-diol" RELATED [ChEBI] synonym: "all-trans-zeaxanthin" RELATED [UniProt] synonym: "anchovyxanthin" RELATED [ChEBI] synonym: "beta,beta-carotene-3,3'-diol" RELATED [ChEBI] synonym: "Zeaxanthin" EXACT [KEGG_COMPOUND] xref: Beilstein:2068416 {source="Beilstein"} xref: CAS:144-68-3 {source="ChemIDplus"} xref: CAS:144-68-3 {source="KEGG COMPOUND"} xref: KEGG:C06098 xref: KNApSAcK:C00000931 xref: LIPID_MAPS_instance:LMPR01070261 {source="LIPID MAPS"} xref: MetaCyc:CPD1F-130 xref: Wikipedia:Zeaxanthin is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JKQXZKUSFCKOGQ-QAYBQHTQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "568.87144" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "568.42803" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" xsd:string [Term] id: CHEBI:27552 name: 4'-methoxy-5,7-dihydroxyflavanone namespace: chebi_ontology alt_id: CHEBI:1733 alt_id: CHEBI:20258 def: "A dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 4' (the 2S stereoisomer)." [] subset: 3_STAR synonym: "(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-naringenin 4'-methyl ether" RELATED [UniProt] synonym: "(S)-2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "4'-Methylnaringenin" RELATED [KEGG_COMPOUND] synonym: "Isosakuranetin" RELATED [KEGG_COMPOUND] synonym: "isosakuranetin" RELATED [] synonym: "naringenin 4'-methyl ether" RELATED [ChEBI] xref: CAS:480-43-3 {source="ChemIDplus"} xref: CAS:480-43-3 {source="KEGG COMPOUND"} xref: KEGG:C05334 xref: KNApSAcK:C00000973 xref: LIPID_MAPS_instance:LMPK12140355 {source="LIPID MAPS"} xref: PMID:17401997 {source="Europe PMC"} xref: PMID:17880032 {source="Europe PMC"} xref: PMID:21384439 {source="Europe PMC"} xref: PMID:21864313 {source="Europe PMC"} xref: Reaxys:91627 {source="Reaxys"} xref: Wikipedia:Isosakuranetin is_a: CHEBI:5070 ! flavanone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H14O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HMUJXQRRKBLVOO-AWEZNQCLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "286.27940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.08412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1" xsd:string [Term] id: CHEBI:27566 name: 6-prenylnaringenin namespace: chebi_ontology alt_id: CHEBI:20756 alt_id: CHEBI:2234 def: "A trihydroxyflavanone having a structure of naringenin prenylated at C-6." [] subset: 3_STAR synonym: "(2S)-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "sophoraflavanone B" RELATED [ChEBI] xref: CAS:68236-13-5 {source="ChemIDplus"} xref: KNApSAcK:C00000997 xref: PMID:30031654 {source="Europe PMC"} xref: Reaxys:6233280 {source="Reaxys"} is_a: CHEBI:5070 ! flavanone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H20O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/t17-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YHWNASRGLKJRJJ-KRWDZBQOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "340.36980" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "340.13107" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1" xsd:string [Term] id: CHEBI:27570 name: histidine namespace: chebi_ontology alt_id: CHEBI:24598 alt_id: CHEBI:43118 alt_id: CHEBI:5733 def: "An alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3." [] subset: 3_STAR synonym: "2-amino-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-Amino-1H-imidazole-4-propionic acid" RELATED [KEGG_COMPOUND] synonym: "DL-Histidine" RELATED [KEGG_COMPOUND] synonym: "Histidin" RELATED [ChEBI] synonym: "histidina" RELATED [ChEBI] synonym: "Histidine" EXACT [KEGG_COMPOUND] synonym: "histidine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:84087 {source="Beilstein"} xref: CAS:4998-57-6 {source="ChemIDplus"} xref: Gmelin:3656 {source="Gmelin"} xref: KEGG:C00768 xref: KNApSAcK:C00001363 xref: PMID:17190852 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:29286160 {source="Europe PMC"} xref: Reaxys:84087 {source="Reaxys"} xref: Wikipedia:Histidine is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H9N3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HNDVDQJCIGZPNO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "155.15468" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "155.06948" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(Cc1c[nH]cn1)C(O)=O" xsd:string [Term] id: CHEBI:27587 name: garbanzol namespace: chebi_ontology alt_id: CHEBI:24200 alt_id: CHEBI:5275 def: "A member of the class of dihydroflavonols that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4'." [] subset: 3_STAR synonym: "(2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "3,7,4'-Trihydroxyflavanone" RELATED [KEGG_COMPOUND] synonym: "Garbanzol" EXACT [KEGG_COMPOUND] synonym: "garbanzol" RELATED [] xref: CAS:1226-22-8 {source="KEGG COMPOUND"} xref: KEGG:C09751 xref: KNApSAcK:C00000964 xref: PMID:14698512 {source="Europe PMC"} xref: Reaxys:11287140 {source="Reaxys"} xref: Wikipedia:Garbanzol is_a: CHEBI:24697 ! hydroxyflavanone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VRTGGIJPIYOHGT-LSDHHAIUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "272.25280" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "272.06847" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(O)cc1" xsd:string [Term] id: CHEBI:27589 name: procyanidin B4 namespace: chebi_ontology alt_id: CHEBI:26268 alt_id: CHEBI:8447 def: "A proanthocyanidin obtained by the condensation of (-)-epicatechin and (+)-catechin units." [] subset: 3_STAR synonym: "(2R,2'R,3S,3'R,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol" EXACT IUPAC_NAME [IUPAC] synonym: "catechin-(4alpha->8)-epicatechin" RELATED [ChEBI] synonym: "Procyanidin B4" EXACT [KEGG_COMPOUND] xref: CAS:29106-51-2 {source="ChemIDplus"} xref: CAS:29106-51-2 {source="KEGG COMPOUND"} xref: HMDB:HMDB0013690 xref: KEGG:C10238 xref: KNApSAcK:C00002935 xref: LIPID_MAPS_instance:LMPK12030004 {source="LIPID MAPS"} xref: Patent:US2010047372 xref: Patent:WO2010021935 xref: PMID:17638329 {source="Europe PMC"} xref: PMID:17851427 {source="Europe PMC"} xref: PMID:22253995 {source="Europe PMC"} xref: PMID:22320845 {source="Europe PMC"} xref: Reaxys:3647174 {source="Reaxys"} xref: Wikipedia:Procyanidin_B4 is_a: CHEBI:166895 ! procyanidin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H26O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XFZJEEAOWLFHDH-VUGKQVTMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "578.52020" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "578.14243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:27632 name: acetophenone namespace: chebi_ontology alt_id: CHEBI:22186 alt_id: CHEBI:2403 alt_id: CHEBI:40490 def: "A methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group." [] subset: 3_STAR synonym: "1-phenylethan-1-one" EXACT IUPAC_NAME [IUPAC] synonym: "1-Phenylethanone" RELATED [KEGG_COMPOUND] synonym: "1-phenylethanone" RELATED [ChEBI] synonym: "Acetophenone" EXACT [KEGG_COMPOUND] synonym: "acetophenone" EXACT [UniProt] synonym: "Acetylbenzene" RELATED [KEGG_COMPOUND] synonym: "benzoyl methide" RELATED [ChemIDplus] synonym: "Methyl phenyl ketone" RELATED [KEGG_COMPOUND] synonym: "Phenyl methyl ketone" RELATED [KEGG_COMPOUND] xref: CAS:98-86-2 {source="ChemIDplus"} xref: CAS:98-86-2 {source="NIST Chemistry WebBook"} xref: CAS:98-86-2 {source="KEGG COMPOUND"} xref: DrugBank:DB04619 xref: HMDB:HMDB0033910 xref: KEGG:C07113 xref: KNApSAcK:C00002685 xref: PMID:10397882 {source="Europe PMC"} xref: PMID:24634568 {source="Europe PMC"} xref: UM-BBD_compID:c0117 {source="UM-BBD"} xref: Wikipedia:Acetophenone is_a: CHEBI:51867 ! methyl ketone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KWOLFJPFCHCOCG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.14852" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.05751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)c1ccccc1" xsd:string [Term] id: CHEBI:27679 name: betagarin namespace: chebi_ontology alt_id: CHEBI:22857 alt_id: CHEBI:3072 def: "An extended flavonoid that is 6,7-methylenedioxyflavanone substituted by methoxy groups at positions 5 and 2' respectively." [] subset: 3_STAR synonym: "(6S)-9-methoxy-6-(2-methoxyphenyl)-6,7-dihydro-8H-[1,3]dioxolo[4,5-g]chromen-8-one" EXACT IUPAC_NAME [IUPAC] synonym: "5,2'-Dimethoxy-6,7-methylenedioxyflavanone" RELATED [KEGG_COMPOUND] synonym: "Betagarin" EXACT [KEGG_COMPOUND] synonym: "betagarin" RELATED [] xref: CAS:60132-69-6 {source="KEGG COMPOUND"} xref: HMDB:HMDB0030727 xref: KEGG:C09479 xref: KNApSAcK:C00000942 xref: LIPID_MAPS_instance:LMPK12140599 {source="LIPID MAPS"} is_a: CHEBI:5070 ! flavanone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H16O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H16O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3/t13-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IHPVFYLOGNNZLA-ZDUSSCGKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "328.31600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "328.09469" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccccc1[C@@H]1CC(=O)c2c(O1)cc1OCOc1c2OC" xsd:string [Term] id: CHEBI:27680 name: galactomannan namespace: chebi_ontology alt_id: CHEBI:24146 alt_id: CHEBI:5255 def: "A heteroglycan consisting of a mannan backbone with galactose side groups." [] subset: 3_STAR xref: PMID:1375195 {source="Europe PMC"} xref: PMID:2426444 {source="Europe PMC"} is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:27693 name: sitosterol namespace: chebi_ontology alt_id: CHEBI:26692 alt_id: CHEBI:9170 def: "A member of the class of phytosterols that is stigmast-5-ene substituted by a beta-hydroxy group at position 3." [] subset: 3_STAR synonym: "(-)-beta-Sitosterol" RELATED [ChemIDplus] synonym: "(24R)-Ethylcholest-5-en-3beta-ol" RELATED [ChemIDplus] synonym: "(24R)-Stigmast-5-en-3beta-ol" RELATED [ChemIDplus] synonym: "(3beta)-Stigmast-5-en-3-ol" RELATED [ChemIDplus] synonym: "22,23-Dihydrostigmasterol" RELATED [ChemIDplus] synonym: "24alpha-Ethylcholesterol" RELATED [ChemIDplus] synonym: "alpha-Dihydrofucosterol" RELATED [ChemIDplus] synonym: "Azuprostat" RELATED [ChemIDplus] synonym: "beta-Sitosterin" RELATED [ChemIDplus] synonym: "beta-Sitosterol" RELATED [KEGG_COMPOUND] synonym: "Cupreol" RELATED [ChemIDplus] synonym: "Nimbosterol" RELATED [ChemIDplus] synonym: "Sitosterol" EXACT [KEGG_COMPOUND] synonym: "sitosterol" EXACT [UniProt] synonym: "stigmast-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC] synonym: "Triastonal" RELATED [ChemIDplus] xref: Beilstein:1916156 {source="Beilstein"} xref: CAS:83-46-5 {source="ChemIDplus"} xref: CAS:83-46-5 {source="NIST Chemistry WebBook"} xref: Drug_Central:2451 {source="DrugCentral"} xref: KEGG:C01753 xref: KEGG:D08518 xref: KNApSAcK:C00003672 xref: KNApSAcK:C00023770 xref: LIPID_MAPS_instance:LMST01040129 {source="LIPID MAPS"} xref: PMID:20525330 {source="Europe PMC"} xref: PMID:23199991 {source="Europe PMC"} xref: PMID:23215694 {source="Europe PMC"} xref: PMID:23250922 {source="Europe PMC"} xref: PMID:23266618 {source="Europe PMC"} xref: PMID:23516045 {source="Europe PMC"} xref: PMID:23624268 {source="Europe PMC"} is_a: CHEBI:26125 ! phytosterols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H50O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KZJWDPNRJALLNS-VJSFXXLFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "414.70670" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "414.38617" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C" xsd:string [Term] id: CHEBI:27732 name: caffeine namespace: chebi_ontology alt_id: CHEBI:22982 alt_id: CHEBI:3295 alt_id: CHEBI:41472 def: "A trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee." [] subset: 3_STAR synonym: "1,3,7-trimethyl-2,6-dioxopurine" RELATED [ChemIDplus] synonym: "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC] synonym: "1,3,7-trimethylpurine-2,6-dione" RELATED [IUPHAR] synonym: "1,3,7-Trimethylxanthine" RELATED [KEGG_COMPOUND] synonym: "1,3,7-trimethylxanthine" RELATED [NIST_Chemistry_WebBook] synonym: "1-methyltheobromine" RELATED [ChemIDplus] synonym: "3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion" RELATED [NIST_Chemistry_WebBook] synonym: "7-methyltheophylline" RELATED [NIST_Chemistry_WebBook] synonym: "anhydrous caffeine" RELATED [KEGG_DRUG] synonym: "cafeina" RELATED [ChemIDplus] synonym: "cafeine" RELATED [ChEBI] synonym: "CAFFEINE" EXACT [PDBeChem] synonym: "Caffeine" EXACT [KEGG_COMPOUND] synonym: "caffeine" EXACT [UniProt] synonym: "Coffein" RELATED [ChemIDplus] synonym: "guaranine" RELATED [IUPHAR] synonym: "Koffein" RELATED [ChemIDplus] synonym: "mateina" RELATED [ChemIDplus] synonym: "methyltheobromine" RELATED [IUPHAR] synonym: "teina" RELATED [ChEBI] synonym: "Thein" RELATED [ChemIDplus] synonym: "theine" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:17705 {source="Beilstein"} xref: CAS:58-08-2 {source="NIST Chemistry WebBook"} xref: CAS:58-08-2 {source="ChemIDplus"} xref: CAS:58-08-2 {source="KEGG COMPOUND"} xref: Drug_Central:463 {source="DrugCentral"} xref: DrugBank:DB00201 xref: Gmelin:103040 {source="Gmelin"} xref: HMDB:HMDB0001847 xref: KEGG:C07481 xref: KEGG:D00528 xref: KNApSAcK:C00001492 xref: LINCS:LSM-2026 xref: MetaCyc:1-3-7-TRIMETHYLXANTHINE xref: PDBeChem:CFF xref: PMID:10510174 {source="Europe PMC"} xref: PMID:10796597 {source="Europe PMC"} xref: PMID:10803761 {source="Europe PMC"} xref: PMID:10822912 {source="Europe PMC"} xref: PMID:10884512 {source="Europe PMC"} xref: PMID:10924888 {source="Europe PMC"} xref: PMID:10983026 {source="Europe PMC"} xref: PMID:11014293 {source="Europe PMC"} xref: PMID:11022879 {source="Europe PMC"} xref: PMID:11209966 {source="Europe PMC"} xref: PMID:11312039 {source="Europe PMC"} xref: PMID:11410911 {source="Europe PMC"} xref: PMID:11431501 {source="Europe PMC"} xref: PMID:11815511 {source="Europe PMC"} xref: PMID:11949272 {source="Europe PMC"} xref: PMID:12397877 {source="Europe PMC"} xref: PMID:12457274 {source="Europe PMC"} xref: PMID:12574990 {source="Europe PMC"} xref: PMID:12915014 {source="Europe PMC"} xref: PMID:12943586 {source="Europe PMC"} xref: PMID:14521986 {source="Europe PMC"} xref: PMID:14607010 {source="Europe PMC"} xref: PMID:15257305 {source="Europe PMC"} xref: PMID:15280431 {source="Europe PMC"} xref: PMID:15681408 {source="Europe PMC"} xref: PMID:15718055 {source="Europe PMC"} xref: PMID:15840517 {source="Europe PMC"} xref: PMID:16143823 {source="Europe PMC"} xref: PMID:16391865 {source="Europe PMC"} xref: PMID:16528931 {source="Europe PMC"} xref: PMID:16644114 {source="Europe PMC"} xref: PMID:16709440 {source="Europe PMC"} xref: PMID:16805851 {source="Europe PMC"} xref: PMID:16856769 {source="Europe PMC"} xref: PMID:17132260 {source="Europe PMC"} xref: PMID:17387608 {source="Europe PMC"} xref: PMID:17508167 {source="Europe PMC"} xref: PMID:17724925 {source="Europe PMC"} xref: PMID:17932622 {source="Europe PMC"} xref: PMID:17957400 {source="Europe PMC"} xref: PMID:18068204 {source="Europe PMC"} xref: PMID:18258404 {source="Europe PMC"} xref: PMID:18421070 {source="Europe PMC"} xref: PMID:18513215 {source="Europe PMC"} xref: PMID:18625110 {source="Europe PMC"} xref: PMID:18647558 {source="Europe PMC"} xref: PMID:19007524 {source="Europe PMC"} xref: PMID:19047957 {source="Europe PMC"} xref: PMID:19084078 {source="Europe PMC"} xref: PMID:19088793 {source="Europe PMC"} xref: PMID:19418355 {source="Europe PMC"} xref: PMID:19879252 {source="Europe PMC"} xref: PMID:20164568 {source="Europe PMC"} xref: PMID:20470411 {source="Europe PMC"} xref: PMID:22114686 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:23551936 {source="Europe PMC"} xref: PMID:24039592 {source="Europe PMC"} xref: PMID:7441110 {source="Europe PMC"} xref: PMID:7689104 {source="Europe PMC"} xref: PMID:8332255 {source="Europe PMC"} xref: PMID:8347173 {source="Europe PMC"} xref: PMID:8679661 {source="Europe PMC"} xref: PMID:9063686 {source="Europe PMC"} xref: PMID:9067318 {source="Europe PMC"} xref: PMID:9132918 {source="Europe PMC"} xref: PMID:9218278 {source="Europe PMC"} xref: Reaxys:17705 {source="Reaxys"} xref: Wikipedia:Caffeine is_a: CHEBI:22315 ! alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H10N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RYYVLZVUVIJVGH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "194.19076" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "194.08038" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cn1cnc2n(C)c(=O)n(C)c(=O)c12" xsd:string [Term] id: CHEBI:27774 name: lubimin namespace: chebi_ontology alt_id: CHEBI:25077 alt_id: CHEBI:6551 def: "A vetispirane sesquiterpenoid that consists of (2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane bearing a formyl substituent at position 6." [] subset: 3_STAR synonym: "(2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde" EXACT IUPAC_NAME [IUPAC] synonym: "(2R,5S,6S,8S,10R)-8-hydroxy-2-isopropenyl-10-methylspiro[4.5]decane-6-carbaldehyde" RELATED [IUPAC] synonym: "Lubimin" EXACT [KEGG_COMPOUND] synonym: "lubimin" RELATED [] xref: CAS:35951-50-9 {source="KEGG COMPOUND"} xref: CAS:35951-50-9 {source="ChemIDplus"} xref: KEGG:C09700 xref: KNApSAcK:C00003163 xref: Reaxys:2454654 {source="Reaxys"} is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H24O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CEVNHRPKRNTGKO-ZSAUSMIDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "236.34990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "236.17763" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1C[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C" xsd:string [Term] id: CHEBI:27781 name: myristoleic acid namespace: chebi_ontology alt_id: CHEBI:25454 alt_id: CHEBI:7058 def: "A tetradecenoic acid in which the double bond is at the 9-10 position and has Z configuration. Myristoleic acid has been isolated from Serenoa repens and has cytotoxic and apoptosis-inducing effects." [] subset: 3_STAR synonym: "(9Z)-tetradec-9-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(9Z)-Tetradecenoic acid" RELATED [KEGG_COMPOUND] synonym: "(Z)-Tetradec-9-enoic acid" RELATED [KEGG_COMPOUND] synonym: "9-Tetradecenoic acid" RELATED [KEGG_COMPOUND] synonym: "9Z-tetradecenoic acid" RELATED [ChEBI] synonym: "cis-9-tetradecenoic acid" RELATED [ChEBI] synonym: "cis-Delta(9)-tetradecenoic acid" RELATED [ChEBI] synonym: "cis-tetradec-9-enoic acid" RELATED [ChEBI] synonym: "Myristoleic acid" EXACT [KEGG_COMPOUND] xref: Beilstein:1724311 {source="Beilstein"} xref: CAS:544-64-9 {source="ChemIDplus"} xref: CAS:544-64-9 {source="KEGG COMPOUND"} xref: HMDB:HMDB0002000 xref: KEGG:C08322 xref: KNApSAcK:C00001229 xref: LIPID_MAPS_instance:LMFA01030051 {source="LIPID MAPS"} xref: PMID:11304730 {source="Europe PMC"} xref: PMID:11380153 {source="Europe PMC"} xref: PMID:19761868 {source="Europe PMC"} xref: Reaxys:1724311 {source="Reaxys"} xref: Wikipedia:Myristoleic_acid is_a: CHEBI:25413 ! monounsaturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H26O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YWWVWXASSLXJHU-WAYWQWQTSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "226.35500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "226.19328" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCC\\C=C/CCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:27810 name: resorcinol namespace: chebi_ontology alt_id: CHEBI:26532 alt_id: CHEBI:45349 alt_id: CHEBI:8812 def: "A benzenediol that is benzene dihydroxylated at positions 1 and 3." [] subset: 3_STAR synonym: "1,3-Benzenediol" RELATED [KEGG_COMPOUND] synonym: "1,3-Dihydroxybenzene" RELATED [KEGG_COMPOUND] synonym: "1,3-Dihydroxybenzol" RELATED [ChEBI] synonym: "benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC] synonym: "m-Hydroquinone" RELATED [KEGG_COMPOUND] synonym: "m-hydroxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "Resorcin" RELATED [KEGG_COMPOUND] synonym: "RESORCINOL" EXACT [PDBeChem] synonym: "Resorcinol" EXACT [KEGG_COMPOUND] synonym: "resorcinol" EXACT [UniProt] synonym: "Resorzin" RELATED [ChEBI] xref: Beilstein:906905 {source="Beilstein"} xref: CAS:108-46-3 {source="KEGG COMPOUND"} xref: CAS:108-46-3 {source="NIST Chemistry WebBook"} xref: CAS:108-46-3 {source="ChemIDplus"} xref: Drug_Central:3524 {source="DrugCentral"} xref: Gmelin:26734 {source="Gmelin"} xref: HMDB:HMDB0032037 xref: KEGG:C01751 xref: KEGG:D00133 xref: KNApSAcK:C00002671 xref: MetaCyc:CPD-623 xref: PDBeChem:RCO xref: PMID:11792395 {source="Europe PMC"} xref: PMID:23352755 {source="Europe PMC"} xref: PMID:24269627 {source="Europe PMC"} xref: PMID:29079364 {source="Europe PMC"} xref: PMID:3263257 {source="Europe PMC"} xref: Reaxys:906905 {source="Reaxys"} xref: UM-BBD_compID:c0265 {source="UM-BBD"} xref: Wikipedia:Resorcinol is_a: CHEBI:33570 ! benzenediols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GHMLBKRAJCXXBS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "110.11064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "110.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cccc(O)c1" xsd:string [Term] id: CHEBI:27843 name: cyanidin cation namespace: chebi_ontology alt_id: CHEBI:23425 alt_id: CHEBI:3970 def: "An anthocyanidin cation that is flavylium substituted at positions 3, 3', 4', 5 and 7 by hydroxy groups." [] subset: 3_STAR synonym: "2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopyrylium" RELATED [ChemIDplus] synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenium" EXACT IUPAC_NAME [IUPAC] synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenylium" RELATED [IUPAC] synonym: "3,3',4',5,7-pentahydroxyflavylium" RELATED [ChEBI] synonym: "3,5,7,3',4'-Pentahydroxyflavylium" RELATED [ChemIDplus] synonym: "Cyanidin" RELATED [ChemIDplus] synonym: "Cyanidin" RELATED [KEGG_COMPOUND] synonym: "cyanidin" RELATED [] synonym: "Cyanidine" RELATED [KEGG_COMPOUND] synonym: "Cyanidol" RELATED [KEGG_COMPOUND] xref: Beilstein:1690254 {source="Beilstein"} xref: CAS:13306-05-3 {source="ChemIDplus"} xref: KEGG:C05905 xref: KNApSAcK:C00006614 xref: LIPID_MAPS_instance:LMPK12010002 {source="LIPID MAPS"} xref: MetaCyc:CPD-591 xref: PMID:23123597 {source="Europe PMC"} xref: PMID:23360684 {source="Europe PMC"} xref: PMID:23375153 {source="Europe PMC"} xref: PMID:23389674 {source="Europe PMC"} xref: Reaxys:1690254 {source="Reaxys"} xref: Wikipedia:Cyanidin is_a: CHEBI:47916 ! flavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H11O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VEVZSMAEJFVWIL-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "287.24420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "287.05501" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc(O)c2cc(O)c([o+]c2c1)-c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:27867 name: antheraxanthin namespace: chebi_ontology alt_id: CHEBI:22566 alt_id: CHEBI:2749 def: "An epoxycarotenol that is beta-carotene-3,3'-diol in which one of the one of the endocyclic double bonds has been oxidised to the corresponding epoxide. It is a neutral yellow plant pigment found in Euglenophyta." [] subset: 3_STAR synonym: "(3R,3'S,5'R,6'S)-5',6'-dihydro-5',6'-epoxy-beta,beta-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC] synonym: "5,6-epoxy-5,6-dihydro-beta,beta-carotene-3,3'-diol" RELATED [ChEBI] synonym: "all-trans-antheraxanthin" RELATED [UniProt] synonym: "Antheraxanthin" EXACT [KEGG_COMPOUND] synonym: "antheraxanthin" RELATED [] xref: Beilstein:101042 {source="Beilstein"} xref: CAS:640-03-9 {source="KEGG COMPOUND"} xref: CAS:640-03-9 {source="ChemIDplus"} xref: HMDB:HMDB0035831 xref: KEGG:C08579 xref: KNApSAcK:C00003760 xref: LIPID_MAPS_instance:LMPR01070262 {source="LIPID MAPS"} xref: MetaCyc:CPD1F-131 xref: PMID:18942838 {source="Europe PMC"} xref: PMID:23820691 {source="Europe PMC"} xref: PMID:24039824 {source="Europe PMC"} xref: PMID:24334196 {source="Europe PMC"} xref: Reaxys:101042 {source="Reaxys"} is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OFNSUWBAQRCHAV-OYQUVCAXSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "584.87084" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "584.42295" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" xsd:string [Term] id: CHEBI:27881 name: resveratrol namespace: chebi_ontology alt_id: CHEBI:11685 alt_id: CHEBI:1366 alt_id: CHEBI:19867 def: "A stilbenol that is stilbene in which the phenyl groups are substituted at positions 3, 5, and 4' by hydroxy groups." [] subset: 3_STAR synonym: "3,4',5-Trihydroxystilbene" RELATED [KEGG_COMPOUND] synonym: "5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC] synonym: "Resveratrol" EXACT [KEGG_COMPOUND] synonym: "resveratrol" RELATED [] xref: Beilstein:1912433 {source="Beilstein"} xref: CAS:501-36-0 {source="KEGG COMPOUND"} xref: DrugBank:DB02709 xref: KEGG:C03582 xref: LINCS:LSM-2557 xref: PMID:12939617 {source="Europe PMC"} xref: PMID:16461283 {source="Europe PMC"} is_a: CHEBI:26776 ! stilbenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H12O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LUKBXSAWLPMMSZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "228.24328" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "228.07864" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=C([H])c1cc(O)cc(O)c1)c1ccc(O)cc1" xsd:string [Term] id: CHEBI:27897 name: tryptophan namespace: chebi_ontology alt_id: CHEBI:27163 alt_id: CHEBI:9769 def: "An alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3." [] subset: 3_STAR synonym: "2-amino-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC] synonym: "alpha-Amino-beta-(3-indolyl)-propionic acid" RELATED [KEGG_COMPOUND] synonym: "alpha-amino-beta-3-indolepropionic acid" RELATED [ChEBI] synonym: "beta-3-indolylalanine" RELATED [ChEBI] synonym: "Htrp" RELATED [IUPAC] synonym: "triptofano" RELATED [ChEBI] synonym: "Trp" RELATED [ChEBI] synonym: "Tryptophan" EXACT [KEGG_COMPOUND] synonym: "tryptophan" EXACT IUPAC_NAME [IUPAC] synonym: "tryptophane" RELATED [ChEBI] synonym: "W" RELATED [ChEBI] xref: Beilstein:86196 {source="Beilstein"} xref: CAS:54-12-6 {source="KEGG COMPOUND"} xref: CAS:54-12-6 {source="ChemIDplus"} xref: CAS:54-12-6 {source="NIST Chemistry WebBook"} xref: Gmelin:4532 {source="Gmelin"} xref: KEGG:C00806 xref: KNApSAcK:C00001396 xref: LINCS:LSM-36836 xref: PMID:17439666 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: Reaxys:86196 {source="Reaxys"} xref: Wikipedia:Tryptophan is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H12N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QIVBCDIJIAJPQS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "204.22526" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "204.08988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(Cc1c[nH]c2ccccc12)C(O)=O" xsd:string [Term] id: CHEBI:27945 name: isoflavanone namespace: chebi_ontology alt_id: CHEBI:24890 alt_id: CHEBI:6012 def: "Isoflavone in which the double bond between positions 2 and 3 has been reduced to a single bond." [] subset: 3_STAR synonym: "2,3-dihydro-3-phenyl-4H-1-benzopyran-4-one" RELATED [ChEBI] synonym: "3-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "3-phenylchroman-4-one" RELATED [ChEBI] synonym: "Isoflavanone" EXACT [KEGG_COMPOUND] xref: Beilstein:1621056 {source="Beilstein"} xref: CAS:4737-27-3 {source="ChemIDplus"} xref: KEGG:C01927 is_a: CHEBI:72572 ! isoflavans property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-9,13H,10H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RTRZOHKLISMNRD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "224.25460" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "224.08373" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1C(COc2ccccc12)c1ccccc1" xsd:string [Term] id: CHEBI:27949 name: (E)-sinapaldehyde namespace: chebi_ontology alt_id: CHEBI:26684 alt_id: CHEBI:9153 def: "A member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5." [] subset: 3_STAR synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylaldehyde" RELATED [ChEBI] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal" RELATED [ChemIDplus] synonym: "(E)-sinapaldehyde" EXACT [UniProt] synonym: "(E)-sinapoyl aldehyde" RELATED [ChEBI] synonym: "Sinapaldehyde" RELATED [KEGG_COMPOUND] synonym: "Sinapoyl aldehyde" RELATED [KEGG_COMPOUND] synonym: "sinapyl aldehyde" RELATED [ChemIDplus] xref: Beilstein:2215799 {source="Beilstein"} xref: CAS:4206-58-0 {source="KEGG COMPOUND"} xref: CAS:4206-58-0 {source="ChemIDplus"} xref: KEGG:C05610 xref: KNApSAcK:C00002775 xref: MetaCyc:SINAPALDEHYDE xref: PMID:21080014 {source="Europe PMC"} xref: PMID:22034160 {source="Europe PMC"} xref: PMID:22466741 {source="Europe PMC"} xref: PMID:23561163 {source="Europe PMC"} xref: PMID:28878036 {source="Europe PMC"} xref: Reaxys:2215799 {source="Reaxys"} xref: Wikipedia:Sinapaldehyde is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H12O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CDICDSOGTRCHMG-ONEGZZNKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "208.21058" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "208.07356" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)\\C=C\\c1cc(OC)c(O)c(OC)c1" xsd:string [Term] id: CHEBI:27956 name: L-dehydroascorbic acid namespace: chebi_ontology alt_id: CHEBI:21279 alt_id: CHEBI:21280 alt_id: CHEBI:6210 def: "Dehydroascorbic acid having the L-configuration." [] subset: 3_STAR synonym: "(5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione" EXACT IUPAC_NAME [IUPAC] synonym: "dehydro-L-ascorbic acid" RELATED [ChemIDplus] synonym: "Dehydroascorbic acid" RELATED [KEGG_COMPOUND] synonym: "dehydroascorbic acid" RELATED [ChemIDplus] synonym: "DHAA" RELATED [ChemIDplus] synonym: "L-Dehydroascorbate" RELATED [KEGG_COMPOUND] synonym: "L-Dehydroascorbic acid" EXACT [KEGG_COMPOUND] synonym: "L-threo-2,3-hexodiulosonic acid, gamma-lactone" RELATED [ChemIDplus] synonym: "L-threo-hexo-2,3-diulosono-1,4-lactone" RELATED [ChemIDplus] synonym: "oxidized ascorbic acid" RELATED [ChemIDplus] synonym: "oxidized vitamin C" RELATED [ChemIDplus] xref: Beilstein:84277 {source="Beilstein"} xref: CAS:490-83-5 {source="ChemIDplus"} xref: CAS:490-83-5 {source="KEGG COMPOUND"} xref: Gmelin:51038 {source="Gmelin"} xref: KEGG:C05422 xref: KNApSAcK:C00007380 xref: PMID:15013385 {source="Europe PMC"} xref: PMID:18813862 {source="Europe PMC"} xref: PMID:23543734 {source="Europe PMC"} xref: PMID:9506998 {source="Europe PMC"} xref: Reaxys:84277 {source="Reaxys"} is_a: CHEBI:22652 ! ascorbic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SBJKKFFYIZUCET-JLAZNSOCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "174.10824" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "174.01644" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO" xsd:string [Term] id: CHEBI:27961 name: 1,8-cineole namespace: chebi_ontology alt_id: CHEBI:18956 alt_id: CHEBI:23242 alt_id: CHEBI:35814 alt_id: CHEBI:41535 alt_id: CHEBI:561 subset: 3_STAR synonym: "1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE" RELATED [PDBeChem] synonym: "1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane" EXACT IUPAC_NAME [IUPAC] synonym: "1,8-Cineol" RELATED [KEGG_COMPOUND] synonym: "1,8-Cineole" EXACT [KEGG_COMPOUND] synonym: "1,8-cineole" EXACT [UniProt] synonym: "1,8-cineole" EXACT [IUBMB] synonym: "1,8-cineole" RELATED [] synonym: "1,8-epoxy-p-menthane" RELATED [ChemIDplus] synonym: "1,8-oxido-p-menthane" RELATED [NIST_Chemistry_WebBook] synonym: "cajeputol" RELATED [ChemIDplus] synonym: "cineole" RELATED [ChemIDplus] synonym: "eucalyptol" RELATED [ChemIDplus] synonym: "Zineol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:105109 {source="Beilstein"} xref: Beilstein:5239941 {source="Beilstein"} xref: CAS:470-82-6 {source="ChemIDplus"} xref: CAS:470-82-6 {source="KEGG COMPOUND"} xref: DrugBank:DB03852 xref: Gmelin:131076 {source="Gmelin"} xref: KEGG:C09844 xref: KEGG:D04115 xref: KNApSAcK:C00000136 xref: PDBeChem:CNL xref: Wikipedia:Eucalyptol is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H18O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WEEGYLXZBRQIMU-WAAGHKOSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.24932" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.13577" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@]12CC[C@@H](CC1)C(C)(C)O2" xsd:string [Term] id: CHEBI:27994 name: luteolin 7-O-beta-D-glucoside namespace: chebi_ontology alt_id: CHEBI:12251 alt_id: CHEBI:20779 alt_id: CHEBI:25089 alt_id: CHEBI:29061 alt_id: CHEBI:6582 def: "A glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" RELATED [ChEBI] synonym: "2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one" RELATED [ChEBI] synonym: "7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "7-Glucoluteolin" RELATED [ChemIDplus] synonym: "7-Glucosylluteolin" RELATED [ChemIDplus] synonym: "7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone" RELATED [KEGG_COMPOUND] synonym: "Cinaroside" RELATED [ChemIDplus] synonym: "Cynaroside" RELATED [ChemIDplus] synonym: "Luteolin 7-glucoside" RELATED [ChemIDplus] synonym: "Luteolin 7-monoglucoside" RELATED [ChemIDplus] synonym: "Luteolin 7-O-beta-D-glucoside" EXACT [KEGG_COMPOUND] synonym: "luteolin 7-O-beta-D-glucoside" RELATED [] synonym: "Luteolin 7-O-glucopyranoside" RELATED [ChemIDplus] synonym: "Luteolin 7-O-glucoside" RELATED [KEGG_COMPOUND] synonym: "Luteolin-7-glucoside" RELATED [ChemIDplus] synonym: "Luteoloside" RELATED [ChemIDplus] xref: CAS:5373-11-5 {source="ChemIDplus"} xref: CAS:5373-11-5 {source="KEGG COMPOUND"} xref: HMDB:HMDB0035588 xref: KEGG:C03951 xref: KNApSAcK:C00004266 xref: LIPID_MAPS_instance:LMPK12110642 {source="LIPID MAPS"} xref: MetaCyc:LUTEOLIN-7-O-BETA-D-GLUCOSIDE xref: Patent:CN101474196 xref: Patent:US2011207684 xref: PMID:20127879 {source="Europe PMC"} xref: PMID:22741463 {source="Europe PMC"} xref: PMID:23019878 {source="Europe PMC"} xref: PMID:7875536 {source="Europe PMC"} xref: Reaxys:66982 {source="Reaxys"} xref: Wikipedia:Cynaroside is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H20O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PEFNSGRTCBGNAN-QNDFHXLGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "448.37690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "448.10056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:27997 name: elaidic acid namespace: chebi_ontology alt_id: CHEBI:10546 alt_id: CHEBI:23903 alt_id: CHEBI:42209 def: "A 9-octadecenoic acid and the trans-isomer of oleic acid." [] subset: 3_STAR synonym: "(9E)-octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(9E)-Octadecenoic acid" RELATED [KEGG_COMPOUND] synonym: "(E)-Oleic acid" RELATED [KEGG_COMPOUND] synonym: "9-OCTADECENOIC ACID" RELATED [PDBeChem] synonym: "9-Octadecenoic acid, (E)-" RELATED [KEGG_COMPOUND] synonym: "9-trans-Octadecenoic acid" RELATED [KEGG_COMPOUND] synonym: "Acide elaidique" RELATED [KEGG_COMPOUND] synonym: "D9-trans-Octadecenoic acid" RELATED [KEGG_COMPOUND] synonym: "Elaidic acid" EXACT [KEGG_COMPOUND] synonym: "Elaidinsaeure" RELATED [ChEBI] synonym: "Elaidinsaure" RELATED [KEGG_COMPOUND] synonym: "trans-9-Octadecenoic acid" RELATED [KEGG_COMPOUND] synonym: "trans-D9-Octadecenoic acid" RELATED [KEGG_COMPOUND] synonym: "trans-Delta(9)-octadecenoic acid" RELATED [ChemIDplus] synonym: "trans-Elaidic acid" RELATED [KEGG_COMPOUND] synonym: "trans-Oleic acid" RELATED [KEGG_COMPOUND] xref: Beilstein:1726543 {source="Beilstein"} xref: CAS:112-79-8 {source="KEGG COMPOUND"} xref: CAS:112-79-8 {source="ChemIDplus"} xref: CAS:112-79-8 {source="NIST Chemistry WebBook"} xref: Gmelin:171874 {source="Gmelin"} xref: HMDB:HMDB0000573 xref: KEGG:C01712 xref: LIPID_MAPS_instance:LMFA01030073 {source="LIPID MAPS"} xref: PDBeChem:ELA xref: PMID:10342226 {source="Europe PMC"} xref: PMID:23601386 {source="Europe PMC"} xref: PMID:24800387 {source="Europe PMC"} xref: PMID:8018112 {source="Europe PMC"} xref: PMID:881948 {source="Europe PMC"} xref: Reaxys:1726543 {source="Reaxys"} xref: Wikipedia:Elaidic_acid is_a: CHEBI:25413 ! monounsaturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H34O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZQPPMHVWECSIRJ-MDZDMXLPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "282.46140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "282.25588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC\\C=C\\CCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:28017 name: starch namespace: chebi_ontology alt_id: CHEBI:26750 alt_id: CHEBI:26751 alt_id: CHEBI:9251 def: "The most important reserve polysaccharide found in plants. It is a glucan consisting of amylose and amylopectin." [] subset: 3_STAR synonym: "amidon" RELATED [ChEBI] synonym: "amylum" RELATED [ChEBI] synonym: "Staerke" RELATED [ChEBI] synonym: "Starch" EXACT [KEGG_COMPOUND] xref: CAS:9005-25-8 {source="ChemIDplus"} xref: CAS:9005-25-8 {source="KEGG COMPOUND"} xref: KEGG:C00369 xref: KEGG:D06507 xref: KEGG:G10545 xref: Wikipedia:Starch is_a: CDNO:0000003 ! available carbohydrate is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:28044 name: phenylalanine namespace: chebi_ontology alt_id: CHEBI:25984 alt_id: CHEBI:8089 def: "An aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group." [] subset: 3_STAR synonym: "2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-Amino-beta-phenylpropionic acid" RELATED [KEGG_COMPOUND] synonym: "DL-Phenylalanine" RELATED [KEGG_COMPOUND] synonym: "F" RELATED [ChEBI] synonym: "fenilalanina" RELATED [ChEBI] synonym: "PHE" RELATED [ChEBI] synonym: "Phenylalanin" RELATED [ChEBI] synonym: "Phenylalanine" EXACT [KEGG_COMPOUND] synonym: "phenylalanine" EXACT [ChEBI] synonym: "phenylalanine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1910407 {source="Beilstein"} xref: CAS:150-30-1 {source="ChemIDplus"} xref: CAS:150-30-1 {source="NIST Chemistry WebBook"} xref: Gmelin:50836 {source="Gmelin"} xref: KEGG:C02057 xref: PMID:17439666 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: Reaxys:1910407 {source="Reaxys"} xref: Wikipedia:Phenylalanine is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H11NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "COLNVLDHVKWLRT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "165.18918" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(Cc1ccccc1)C(O)=O" xsd:string [Term] id: CHEBI:28057 name: amylopectin namespace: chebi_ontology alt_id: CHEBI:22538 alt_id: CHEBI:2693 def: "A polydisperse highly branched polysaccharide derivative composed of chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage. The chains are joined together by alpha(1->6) glycosidic linkages. A small number of alpha(1->3) glycosidic linkages and some 6-phosphate ester groups also may occur. The branches in amylopectin typically contain 24 to 30 glucose residues." [] subset: 3_STAR synonym: "Amylopectin" EXACT [KEGG_COMPOUND] xref: CAS:9037-22-3 {source="ChemIDplus"} xref: KEGG:C00317 is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:28064 name: cyanidin 3-O-rutinoside namespace: chebi_ontology alt_id: CHEBI:23430 alt_id: CHEBI:3975 def: "A rutinoside consisting of cyanidin having the rutinosyl group at the 3-position." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Cyanidin 3-O-rhamnosylglucoside" RELATED [KEGG_COMPOUND] synonym: "Cyanidin 3-O-rutinoside" EXACT [KEGG_COMPOUND] synonym: "Cyanidin 3-rhamnoglucoside" RELATED [ChEBI] xref: Drug_Central:3975 {source="DrugCentral"} xref: KEGG:C08620 xref: KNApSAcK:C00002376 xref: Reaxys:1838004 {source="Reaxys"} xref: Wikipedia:Antirrhinin is_a: CHEBI:38697 ! anthocyanin property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H31O15" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "USNPULRDBDVJAO-FXCAAIILSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "595.52604" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "595.16575" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:28088 name: genistein namespace: chebi_ontology alt_id: CHEBI:24204 alt_id: CHEBI:42763 alt_id: CHEBI:5302 def: "A 7-hydroxyisoflavone with additional hydroxy groups at positions 5 and 4'. It is a phytoestrogenic isoflavone with antioxidant properties." [] subset: 3_STAR synonym: "4',5,7-trihydroxyisoflavone" RELATED [ChEBI] synonym: "4',5,7-trihydroxyisoflavone" RELATED [ChemIDplus] synonym: "5,7,4'-Trihydroxyisoflavone" RELATED [KEGG_COMPOUND] synonym: "5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChEBI] synonym: "5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "GENISTEIN" EXACT [PDBeChem] synonym: "Genistein" EXACT [KEGG_COMPOUND] synonym: "Prunetol" RELATED BRAND_NAME [DrugBank] synonym: "Sophoricol" RELATED BRAND_NAME [DrugBank] xref: Beilstein:263823 {source="Beilstein"} xref: CAS:446-72-0 {source="ChemIDplus"} xref: CAS:446-72-0 {source="KEGG COMPOUND"} xref: Chemspider:4444448 xref: DrugBank:DB01645 xref: FooDB:FDB011828 xref: HMDB:HMDB0003217 xref: KEGG:C06563 xref: KEGG:D11680 xref: KNApSAcK:C00002526 xref: LINCS:LSM-5549 xref: LIPID_MAPS_instance:LMPK12050218 {source="LIPID MAPS"} xref: MetaCyc:CPD-3141 xref: PDBeChem:GEN xref: PMID:10469641 {source="Europe PMC"} xref: PMID:10741415 {source="Europe PMC"} xref: PMID:10912792 {source="Europe PMC"} xref: PMID:11564287 {source="Europe PMC"} xref: PMID:12629420 {source="Europe PMC"} xref: PMID:14654166 {source="Europe PMC"} xref: PMID:15196699 {source="Europe PMC"} xref: PMID:15288519 {source="Europe PMC"} xref: PMID:15576033 {source="Europe PMC"} xref: PMID:15772566 {source="Europe PMC"} xref: PMID:15833883 {source="Europe PMC"} xref: PMID:15853412 {source="Europe PMC"} xref: PMID:16061678 {source="Europe PMC"} xref: PMID:16166295 {source="Europe PMC"} xref: PMID:17004897 {source="Europe PMC"} xref: PMID:17979711 {source="Europe PMC"} xref: PMID:18344977 {source="Europe PMC"} xref: PMID:18413741 {source="Europe PMC"} xref: PMID:18490856 {source="Europe PMC"} xref: PMID:18815740 {source="Europe PMC"} xref: PMID:19107852 {source="Europe PMC"} xref: PMID:19402570 {source="Europe PMC"} xref: PMID:20211733 {source="Europe PMC"} xref: PMID:22303062 {source="Europe PMC"} xref: PMID:24023812 {source="Europe PMC"} xref: PMID:24297371 {source="Europe PMC"} xref: PMID:24379139 {source="Europe PMC"} xref: PMID:25593647 {source="Europe PMC"} xref: PMID:26322379 {source="Europe PMC"} xref: PMID:28166217 {source="Europe PMC"} xref: PMID:28259640 {source="Europe PMC"} xref: PMID:34314575 {source="Europe PMC"} xref: Reaxys:263823 {source="Reaxys"} xref: Wikipedia:Genistein is_a: CHEBI:38755 ! hydroxyisoflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TZBJGXHYKVUXJN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "270.240" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "270.05282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O" xsd:string [Term] id: CHEBI:28093 name: borneol namespace: chebi_ontology alt_id: CHEBI:22913 alt_id: CHEBI:3150 def: "A bornane monoterpenoid that is 1,7,7-trimethylbicyclo[2.2.1]heptane substituted by a hydroxy group at position 2." [] subset: 3_STAR synonym: "1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC] synonym: "Borneo camphor" RELATED [NIST_Chemistry_WebBook] synonym: "Borneol" EXACT [KEGG_COMPOUND] synonym: "borneol" EXACT [UniProt] synonym: "borneol" RELATED [] synonym: "bornyl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "endo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" RELATED [NIST_Chemistry_WebBook] synonym: "endo-2-bornanol" RELATED [NIST_Chemistry_WebBook] synonym: "endo-2-camphanol" RELATED [NIST_Chemistry_WebBook] synonym: "endo-2-hydroxycamphane" RELATED [NIST_Chemistry_WebBook] synonym: "Sumatra camphor" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1903042 {source="Beilstein"} xref: CAS:507-70-0 {source="NIST Chemistry WebBook"} xref: CAS:507-70-0 {source="ChemIDplus"} xref: CAS:507-70-0 {source="KEGG COMPOUND"} xref: Gmelin:185292 {source="Gmelin"} xref: KEGG:C01411 xref: KNApSAcK:C00003028 is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H18O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DTGKSKDOIYIVQL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.24932" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.13577" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)C2CCC1(C)C(O)C2" xsd:string [Term] id: CHEBI:28102 name: amylose namespace: chebi_ontology alt_id: CHEBI:22539 alt_id: CHEBI:2694 def: "A glucan composed of unbranched chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage. The number of repeated glucose subunits (n) is usually in the range of 300 to 3000, but can be many thousands. One of the two components of starch (the other, 70-80%, being amylopectin). Cf. linear maltodextrin, in which the chain length is typically between 3 and 17 glucose units." [] subset: 3_STAR synonym: "(1,4-alpha-D-Glucosyl)n" RELATED [KEGG_COMPOUND] synonym: "(1,4-alpha-D-Glucosyl)n+1" RELATED [KEGG_COMPOUND] synonym: "(1,4-alpha-D-Glucosyl)n-1" RELATED [KEGG_COMPOUND] synonym: "(1->4)-alpha-D-glucopyranan" EXACT IUPAC_NAME [IUPAC] synonym: "1,4-alpha-D-Glucan" RELATED [KEGG_COMPOUND] synonym: "4-{(1,4)-alpha-D-Glucosyl}(n-1)-D-glucose" RELATED [KEGG_COMPOUND] synonym: "Amylose" EXACT [KEGG_COMPOUND] synonym: "Amylose chain" RELATED [KEGG_COMPOUND] xref: CAS:9005-82-7 {source="ChemIDplus"} xref: CAS:9005-82-7 {source="KEGG COMPOUND"} xref: HMDB:HMDB0003403 xref: KEGG:C00718 xref: KEGG:D02329 xref: KEGG:G10495 xref: PMID:24162153 {source="Europe PMC"} xref: PMID:24299760 {source="Europe PMC"} xref: PMID:24491702 {source="Europe PMC"} xref: PMID:24505384 {source="Europe PMC"} xref: Reaxys:8194785 {source="Reaxys"} xref: Wikipedia:Amylose is_a: CHEBI:18154 ! polysaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C6H10O5)nH2O" xsd:string [Term] id: CHEBI:28157 name: pinocembrin namespace: chebi_ontology alt_id: CHEBI:26139 alt_id: CHEBI:69684 alt_id: CHEBI:75100 alt_id: CHEBI:8221 def: "A dihydroxyflavanone in which the two hydroxy groups are located at positions 5 and 7. A natural product found in Piper sarmentosum and Cryptocarya chartacea." [] subset: 3_STAR synonym: "(2S)-5,7-dihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-pinocembrin" RELATED [HMDB] synonym: "(S)-2,3-Dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "(S)-5,7-dihydroxyflavanone" RELATED [ChEBI] synonym: "(S)-pinocembrin" RELATED [UniProt] synonym: "5,7-Dihydroxyflavanone" RELATED [KEGG_COMPOUND] synonym: "Dihydrochrysin" RELATED [ChemIDplus] synonym: "Galangin flavanone" RELATED [HMDB] xref: CAS:480-39-7 {source="KEGG COMPOUND"} xref: CAS:480-39-7 {source="ChemIDplus"} xref: HMDB:HMDB0030808 xref: KEGG:C09827 xref: KNApSAcK:C00000992 xref: LINCS:LSM-4126 xref: LIPID_MAPS_instance:LMPK12140214 {source="LIPID MAPS"} xref: MetaCyc:CPD-6991 xref: PMID:21973101 {source="Europe PMC"} xref: PMID:22050318 {source="Europe PMC"} xref: PMID:23179089 {source="Europe PMC"} xref: PMID:23212747 {source="Europe PMC"} xref: PMID:23594163 {source="Europe PMC"} xref: PMID:23611777 {source="Europe PMC"} xref: PMID:23669639 {source="Europe PMC"} xref: PMID:23697399 {source="Europe PMC"} xref: PMID:23725831 {source="Europe PMC"} xref: PMID:23725838 {source="Europe PMC"} xref: PMID:23847074 {source="Europe PMC"} xref: Reaxys:88951 {source="Reaxys"} xref: Wikipedia:Pinocembrin is_a: CHEBI:5070 ! flavanone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "URFCJEUYXNAHFI-ZDUSSCGKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "256.25340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "256.07356" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1" xsd:string [Term] id: CHEBI:28177 name: theophylline namespace: chebi_ontology alt_id: CHEBI:26940 alt_id: CHEBI:45950 alt_id: CHEBI:9523 def: "A dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea." [] subset: 3_STAR synonym: "1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC] synonym: "1,3-dimethyl-7H-purine-2,6-dione" RELATED [IUPHAR] synonym: "1,3-Dimethylxanthine" RELATED [KEGG_COMPOUND] synonym: "Elixophyllin" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Respbid" RELATED BRAND_NAME [ChemIDplus] synonym: "Theo-Dur" RELATED BRAND_NAME [ChemIDplus] synonym: "Theolair" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Theophyllin" RELATED [ChemIDplus] synonym: "THEOPHYLLINE" EXACT [PDBeChem] synonym: "Theophylline" EXACT [KEGG_COMPOUND] synonym: "theophylline" EXACT [UniProt] synonym: "theophylline" EXACT [ChEBI] synonym: "theophylline" RELATED [] synonym: "theophylline anhydrous" RELATED [ChemIDplus] synonym: "Uniphyl" RELATED BRAND_NAME [KEGG_DRUG] xref: Beilstein:13463 {source="Beilstein"} xref: CAS:58-55-9 {source="NIST Chemistry WebBook"} xref: CAS:58-55-9 {source="KEGG COMPOUND"} xref: CAS:58-55-9 {source="ChemIDplus"} xref: Drug_Central:2620 {source="DrugCentral"} xref: DrugBank:DB00277 xref: Gmelin:51226 {source="Gmelin"} xref: HMDB:HMDB0001889 xref: KEGG:C07130 xref: KEGG:D00371 xref: KNApSAcK:C00001510 xref: MetaCyc:CPD-12479 xref: PDBeChem:TEP xref: PMID:10796631 {source="Europe PMC"} xref: PMID:10836323 {source="Europe PMC"} xref: PMID:10893702 {source="Europe PMC"} xref: PMID:10921764 {source="Europe PMC"} xref: PMID:11126990 {source="Europe PMC"} xref: PMID:11170036 {source="Europe PMC"} xref: PMID:11200776 {source="Europe PMC"} xref: PMID:11261527 {source="Europe PMC"} xref: PMID:11408152 {source="Europe PMC"} xref: PMID:11826912 {source="Europe PMC"} xref: PMID:11848250 {source="Europe PMC"} xref: PMID:11941393 {source="Europe PMC"} xref: PMID:11949272 {source="Europe PMC"} xref: PMID:11950649 {source="Europe PMC"} xref: PMID:12531775 {source="Europe PMC"} xref: PMID:12836095 {source="Europe PMC"} xref: PMID:14517178 {source="Europe PMC"} xref: PMID:14713563 {source="Europe PMC"} xref: PMID:14988770 {source="Europe PMC"} xref: PMID:15005370 {source="Europe PMC"} xref: PMID:15042504 {source="Europe PMC"} xref: PMID:15202575 {source="Europe PMC"} xref: PMID:15317832 {source="Europe PMC"} xref: PMID:15356646 {source="Europe PMC"} xref: PMID:15483348 {source="Europe PMC"} xref: PMID:15739418 {source="Europe PMC"} xref: PMID:15829161 {source="Europe PMC"} xref: PMID:15902964 {source="Europe PMC"} xref: PMID:15908149 {source="Europe PMC"} xref: PMID:16083514 {source="Europe PMC"} xref: PMID:16651698 {source="Europe PMC"} xref: PMID:16930490 {source="Europe PMC"} xref: PMID:17130682 {source="Europe PMC"} xref: PMID:17207928 {source="Europe PMC"} xref: PMID:18307508 {source="Europe PMC"} xref: PMID:18800032 {source="Europe PMC"} xref: PMID:19559058 {source="Europe PMC"} xref: PMID:19727789 {source="Europe PMC"} xref: PMID:19845735 {source="Europe PMC"} xref: PMID:19888960 {source="Europe PMC"} xref: PMID:21467671 {source="Europe PMC"} xref: PMID:21796703 {source="Europe PMC"} xref: PMID:21834615 {source="Europe PMC"} xref: PMID:22377744 {source="Europe PMC"} xref: PMID:22541679 {source="Europe PMC"} xref: PMID:22541837 {source="Europe PMC"} xref: PMID:22702215 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:22771369 {source="Europe PMC"} xref: PMID:22836872 {source="Europe PMC"} xref: PMID:22909172 {source="Europe PMC"} xref: PMID:22915350 {source="Europe PMC"} xref: PMID:22981724 {source="Europe PMC"} xref: PMID:7302609 {source="Europe PMC"} xref: PMID:7389811 {source="Europe PMC"} xref: PMID:7656958 {source="Europe PMC"} xref: PMID:7767539 {source="Europe PMC"} xref: PMID:8730732 {source="Europe PMC"} xref: PMID:8960878 {source="Europe PMC"} xref: PMID:9256615 {source="Europe PMC"} xref: Reaxys:13463 {source="Reaxys"} xref: VSDB:1801 xref: Wikipedia:Theophylline is_a: CHEBI:22315 ! alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H8N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZFXYFBGIUFBOJW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.16418" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06473" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cn1c2nc[nH]c2c(=O)n(C)c1=O" xsd:string [Term] id: CHEBI:28184 name: 7-ethoxycoumarin namespace: chebi_ontology alt_id: CHEBI:20789 alt_id: CHEBI:2263 def: "A member of the class of coumarins that is umbelliferone in which the hydroxy group at position 7 is replaced by an ethoxy group." [] subset: 3_STAR synonym: "7-ethoxy-2H-1-benzopyran-2-one" RELATED [NIST_Chemistry_WebBook] synonym: "7-Ethoxycoumarin" EXACT [KEGG_COMPOUND] synonym: "7-ethoxycoumarin" RELATED [] synonym: "Ethylumbelliferone" RELATED [NIST_Chemistry_WebBook] synonym: "herniarin" RELATED [ChEBI] xref: CAS:31005-02-4 {source="ChemIDplus"} xref: CAS:31005-02-4 {source="KEGG COMPOUND"} xref: CAS:31005-02-4 {source="NIST Chemistry WebBook"} xref: KEGG:C11052 is_a: CHEBI:26004 ! phenylpropanoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H10O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LIFAQMGORKPVDH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "190.196" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "190.06299" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C=C(C=C2C1C=CC(=O)O2)OCC" xsd:string [Term] id: CHEBI:28197 name: daidzein namespace: chebi_ontology alt_id: CHEBI:23558 alt_id: CHEBI:4306 def: "A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by an additional hydroxy group at position 4'." [] subset: 3_STAR synonym: "4',7-dihydroxyisoflavone" RELATED [ChEBI] synonym: "4',7-dihydroxyisoflavone" RELATED [ChemIDplus] synonym: "7,4'-dihydroxyisoflavone" RELATED [ChemIDplus] synonym: "7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone" RELATED [ChEBI] synonym: "7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "Daidzein" EXACT [KEGG_COMPOUND] synonym: "daidzeol" RELATED [ChEBI] synonym: "isoaurostatin" RELATED [ChEBI] xref: Beilstein:231523 {source="Beilstein"} xref: CAS:486-66-8 {source="ChemIDplus"} xref: CAS:486-66-8 {source="KEGG COMPOUND"} xref: HMDB:HMDB0003312 xref: KEGG:C10208 xref: KNApSAcK:C00009380 xref: LINCS:LSM-2935 xref: LIPID_MAPS_instance:LMPK12050038 {source="LIPID MAPS"} xref: MetaCyc:DAIDZEIN xref: PMID:11193416 {source="Europe PMC"} xref: PMID:16802696 {source="Europe PMC"} xref: PMID:23267126 {source="Europe PMC"} xref: PMID:23337939 {source="Europe PMC"} xref: PMID:23342971 {source="Europe PMC"} xref: PMID:23439294 {source="Europe PMC"} xref: PMID:9544566 {source="Europe PMC"} xref: Reaxys:231523 {source="Reaxys"} xref: Wikipedia:Daidzein is_a: CHEBI:38755 ! hydroxyisoflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZQSIJRDFPHDXIC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "254.23750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "254.05791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)-c1coc2cc(O)ccc2c1=O" xsd:string [Term] id: CHEBI:28230 name: hesperetin namespace: chebi_ontology alt_id: CHEBI:24529 alt_id: CHEBI:5681 def: "A trihydroxyflavanone having the three hydroxy gropus located at the 3'-, 5- and 7-positions and an additional methoxy substituent at the 4'-position." [] subset: 3_STAR synonym: "(-)-(S)-hesperetin" RELATED [ChEBI] synonym: "(-)-hesperetin" RELATED [ChEBI] synonym: "(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-hesperetin" RELATED [UniProt] synonym: "(S)-2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChEBI] synonym: "3',5,7-Trihydroxy-4'-methoxyflavanone" RELATED [KEGG_COMPOUND] synonym: "Hesperetin" EXACT [KEGG_COMPOUND] xref: Beilstein:92705 {source="Beilstein"} xref: CAS:520-33-2 {source="ChemIDplus"} xref: CAS:520-33-2 {source="KEGG COMPOUND"} xref: Drug_Central:1362 {source="DrugCentral"} xref: DrugBank:DB01094 xref: HMDB:HMDB0005782 xref: KEGG:C01709 xref: KNApSAcK:C00000968 xref: LINCS:LSM-20933 xref: LIPID_MAPS_instance:LMPK12140003 {source="LIPID MAPS"} xref: MetaCyc:CPD-7072 xref: PMID:16964766 {source="Europe PMC"} xref: PMID:22409373 {source="Europe PMC"} xref: PMID:22794525 {source="Europe PMC"} xref: PMID:22899565 {source="Europe PMC"} xref: PMID:22903244 {source="Europe PMC"} xref: Reaxys:92705 {source="Reaxys"} xref: Wikipedia:Hesperetin is_a: CHEBI:5070 ! flavanone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H14O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AIONOLUJZLIMTK-AWEZNQCLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "302.27880" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "302.07904" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1" xsd:string [Term] id: CHEBI:28260 name: galactose namespace: chebi_ontology alt_id: CHEBI:24162 alt_id: CHEBI:33933 alt_id: CHEBI:5256 def: "An aldohexose that is the C-4 epimer of glucose." [] subset: 3_STAR synonym: "Gal" RELATED [JCBN] synonym: "galacto-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "Galactose" EXACT [KEGG_COMPOUND] synonym: "galactose" EXACT IUPAC_NAME [IUPAC] synonym: "Galaktose" RELATED [ChEBI] xref: CAS:26566-61-0 {source="NIST Chemistry WebBook"} xref: CAS:26566-61-0 {source="ChemIDplus"} xref: KEGG:C01582 xref: Wikipedia:Galactose is_a: CDNO:0000004 ! free sugar is_a: CHEBI:35381 ! monosaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.156" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string [Term] id: CHEBI:28262 name: dimethyl sulfoxide namespace: chebi_ontology alt_id: CHEBI:23801 alt_id: CHEBI:42138 alt_id: CHEBI:4612 def: "A 2-carbon sulfoxide in which the sulfur atom has two methyl substituents." [] subset: 3_STAR synonym: "(CH3)2SO" RELATED [NIST_Chemistry_WebBook] synonym: "(methanesulfinyl)methane" EXACT IUPAC_NAME [IUPAC] synonym: "DIMETHYL SULFOXIDE" EXACT [PDBeChem] synonym: "Dimethyl sulfoxide" EXACT [KEGG_COMPOUND] synonym: "dimethyl sulfoxide" EXACT [UniProt] synonym: "dimethyl sulfoxide" EXACT IUPAC_NAME [IUPAC] synonym: "dimethyl sulfoxide" RELATED INN [ChemIDplus] synonym: "dimethyl sulfur oxide" RELATED [NIST_Chemistry_WebBook] synonym: "dimethyl sulphoxide" RELATED [ChemIDplus] synonym: "dimethyli sulfoxidum" RELATED INN [ChemIDplus] synonym: "Dimethylsulfoxid" RELATED [ChEBI] synonym: "dimethylsulfoxyde" RELATED INN [ChemIDplus] synonym: "dimetil sulfoxido" RELATED INN [ChemIDplus] synonym: "DMSO" RELATED [KEGG_COMPOUND] synonym: "dmso" RELATED [IUPAC] synonym: "methylsulfinylmethane" RELATED [ChemIDplus] synonym: "S(O)Me2" RELATED [ChEBI] synonym: "sulfinylbis(methane)" RELATED [ChemIDplus] xref: Beilstein:506008 {source="Beilstein"} xref: CAS:67-68-5 {source="NIST Chemistry WebBook"} xref: CAS:67-68-5 {source="ChemIDplus"} xref: CAS:67-68-5 {source="KEGG COMPOUND"} xref: Chemspider:659 xref: Drug_Central:906 {source="DrugCentral"} xref: DrugBank:DB01093 xref: FooDB:FDB000764 xref: Gmelin:1556 {source="Gmelin"} xref: HMDB:HMDB0002151 xref: KEGG:C11143 xref: KEGG:D01043 xref: KNApSAcK:C00053120 xref: LINCS:LSM-36361 xref: MetaCyc:DMSO xref: PDBeChem:DMS xref: PMID:10298633 {source="Europe PMC"} xref: PMID:11162043 {source="Europe PMC"} xref: PMID:11350866 {source="Europe PMC"} xref: PMID:11474739 {source="Europe PMC"} xref: PMID:12663039 {source="Europe PMC"} xref: PMID:15237653 {source="Europe PMC"} xref: PMID:15588915 {source="Europe PMC"} xref: PMID:15868171 {source="Europe PMC"} xref: PMID:16434015 {source="Europe PMC"} xref: PMID:16522014 {source="Europe PMC"} xref: PMID:19096138 {source="Europe PMC"} xref: PMID:19382398 {source="Europe PMC"} xref: PMID:19443933 {source="Europe PMC"} xref: PMID:20828537 {source="Europe PMC"} xref: PMID:21426213 {source="Europe PMC"} xref: PMID:22030943 {source="Europe PMC"} xref: PMID:22722716 {source="Europe PMC"} xref: PMID:22768202 {source="Europe PMC"} xref: PMID:22814967 {source="Europe PMC"} xref: PMID:23050031 {source="Europe PMC"} xref: PMID:23313473 {source="Europe PMC"} xref: PMID:28220525 {source="Europe PMC"} xref: PMID:29938311 {source="Europe PMC"} xref: PMID:31489176 {source="Europe PMC"} xref: PMID:3510103 {source="Europe PMC"} xref: PMID:3898376 {source="Europe PMC"} xref: PMID:3916302 {source="Europe PMC"} xref: PMID:4223708 {source="Europe PMC"} xref: PMID:4556944 {source="Europe PMC"} xref: PMID:4963226 {source="Europe PMC"} xref: PMID:6309056 {source="Europe PMC"} xref: PMID:6379027 {source="Europe PMC"} xref: Reaxys:506008 {source="Reaxys"} xref: UM-BBD_compID:c0236 {source="UM-BBD"} xref: Wikipedia:Dimethyl_sulfoxide is_a: CHEBI:33261 ! organosulfur compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H6OS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IAZDPXIOMUYVGZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.13444" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "78.01394" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CS(C)=O" xsd:string [Term] id: CHEBI:28283) name: capsidiol is_a: CHEBI:26658 ! sesquiterpenoid [Term] id: CHEBI:28299 name: quercetin 3-O-beta-D-glucofuranoside namespace: chebi_ontology alt_id: CHEBI:26478 alt_id: CHEBI:8702 def: "A quercetin O-glucoside in which a glucofuranosyl residue is attached at position 3 of quercetin via a beta-glycosidic linkage." [] subset: 3_STAR synonym: "2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [KEGG_COMPOUND] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucofuranoside" EXACT IUPAC_NAME [IUPAC] synonym: "3,3',4',5,7-Pentahydroxyflavone 3-beta-D-glucofuranoside" RELATED [ChemIDplus] synonym: "Isoquercitrin" RELATED [KEGG_COMPOUND] synonym: "Isoquercitroside" RELATED [ChemIDplus] synonym: "Isotrifoliin" RELATED [KEGG_COMPOUND] synonym: "quercetin 3-O-beta-D-glucofuranoside" RELATED [] synonym: "Quercetin 3-O-glucoside" RELATED [KEGG_COMPOUND] xref: CAS:21637-25-2 {source="KEGG COMPOUND"} xref: CAS:21637-25-2 {source="ChemIDplus"} xref: KEGG:C05623 xref: Reaxys:1444784 {source="Reaxys"} is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H20O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OPJZLUXFQFQYAI-GNPVFZCLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "464.37630" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "464.09548" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O)[C@H](O)CO" xsd:string [Term] id: CHEBI:28300 name: glutamine namespace: chebi_ontology alt_id: CHEBI:24316 alt_id: CHEBI:5432 def: "An alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4." [] subset: 3_STAR synonym: "2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC] synonym: "2-amino-4-carbamoylbutanoic acid" RELATED [JCBN] synonym: "2-Aminoglutaramic acid" RELATED [KEGG_COMPOUND] synonym: "glutamic acid gamma-amide" RELATED [ChEBI] synonym: "Glutamin" RELATED [ChEBI] synonym: "Glutamine" EXACT [KEGG_COMPOUND] synonym: "glutamine" EXACT IUPAC_NAME [IUPAC] synonym: "Glutaminsaeure-5-amid" RELATED [ChEBI] synonym: "Hgln" RELATED [IUPAC] xref: Beilstein:1723795 {source="Beilstein"} xref: CAS:585-21-7 {source="ChemIDplus"} xref: CAS:6899-04-3 {source="KEGG COMPOUND"} xref: CAS:6899-04-3 {source="ChemIDplus"} xref: Gmelin:27318 {source="Gmelin"} xref: KEGG:C00303 xref: KNApSAcK:C00001359 xref: Reaxys:1723795 {source="Reaxys"} xref: Wikipedia:Glutamine is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZDXPYRJPNDTMRX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.14458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.06914" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CCC(N)=O)C(O)=O" xsd:string [Term] id: CHEBI:28327 name: naringenin 7-O-beta-D-glucoside namespace: chebi_ontology alt_id: CHEBI:25485 alt_id: CHEBI:7484 def: "A flavanone 7-O-beta-D-glucoside that is (S)-naringenin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage." [] subset: 3_STAR synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-naringenin 7-O-beta-D-glucoside" RELATED [UniProt] synonym: "(S)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "Naringenin 7-O-beta-D-glucoside" EXACT [KEGG_COMPOUND] synonym: "naringenin 7-O-β-D-glucoside" RELATED [] synonym: "Prunin" RELATED [KEGG_COMPOUND] xref: Beilstein:66743 {source="Beilstein"} xref: CAS:529-55-5 {source="ChemIDplus"} xref: CAS:529-55-5 {source="KEGG COMPOUND"} xref: KEGG:C09099 xref: KNApSAcK:C00000998 xref: PMID:1896517 {source="Europe PMC"} xref: PMID:20553344 {source="Europe PMC"} xref: PMID:21941631 {source="Europe PMC"} xref: PMID:23202537 {source="Europe PMC"} xref: PMID:23354392 {source="Europe PMC"} xref: Reaxys:66743 {source="Reaxys"} is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H22O10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DLIKSSGEMUFQOK-SFTVRKLSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "434.39338" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "434.12130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:28346 name: mescaline namespace: chebi_ontology alt_id: CHEBI:25202 alt_id: CHEBI:6776 def: "A phenethylamine alkaloid that is phenethylamine substituted at positions 3, 4 and 5 by methoxy groups." [] subset: 3_STAR synonym: "1-amino-2-(3,4,5-trimethoxyphenyl)ethane" RELATED [ChemIDplus] synonym: "2-(3,4,5-trimethoxyphenyl)ethanamine" EXACT IUPAC_NAME [IUPAC] synonym: "3,4,5-trimethoxybenzeneethanamine" RELATED [NIST_Chemistry_WebBook] synonym: "3,4,5-trimethoxyphenethylamine" RELATED [NIST_Chemistry_WebBook] synonym: "3,4,5-trimethoxyphenylethylamine" RELATED [ChemIDplus] synonym: "Mescalin" RELATED [ChemIDplus] synonym: "mescalina" RELATED [ChEBI] synonym: "Mescaline" EXACT [KEGG_COMPOUND] synonym: "Meskalin" RELATED [ChEBI] synonym: "mezcalina" RELATED [ChEBI] synonym: "TMPEA" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1374088 {source="ChemIDplus"} xref: CAS:54-04-6 {source="ChemIDplus"} xref: CAS:54-04-6 {source="NIST Chemistry WebBook"} xref: CAS:54-04-6 {source="KEGG COMPOUND"} xref: KEGG:C06546 xref: KNApSAcK:C00001419 xref: PMID:14516493 {source="Europe PMC"} xref: PMID:20890669 {source="Europe PMC"} xref: PMID:22251567 {source="Europe PMC"} xref: PMID:22900815 {source="Europe PMC"} xref: PMID:25036425 {source="Europe PMC"} xref: Reaxys:1374088 {source="Reaxys"} xref: Wikipedia:Mescaline is_a: CHEBI:22315 ! alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H17NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RHCSKNNOAZULRK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "211.25760" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "211.12084" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(CCN)cc(OC)c1OC" xsd:string [Term] id: CHEBI:28384 name: vitamin K namespace: chebi_ontology alt_id: CHEBI:10009 alt_id: CHEBI:27301 alt_id: CHEBI:27307 def: "Any member of a group of fat-soluble 2-methyl-1,4-napthoquinones that exhibit biological activity against vitamin K deficiency. Vitamin K is required for the synthesis of prothrombin and certain other blood coagulation factors." [] subset: 3_STAR synonym: "Vitamin K" EXACT [KEGG_COMPOUND] synonym: "vitamin K vitamer" RELATED [ChEBI] synonym: "vitamin K vitamers" RELATED [ChEBI] synonym: "vitamine K" RELATED [ChEBI] synonym: "vitamins K" RELATED [ChEBI] xref: CAS:12001-79-5 {source="ChemIDplus"} xref: CAS:12001-79-5 {source="KEGG COMPOUND"} xref: KEGG:C01628 xref: MetaCyc:CPD-11501 xref: PMID:26413183 {source="Europe PMC"} xref: PMID:33255760 {source="Europe PMC"} xref: PMID:34109217 {source="Europe PMC"} xref: Wikipedia:Vitamin_K is_a: CDNO:0000014 ! vitamin (molecular entity) [Term] id: CHEBI:28412 name: eriodictyol namespace: chebi_ontology alt_id: CHEBI:23945 alt_id: CHEBI:4832 alt_id: CHEBI:49606 def: "A tetrahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' respectively." [] subset: 3_STAR synonym: "(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4-benzopyrone" RELATED [ChemIDplus] synonym: "(S)-eriodictyol" RELATED [UniProt] synonym: "Eriodictiol" RELATED [ChemIDplus] synonym: "Eriodictyol" EXACT [KEGG_COMPOUND] xref: Beilstein:92358 {source="Beilstein"} xref: CAS:552-58-9 {source="ChemIDplus"} xref: CAS:552-58-9 {source="KEGG COMPOUND"} xref: KEGG:C05631 xref: KNApSAcK:C00000960 xref: LIPID_MAPS_instance:LMPK12140002 {source="LIPID MAPS"} xref: LIPID_MAPS_instance:LMPK12140432 {source="LIPID MAPS"} is_a: CHEBI:5070 ! flavanone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SBHXYTNGIZCORC-ZDUSSCGKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "288.25220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "288.06339" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:28425 name: alpha-carotene namespace: chebi_ontology alt_id: CHEBI:10215 alt_id: CHEBI:22447 def: "A cyclic carotene with a beta- and an epsilon-ring at opposite ends respectively." [] subset: 3_STAR synonym: "all-trans-alpha-carotene" RELATED [ChemIDplus] synonym: "alpha-Carotene" EXACT [KEGG_COMPOUND] synonym: "alpha-carotene" EXACT [UniProt] synonym: "beta,epsilon-carotene" EXACT IUPAC_NAME [IUPAC] synonym: "α-carotene" RELATED [] xref: Beilstein:2067408 {source="Beilstein"} xref: Beilstein:3227599 {source="Beilstein"} xref: CAS:432-70-2 {source="ChemIDplus"} xref: HMDB:HMDB0003993 xref: KEGG:C05433 xref: KNApSAcK:C00003765 xref: LIPID_MAPS_instance:LMPR01070258 {source="LIPID MAPS"} xref: PMID:23620017 {source="Europe PMC"} xref: PMID:24169341 {source="Europe PMC"} xref: PMID:9408998 {source="Europe PMC"} xref: Reaxys:2682045 {source="Reaxys"} is_a: CHEBI:23042 ! carotene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ANVAOWXLWRTKGA-JLTXGRSLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "536.87264" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "536.43820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" xsd:string [Term] id: CHEBI:28427 name: arabinoxylan namespace: chebi_ontology alt_id: CHEBI:22602 alt_id: CHEBI:2797 def: "A member of the class of arabinoxylans that consists of a polymer chain of beta-(1->4)-linked D-xylopyranose units, many of which are 2- or 3-substituted, or 2,3-disubstituted by alpha-L-arabinofuranosyl residues." [] subset: 3_STAR synonym: "Arabinoxylan" EXACT [KEGG_COMPOUND] xref: CAS:9040-27-1 {source="KEGG COMPOUND"} xref: KEGG:C01889 xref: PMID:16659029 {source="Europe PMC"} xref: PMID:21535740 {source="Europe PMC"} xref: PMID:21615152 {source="Europe PMC"} is_a: CHEBI:61266 ! hemicellulose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C10H16O8)n.(C5H8O4)n.(C10H16O8)n.(C15H24O12)n.(C40H64O32)ran" xsd:string [Term] id: CHEBI:28436 name: delphinidin namespace: chebi_ontology alt_id: CHEBI:23600 alt_id: CHEBI:4382 def: "An anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at the 3-, 5- and 7-positions and a 3,4,5-trihydroxyphenyl group at the 2-position. It is a plant pigment responsible for the colours of the plants of the genera Viola and Delphinium." [] subset: 3_STAR synonym: "3,3',4',5,5',7-Hexahydroxyflavylium" RELATED [ChemIDplus] synonym: "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1691007 {source="Beilstein"} xref: CAS:13270-61-6 {source="ChemIDplus"} xref: KEGG:C05908 xref: KNApSAcK:C00020091 xref: LIPID_MAPS_instance:LMPK12010001 {source="LIPID MAPS"} xref: PMID:11906973 {source="Europe PMC"} xref: PMID:12871827 {source="Europe PMC"} xref: PMID:16902416 {source="Europe PMC"} xref: PMID:18948740 {source="Europe PMC"} xref: PMID:23129091 {source="Europe PMC"} xref: Reaxys:1691007 {source="Reaxys"} xref: Wikipedia:Delphinidin is_a: CHEBI:47916 ! flavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H11O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JKHRCGUTYDNCLE-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "303.24360" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "303.04993" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(O)c(O)c(O)c1" xsd:string [Term] id: CHEBI:28478 name: (2-hydroxyphenyl)acetic acid namespace: chebi_ontology alt_id: CHEBI:1169 alt_id: CHEBI:19655 def: "A hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2-hydroxyphenyl group. It is a metabolite of phenylalanine and is excreted in the urine of patients suffering from diseases like phenylketonuria." [] subset: 3_STAR synonym: "(2-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(o-hydroxyphenyl)acetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "2'-hydroxyphenylacetic acid" RELATED [ChEBI] synonym: "2-hydroxybenzeneacetic acid" RELATED [ChemIDplus] synonym: "2-hydroxyphenylacetic acid" RELATED [ChemIDplus] synonym: "o-hydroxyphenylacetic acid" RELATED [ChemIDplus] xref: CAS:614-75-5 {source="NIST Chemistry WebBook"} xref: CAS:614-75-5 {source="ChemIDplus"} xref: CAS:614-75-5 {source="KEGG COMPOUND"} xref: HMDB:HMDB0000669 xref: KEGG:C05852 xref: PDBeChem:OHP xref: PMID:13658992 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:908000 {source="Reaxys"} is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CCVYRRGZDBSHFU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.14730" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.04734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)Cc1ccccc1O" xsd:string [Term] id: CHEBI:28499 name: kaempferol namespace: chebi_ontology alt_id: CHEBI:24944 alt_id: CHEBI:43598 alt_id: CHEBI:6100 def: "A tetrahydroxyflavone in which the four hydroxy groups are located at positions 3, 5, 7 and 4'. Acting as an antioxidant by reducing oxidative stress, it is currently under consideration as a possible cancer treatment." [] subset: 3_STAR synonym: "3,4',5,7-Tetrahydroxyflavone" RELATED [KEGG_COMPOUND] synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol" RELATED [KEGG_COMPOUND] synonym: "5,7,4'-trihydroxyflavonol" RELATED [ChemIDplus] synonym: "C.I. 75640" RELATED [KEGG_COMPOUND] synonym: "campherol" RELATED [ChemIDplus] synonym: "Indigo yellow" RELATED [KEGG_COMPOUND] synonym: "Kaempferol" EXACT [KEGG_COMPOUND] synonym: "Kaempferol" EXACT [ChEBI] synonym: "Kaempherol" RELATED [KEGG_COMPOUND] synonym: "Kampherol" RELATED [HMDB] synonym: "Kempferol" RELATED [KEGG_COMPOUND] synonym: "Nimbecetin" RELATED [KEGG_COMPOUND] synonym: "Pelargidenolon" RELATED [KEGG_COMPOUND] synonym: "Populnetin" RELATED [KEGG_COMPOUND] synonym: "Rhamnolutein" RELATED [KEGG_COMPOUND] synonym: "Rhamnolutin" RELATED [KEGG_COMPOUND] synonym: "Robigenin" RELATED [KEGG_COMPOUND] synonym: "Swartziol" RELATED [KEGG_COMPOUND] synonym: "Trifolitin" RELATED [KEGG_COMPOUND] xref: Beilstein:304401 {source="Beilstein"} xref: CAS:520-18-3 {source="ChemIDplus"} xref: CAS:520-18-3 {source="KEGG COMPOUND"} xref: DrugBank:DB01852 xref: HMDB:HMDB0005801 xref: KEGG:C05903 xref: KNApSAcK:C00004565 xref: LINCS:LSM-5304 xref: LIPID_MAPS_instance:LMPK12110003 {source="LIPID MAPS"} xref: MetaCyc:CPD1F-90 xref: PDBeChem:KMP xref: PMID:12592675 {source="Europe PMC"} xref: PMID:15234754 {source="Europe PMC"} xref: PMID:17426744 {source="Europe PMC"} xref: PMID:17551714 {source="Europe PMC"} xref: PMID:28166217 {source="Europe PMC"} xref: Reaxys:304401 {source="Reaxys"} xref: Wikipedia:kaempferol is_a: CHEBI:28802 ! flavonols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IYRMWMYZSQPJKC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "286.23630" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.04774" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O" xsd:string [Term] id: CHEBI:28510 name: pelargonidin chloride namespace: chebi_ontology alt_id: CHEBI:7950 def: "An anthocyanidin chloride that has pelargonidin as the cationic counterpart." [] subset: 3_STAR synonym: "3,4',5,7-Tetrahydroxyflavylium chloride" RELATED [KEGG_COMPOUND] synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride" RELATED [ChemIDplus] synonym: "3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride" RELATED [KEGG_COMPOUND] synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "Pelargonidin" RELATED [KEGG_COMPOUND] synonym: "Pelargonidin chloride" EXACT [KEGG_COMPOUND] synonym: "pelargonidin chloride" RELATED [] synonym: "Pelargonidol chloride" RELATED [KEGG_COMPOUND] xref: Beilstein:3922945 {source="Beilstein"} xref: CAS:134-04-3 {source="KEGG COMPOUND"} xref: CAS:134-04-3 {source="ChemIDplus"} xref: HMDB:HMDB0003263 xref: KEGG:C05904 xref: MetaCyc:PELARGONIDIN-CMPD xref: PMID:17579891 {source="Europe PMC"} xref: Reaxys:3922945 {source="Reaxys"} is_a: CHEBI:38695 ! anthocyanidin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H11ClO5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O5.ClH/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7H,(H3-,16,17,18,19);1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YPVZJXMTXCOTJN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "306.69754" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "306.02950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-].Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O" xsd:string [Term] id: CHEBI:28527 name: rutin namespace: chebi_ontology alt_id: CHEBI:26585 alt_id: CHEBI:45398 alt_id: CHEBI:8923 def: "A rutinoside that is quercetin with the hydroxy group at position C-3 substituted with glucose and rhamnose sugar groups." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [KEGG_COMPOUND] synonym: "3-Rhamnoglucosylquercetin" RELATED [ChemIDplus] synonym: "3-Rutinosyl quercetin" RELATED [ChemIDplus] synonym: "Phytomelin" RELATED [KEGG_COMPOUND] synonym: "Quercetin 3-rutinoside" RELATED [KEGG_COMPOUND] synonym: "Quercetin-3-rutinoside" RELATED [KEGG_COMPOUND] synonym: "Rutin" EXACT [KEGG_COMPOUND] synonym: "rutin" RELATED [] synonym: "Rutoside" RELATED [KEGG_COMPOUND] xref: Beilstein:75455 {source="Beilstein"} xref: CAS:153-18-4 {source="ChemIDplus"} xref: CAS:153-18-4 {source="KEGG COMPOUND"} xref: Drug_Central:3535 {source="DrugCentral"} xref: DrugBank:DB01698 xref: HMDB:HMDB0003249 xref: KEGG:C05625 xref: KEGG:D00190 xref: KEGG:D08499 xref: KNApSAcK:C00005413 xref: LINCS:LSM-2457 xref: MetaCyc:RUTIN xref: PDBeChem:RUT xref: PMID:14979715 {source="Europe PMC"} xref: PMID:15601236 {source="Europe PMC"} xref: PMID:20701244 {source="Europe PMC"} xref: PMID:30307940 {source="Europe PMC"} xref: PMID:31382673 {source="Europe PMC"} xref: PMID:33917795 {source="Europe PMC"} xref: Reaxys:75455 {source="Reaxys"} xref: Wikipedia:Rutin is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H30O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IKGXIBQEEMLURG-NVPNHPEKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "610.521" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "610.15338" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:28586 name: verbascose namespace: chebi_ontology alt_id: CHEBI:10371 alt_id: CHEBI:22764 def: "A pentasaccharide that is stachiose which has an additional unit of alpha-D-galactopyranose attached by a 1->6 glycosidic linkage to the terminal galactosyl residue." [] subset: 3_STAR synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "beta-D-Fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-alpha-D-glucopyranoside" RELATED [KEGG_COMPOUND] synonym: "beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [ChEBI] synonym: "D-verbascose" RELATED [ChemIDplus] xref: CAS:546-62-3 {source="ChemIDplus"} xref: CAS:546-62-3 {source="KEGG COMPOUND"} xref: KEGG:C08252 xref: KEGG:G00564 xref: KNApSAcK:C00001154 xref: MetaCyc:CPD-8065 xref: PMID:11675396 {source="Europe PMC"} xref: PMID:22608234 {source="Europe PMC"} xref: Reaxys:77323 {source="Reaxys"} is_a: CHEBI:74961 ! raffinose family oligosaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H52O26" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FLUADVWHMHPUCG-SWPIJASHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "828.71830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "828.27468" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O[C@]5(CO)O[C@H](CO)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:28591 name: guaiacol namespace: chebi_ontology alt_id: CHEBI:24434 alt_id: CHEBI:5549 def: "A monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position." [] subset: 3_STAR synonym: "1-Hydroxy-2-methoxybenzene" RELATED [ChemIDplus] synonym: "2-Hydroxyanisole" RELATED [ChemIDplus] synonym: "2-methoxyphenol" EXACT IUPAC_NAME [IUPAC] synonym: "Catechol monomethyl ether" RELATED [KEGG_COMPOUND] synonym: "Guaiacol" EXACT [KEGG_COMPOUND] synonym: "guaiacol" EXACT [UniProt] synonym: "o-Methoxyphenol" RELATED [KEGG_COMPOUND] xref: CAS:90-05-1 {source="KEGG COMPOUND"} xref: CAS:90-05-1 {source="ChemIDplus"} xref: Drug_Central:1334 {source="DrugCentral"} xref: HMDB:HMDB0001398 xref: KEGG:C01502 xref: KEGG:C15572 xref: KEGG:D00117 xref: KNApSAcK:C00002654 xref: KNApSAcK:C00029459 xref: LINCS:LSM-6001 xref: MetaCyc:CPD-400 xref: Patent:RU94026717 xref: PDBeChem:JZ3 xref: PMID:22103597 {source="Europe PMC"} xref: PMID:23587706 {source="Europe PMC"} xref: PMID:24295708 {source="Europe PMC"} xref: Reaxys:508112 {source="Reaxys"} xref: Wikipedia:Guaiacol is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H8O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LHGVFZTZFXWLCP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "124.13722" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "124.05243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccccc1O" xsd:string [Term] id: CHEBI:28600) name: farnesol is_a: CHEBI:26658 ! sesquiterpenoid [Term] id: CHEBI:28604 name: isofucosterol namespace: chebi_ontology alt_id: CHEBI:10541 alt_id: CHEBI:24895 alt_id: CHEBI:6016 def: "A 3beta-sterol consisting of stigmastan-3beta-ol with double bonds at positions 5 and 24(28). The double bond at postion 24(28) adopts a Z-configuration." [] subset: 3_STAR synonym: "(24Z)-24-ethylcholesta-5,24(28)-dien-3beta-ol" RELATED [ChemIDplus] synonym: "(24Z)-ethylidenecholesterol" RELATED [ChemIDplus] synonym: "(24Z)-stigmasta-5,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(3beta)-stigmasta-5,24(28)-dien-3-ol" RELATED [ChemIDplus] synonym: "(3beta,24Z)-stigmasta-5,24(28)-dien-3-ol" RELATED [ChemIDplus] synonym: "(Z)-24-ethylcholesta-5,24(28)-dien-3beta-ol" RELATED [ChemIDplus] synonym: "(Z)-24-ethylidenecholesterol" RELATED [HMDB] synonym: "(Z)-stigmasta-5,24(28)-dien-3beta-ol" RELATED [ChemIDplus] synonym: "24Z-ethylidene-cholest-5-en-3beta-ol" RELATED [LIPID_MAPS] synonym: "28-isofucosterol" RELATED [ChemIDplus] synonym: "Delta(5)-avenasterol" RELATED [KEGG_COMPOUND] synonym: "delta5-avenasterol" RELATED [KEGG_COMPOUND] synonym: "delta5-avenasterol" RELATED [] synonym: "isofucosterol" EXACT [LIPID_MAPS] xref: CAS:18472-36-1 {source="ChemIDplus"} xref: CAS:481-14-1 {source="ChemIDplus"} xref: CAS:481-14-1 {source="NIST Chemistry WebBook"} xref: FooDB:FDB012493 xref: HMDB:HMDB0002374 xref: KEGG:C08821 xref: KNApSAcK:C00003656 xref: LIPID_MAPS_instance:LMST01040145 {source="LIPID MAPS"} xref: MetaCyc:CPD-4127 xref: PMID:1186438 {source="Europe PMC"} xref: PMID:16481154 {source="Europe PMC"} xref: PMID:17123816 {source="Europe PMC"} xref: PMID:24684169 {source="Europe PMC"} xref: PMID:2775538 {source="Europe PMC"} xref: PMID:5343809 {source="Europe PMC"} xref: PMID:7595097 {source="Europe PMC"} xref: Wikipedia:Isofucosterol is_a: CHEBI:166888 ! avenasterol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H48O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OSELKOCHBMDKEJ-WGMIZEQOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "412.702" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "412.37052" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\\C(=C\\C)C(C)C" xsd:string [Term] id: CHEBI:28620 name: licoisoflavone A namespace: chebi_ontology alt_id: CHEBI:25034 alt_id: CHEBI:6455 def: "A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 3'." [] subset: 3_STAR synonym: "2',4',5,7-Tetrahydroxy-3'-(3,3-dimethylallyl)isoflavone" RELATED [KEGG_COMPOUND] synonym: "3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "Licoisoflavone A" EXACT [KEGG_COMPOUND] synonym: "licoisoflavone A" RELATED [] synonym: "phaseoluteone" RELATED [ChEBI] xref: CAS:66056-19-7 {source="KEGG COMPOUND"} xref: HMDB:HMDB0034125 xref: KEGG:C10486 xref: KNApSAcK:C00002542 xref: LIPID_MAPS_instance:LMPK12050286 {source="LIPID MAPS"} xref: MetaCyc:CPD-6643 xref: PMID:11499034 {source="Europe PMC"} xref: PMID:11783953 {source="Europe PMC"} xref: PMID:23074904 {source="Europe PMC"} xref: Reaxys:1663610 {source="Reaxys"} is_a: CHEBI:38755 ! hydroxyisoflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H18O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KCUZCRLRQVRBBV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "354.35330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "354.11034" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCc1c(O)ccc(c1O)-c1coc2cc(O)cc(O)c2c1=O" xsd:string [Term] id: CHEBI:28623 name: campesterol namespace: chebi_ontology alt_id: CHEBI:22994 alt_id: CHEBI:3342 subset: 3_STAR synonym: "(24R)ergost-5-en-3beta-ol" RELATED [IUPAC] synonym: "campest-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC] synonym: "Campesterol" EXACT [KEGG_COMPOUND] synonym: "campesterol" EXACT [UniProt] xref: CAS:474-62-4 {source="KEGG COMPOUND"} xref: KEGG:C01789 xref: KNApSAcK:C00003647 xref: LIPID_MAPS_instance:LMST01030097 {source="LIPID MAPS"} is_a: CHEBI:26125 ! phytosterols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H48O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SGNBVLSWZMBQTH-PODYLUTMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "400.68012" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "400.37052" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" xsd:string [Term] id: CHEBI:28631 name: 3-phenylpropionic acid namespace: chebi_ontology alt_id: CHEBI:26002 alt_id: CHEBI:26005 alt_id: CHEBI:43112 alt_id: CHEBI:8103 def: "A monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group." [] subset: 3_STAR synonym: "3-Phenyl-propionic acid" RELATED [KEGG_COMPOUND] synonym: "3-Phenylpropanoic acid" RELATED [KEGG_COMPOUND] synonym: "3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-phenylpropionic acid" EXACT [ChemIDplus] synonym: "3-phenylpropionic acid" EXACT [KEGG_COMPOUND] synonym: "3-phenylpropionic acid" RELATED [] synonym: "3-Phenylpropionsaeure" RELATED [ChEBI] synonym: "3PP" RELATED [DrugBank] synonym: "benzenepropanoic acid" RELATED [ChemIDplus] synonym: "benzenepropionic acid" RELATED [NIST_Chemistry_WebBook] synonym: "benzylacetic acid" RELATED [ChemIDplus] synonym: "beta-phenylpropionic acid" RELATED [NIST_Chemistry_WebBook] synonym: "dihydrocinnamic acid" RELATED [NIST_Chemistry_WebBook] synonym: "HYDROCINNAMIC ACID" RELATED [PDBeChem] synonym: "Hydrozimtsaeure" RELATED [ChEBI] synonym: "Phenylpropanoate" RELATED [KEGG_COMPOUND] xref: Beilstein:907515 {source="Beilstein"} xref: CAS:501-52-0 {source="ChemIDplus"} xref: CAS:501-52-0 {source="NIST Chemistry WebBook"} xref: CAS:501-52-0 {source="KEGG COMPOUND"} xref: DrugBank:DB02024 xref: ECMDB:ECMDB00764 xref: Gmelin:102198 {source="Gmelin"} xref: HMDB:HMDB0000764 xref: KEGG:C05629 xref: MetaCyc:3-PHENYLPROPIONATE xref: PDBeChem:HCI xref: PMID:18062653 {source="Europe PMC"} xref: PMID:20972783 {source="Europe PMC"} xref: PMID:23470767 {source="Europe PMC"} xref: PMID:24216280 {source="Europe PMC"} xref: Reaxys:907515 {source="Reaxys"} xref: Wikipedia:Phenylpropanoic_acid is_a: CHEBI:18135 ! catechol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XMIIGOLPHOKFCH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.17450" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.06808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CCc1ccccc1" xsd:string [Term] id: CHEBI:28647 name: 3-O-methylgallic acid namespace: chebi_ontology alt_id: CHEBI:1615 def: "A member of the class of benzoic acids that is gallic acid in which the phenolic hydroxy group at position 3 is converted into the corresponding methyl ether." [] subset: 3_STAR synonym: "3,4-dihydroxy-5-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-O-Methylgallic acid" EXACT [KEGG_COMPOUND] synonym: "3-O-methylgallic acid" RELATED [] synonym: "4,5-Dihydroxy-m-anisic acid" RELATED [ChemIDplus] synonym: "gallic acid 3-methyl ether" RELATED [ChEBI] xref: Beilstein:2695762 {source="Beilstein"} xref: CAS:3934-84-7 {source="ChemIDplus"} xref: KEGG:C05616 xref: Reaxys:2695762 {source="Reaxys"} is_a: CHEBI:18135 ! catechol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KWCCUYSXAYTNKA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "184.14612" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "184.03717" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(cc(O)c1O)C(O)=O" xsd:string [Term] id: CHEBI:28661 name: gamma-linolenic acid namespace: chebi_ontology alt_id: CHEBI:10573 alt_id: CHEBI:24197 def: "A C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12." [] subset: 3_STAR synonym: "(6,9,12)-linolenic acid" RELATED [CBN] synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(6Z,9Z,12Z)-Octadecatrienoic acid" RELATED [KEGG_COMPOUND] synonym: "(Z,Z,Z)-6,9,12-octadecatrienoic acid" RELATED [ChemIDplus] synonym: "18:3 (n-6)" RELATED [ChEBI] synonym: "6,9,12-Octadecatrienoic acid" RELATED [KEGG_COMPOUND] synonym: "6-cis,9-cis,12-cis-octadecatrienoic acid" RELATED [ChEBI] synonym: "all-cis-6,9,12-octadecatrienoic acid" RELATED [ChEBI] synonym: "C18:3 (n-6)" RELATED [ChEBI] synonym: "C18:3, n-6,9,12 all-cis" RELATED [ChEBI] synonym: "cis-Delta(6,9,12)-octadecatrienoic acid" RELATED [ChEBI] synonym: "gamma-Linolenic acid" EXACT [KEGG_COMPOUND] synonym: "gamma-Linolensaeure" RELATED [ChEBI] synonym: "gamoleic acid" RELATED [ChEBI] synonym: "Gamolenic acid" RELATED [KEGG_COMPOUND] synonym: "gamolenic acid" RELATED [ChemIDplus] synonym: "GLA" RELATED [ChEBI] synonym: "Octadeca-6,9,12-triensaeure" RELATED [ChEBI] synonym: "γ-linolenic acid" RELATED [] xref: Beilstein:1712253 {source="Beilstein"} xref: CAS:506-26-3 {source="NIST Chemistry WebBook"} xref: CAS:506-26-3 {source="KEGG COMPOUND"} xref: Drug_Central:1276 {source="DrugCentral"} xref: HMDB:HMDB0003073 xref: KEGG:C06426 xref: KEGG:D07213 xref: KNApSAcK:C00001226 xref: LIPID_MAPS_instance:LMFA01030141 {source="LIPID MAPS"} xref: MetaCyc:CPD-8117 xref: PMID:11385052 {source="Europe PMC"} xref: PMID:24435467 {source="Europe PMC"} xref: PMID:9732298 {source="Europe PMC"} xref: Reaxys:1712253 {source="Reaxys"} xref: Wikipedia:Gamma-Linolenic_acid is_a: CHEBI:36009 ! omega-6 fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H30O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VZCCETWTMQHEPK-QNEBEIHSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "278.42960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "278.22458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O" xsd:string [Term] id: CHEBI:28705 name: narirutin namespace: chebi_ontology alt_id: CHEBI:25489 alt_id: CHEBI:7486 def: "A disaccharide derivative that is (S)-naringenin substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage." [] subset: 3_STAR synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Isonaringenin" RELATED [ChemIDplus] synonym: "Isonaringin" RELATED [ChemIDplus] synonym: "Naringenin 7-O-rutinoside" RELATED [KEGG_COMPOUND] synonym: "Narirutin" EXACT [KEGG_COMPOUND] xref: Beilstein:1361182 {source="Beilstein"} xref: CAS:14259-46-2 {source="ChemIDplus"} xref: CAS:14259-46-2 {source="KEGG COMPOUND"} xref: HMDB:HMDB0033740 xref: KEGG:C09793 xref: KNApSAcK:C00000984 xref: LIPID_MAPS_instance:LMPK12140236 {source="LIPID MAPS"} xref: MetaCyc:CPD-7059 xref: PMID:20100535 {source="Europe PMC"} xref: PMID:22813871 {source="Europe PMC"} xref: PMID:22903244 {source="Europe PMC"} xref: PMID:23301602 {source="Europe PMC"} xref: Reaxys:1361182 {source="Reaxys"} is_a: CHEBI:5070 ! flavanone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H32O14" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HXTFHSYLYXVTHC-AJHDJQPGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "580.53458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "580.17921" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:28709 name: eriocitrin namespace: chebi_ontology alt_id: CHEBI:23944 alt_id: CHEBI:4831 def: "A disaccharide derivative that consists of eriodictyol substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage." [] subset: 3_STAR synonym: "(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Eriocitrin" EXACT [KEGG_COMPOUND] synonym: "Eriodictioside" RELATED [ChemIDplus] synonym: "Eriodictyol 7-O-rutinoside" RELATED [KEGG_COMPOUND] xref: AGR:IND43874123 {source="Europe PMC"} xref: Beilstein:1304401 {source="Beilstein"} xref: CAS:13463-28-0 {source="ChemIDplus"} xref: CAS:13463-28-0 {source="KEGG COMPOUND"} xref: KEGG:C09732 xref: KNApSAcK:C00008295 xref: LIPID_MAPS_instance:LMPK12140366 {source="LIPID MAPS"} xref: PMID:12551749 {source="Europe PMC"} xref: PMID:15315375 {source="Europe PMC"} xref: PMID:17690486 {source="Europe PMC"} xref: PMID:9688172 {source="Europe PMC"} xref: Reaxys:7846058 {source="Reaxys"} is_a: CHEBI:28412 ! eriodictyol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H32O15" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OMQADRGFMLGFJF-MNPJBKLOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "596.53398" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "596.17412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:28716 name: palmitoleic acid namespace: chebi_ontology alt_id: CHEBI:25836 alt_id: CHEBI:44696 alt_id: CHEBI:7897 def: "A hexadec-9-enoic acid in which the double bond at position C-9 has cis configuration." [] subset: 3_STAR synonym: "(9Z)-hexadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(9Z)-Hexadecenoic acid" RELATED [KEGG_COMPOUND] synonym: "(Z)-9-hexadecenoic acid" RELATED [ChEBI] synonym: "(Z)-hexadec-9-enoic acid" RELATED [ChemIDplus] synonym: "16:1Delta9" RELATED [ChEBI] synonym: "9-cis-hexadecenoic acid" RELATED [ChEBI] synonym: "cis-9-Hexadecenoic acid" RELATED [KEGG_COMPOUND] synonym: "cis-9-Palmitoleic acid" RELATED [HMDB] synonym: "cis-Delta(9)-hexadecenoic acid" RELATED [ChEBI] synonym: "cis-delta-9-Hexadecenoic acid" RELATED [HMDB] synonym: "cis-Palmitoleic acid" RELATED [HMDB] synonym: "Oleopalmitic acid" RELATED [HMDB] synonym: "PALMITOLEIC ACID" EXACT [PDBeChem] synonym: "Palmitoleic acid" EXACT [KEGG_COMPOUND] synonym: "palmitolinoleic acid" RELATED [NIST_Chemistry_WebBook] synonym: "zoomaric acid" RELATED [LIPID_MAPS] synonym: "Zoomeric acid" RELATED [HMDB] xref: Beilstein:1725389 {source="Beilstein"} xref: CAS:373-49-9 {source="KEGG COMPOUND"} xref: CAS:373-49-9 {source="NIST Chemistry WebBook"} xref: CAS:373-49-9 {source="ChemIDplus"} xref: DrugBank:DB04257 xref: HMDB:HMDB0003229 xref: KEGG:C08362 xref: KNApSAcK:C00001234 xref: KNApSAcK:C00029354 xref: LIPID_MAPS_instance:LMFA01030056 {source="LIPID MAPS"} xref: PDBeChem:PAM xref: PMID:19761868 {source="Europe PMC"} xref: PMID:24362891 {source="Europe PMC"} xref: Reaxys:1725389 {source="Reaxys"} is_a: CHEBI:25413 ! monounsaturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H30O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SECPZKHBENQXJG-FPLPWBNLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "254.409" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "254.22458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCCCC/C=C\\CCCCCC)(=O)O" xsd:string [Term] id: CHEBI:28741 name: sodium fluoride namespace: chebi_ontology alt_id: CHEBI:26713 alt_id: CHEBI:9178 def: "A metal fluoride salt with a Na(+) counterion." [] subset: 3_STAR synonym: "NaF" RELATED [IUPAC] synonym: "Sodium fluoride" EXACT [KEGG_COMPOUND] synonym: "sodium fluoride" EXACT IUPAC_NAME [IUPAC] xref: CAS:7681-49-4 {source="KEGG COMPOUND"} xref: CAS:7681-49-4 {source="ChemIDplus"} xref: KEGG:C08142 xref: KEGG:D00943 xref: Wikipedia:Sodium_Fluoride is_a: CHEBI:38702 ! inorganic sodium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "FNa" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Na.F" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/FH.Na/h1H;/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PUZPDOWCWNUUKD-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "41.98817" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "41.98817" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[F-].[Na+]" xsd:string [Term] id: CHEBI:28757 name: fructose namespace: chebi_ontology alt_id: CHEBI:24104 alt_id: CHEBI:24110 alt_id: CHEBI:5172 def: "A ketohexose that is an isomer of glucose." [] subset: 3_STAR synonym: "arabino-hex-2-ulose" EXACT IUPAC_NAME [IUPAC] synonym: "arabino-Hexulose" RELATED [KEGG_COMPOUND] synonym: "Fru" RELATED [JCBN] synonym: "Fruchtzucker" RELATED [ChEBI] synonym: "Fructose" EXACT [KEGG_COMPOUND] synonym: "fructose" EXACT IUPAC_NAME [IUPAC] synonym: "Fruktose" RELATED [ChEBI] xref: CAS:30237-26-4 {source="ChemIDplus"} xref: DrugBank:DB04173 xref: KEGG:C01496 xref: Wikipedia:Fructose is_a: CDNO:0000004 ! free sugar is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:28775 name: hesperidin namespace: chebi_ontology alt_id: CHEBI:24530 alt_id: CHEBI:5682 def: "A disaccharide derivative that consists of hesperetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage." [] subset: 3_STAR synonym: "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-hesperidin" RELATED [UniProt] synonym: "(S)-(-)-hesperidin" RELATED [ChemIDplus] synonym: "Cirantin" RELATED [ChemIDplus] synonym: "Ciratin" RELATED [KEGG_COMPOUND] synonym: "Hesperetin 7-O-rutinoside" RELATED [KEGG_COMPOUND] synonym: "Hesperidin" EXACT [KEGG_COMPOUND] synonym: "Hesperidoside" RELATED [ChemIDplus] xref: Beilstein:75140 {source="Beilstein"} xref: CAS:520-26-3 {source="KEGG COMPOUND"} xref: CAS:520-26-3 {source="ChemIDplus"} xref: DrugBank:DB04703 xref: HMDB:HMDB0003265 xref: KEGG:C09755 xref: KEGG:D01038 xref: KNApSAcK:C00000970 xref: LINCS:LSM-2858 xref: MetaCyc:CPD-7075 xref: Reaxys:75140 {source="Reaxys"} xref: Wikipedia:Hesperidin is_a: CHEBI:28230 ! hesperetin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H34O15" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QUQPHWDTPGMPEX-QJBIFVCTSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "610.56056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "610.18977" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1" xsd:string [Term] id: CHEBI:28777 name: liquiritigenin namespace: chebi_ontology alt_id: CHEBI:25065 alt_id: CHEBI:42001 alt_id: CHEBI:6501 def: "A dihydroxyflavanone compound having the two hydroxy substituents at the 4'- and 7-positions. Isolated from the root of Glycyrrhizae uralensis, it is a selective agonist for oestrogen receptor beta." [] subset: 3_STAR synonym: "(-)-liquiritigenin" RELATED [ChEBI] synonym: "(2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-liquiritigenin" RELATED [ChEMBL] synonym: "(2S)-liquiritigenin" RELATED [UniProt] synonym: "4',7-Dihydroxyflavanone" RELATED [ChemIDplus] synonym: "7,4'-Dihydroxyflavanone" RELATED [KEGG_COMPOUND] synonym: "7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE" RELATED [PDBeChem] synonym: "Liquiritigenin" EXACT [KEGG_COMPOUND] synonym: "liquiritigenin" RELATED [] xref: Beilstein:3593780 {source="Beilstein"} xref: CAS:578-86-9 {source="ChemIDplus"} xref: CAS:578-86-9 {source="KEGG COMPOUND"} xref: HMDB:HMDB0029519 xref: KEGG:C09762 xref: KNApSAcK:C00000977 xref: LIPID_MAPS_instance:LMPK12140061 {source="LIPID MAPS"} xref: PDBeChem:DFV xref: PMID:17950610 {source="ChEMBL"} xref: PMID:18177995 {source="Europe PMC"} xref: PMID:21866899 {source="Europe PMC"} xref: Reaxys:3593780 {source="Reaxys"} xref: Wikipedia:Liquiritigenin is_a: CHEBI:24697 ! hydroxyflavanone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FURUXTVZLHCCNA-AWEZNQCLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "256.25340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "256.07356" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1" xsd:string [Term] id: CHEBI:28790 name: serotonin namespace: chebi_ontology alt_id: CHEBI:1420 alt_id: CHEBI:26652 alt_id: CHEBI:49894 def: "A primary amino compound that is the 5-hydroxy derivative of tryptamine." [] subset: 3_STAR synonym: "3-(2-Aminoethyl)-1H-indol-5-ol" RELATED [KEGG_COMPOUND] synonym: "3-(2-aminoethyl)-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC] synonym: "5-HT" RELATED [IUPHAR] synonym: "5-Hydroxytryptamine" RELATED [KEGG_COMPOUND] synonym: "Enteramine" RELATED [KEGG_COMPOUND] synonym: "SEROTONIN" EXACT [PDBeChem] synonym: "Serotonin" EXACT [KEGG_COMPOUND] synonym: "serotonine" RELATED [ChEBI] synonym: "thrombocytin" RELATED [ChemIDplus] synonym: "thrombotonin" RELATED [ChemIDplus] xref: Beilstein:143524 {source="Beilstein"} xref: CAS:50-67-9 {source="KEGG COMPOUND"} xref: CAS:50-67-9 {source="ChemIDplus"} xref: Gmelin:1861995 {source="Gmelin"} xref: HMDB:HMDB0000259 xref: KEGG:C00780 xref: KNApSAcK:C00001429 xref: LINCS:LSM-6589 xref: MetaCyc:SEROTONIN xref: PDBeChem:SRO xref: PMID:18593914 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:24136337 {source="Europe PMC"} xref: Reaxys:143524 {source="Reaxys"} xref: Wikipedia:Serotonin is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QZAYGJVTTNCVMB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "176.215" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "176.09496" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=CC(=CC=2C(=CNC12)CCN)O" xsd:string [Term] id: CHEBI:28792 name: erucic acid namespace: chebi_ontology alt_id: CHEBI:23275 alt_id: CHEBI:4836 def: "A docosenoic acid having a cis- double bond at C-13. It is found particularly in brassicas - it is a major component of mustard and rapeseed oils and is produced by broccoli, Brussels sprouts, kale, and wallflowers." [] subset: 3_STAR synonym: "(13Z)-13-docosenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(13Z)-docos-13-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(13Z)-Docosenoic acid" RELATED [KEGG_COMPOUND] synonym: "(Z)-13-docosenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(Z)-docos-13-enoic acid" RELATED [ChemIDplus] synonym: "13-cis-docosenoic acid" RELATED [ChemIDplus] synonym: "22:1omega9" RELATED [ChEBI] synonym: "C22:1n-9" RELATED [LIPID_MAPS] synonym: "cis-13-Docosenoic acid" RELATED [KEGG_COMPOUND] synonym: "cis-Delta(13)-docosenoic acid" RELATED [ChEBI] synonym: "cis-eruic acid" RELATED [LIPID_MAPS] synonym: "docos-13c-enoic acid" RELATED [ChEBI] synonym: "Erucasaeure" RELATED [ChEBI] synonym: "Erucic acid" EXACT [KEGG_COMPOUND] xref: Beilstein:1728049 {source="Beilstein"} xref: CAS:112-86-7 {source="ChemIDplus"} xref: CAS:112-86-7 {source="NIST Chemistry WebBook"} xref: CAS:112-86-7 {source="KEGG COMPOUND"} xref: Gmelin:177365 {source="Gmelin"} xref: HMDB:HMDB0002068 xref: KEGG:C08316 xref: KNApSAcK:C00001217 xref: LIPID_MAPS_instance:LMFA01030089 {source="LIPID MAPS"} xref: MetaCyc:CPD-14292 xref: PMID:1170010 {source="Europe PMC"} xref: PMID:7847331 {source="Europe PMC"} xref: Reaxys:1728049 {source="Reaxys"} xref: Wikipedia:Erucic_acid is_a: CHEBI:25413 ! monounsaturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H42O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DPUOLQHDNGRHBS-KTKRTIGZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "338.56770" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "338.31848" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC\\C=C/CCCCCCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:28794 name: coumarin namespace: chebi_ontology alt_id: CHEBI:101256 alt_id: CHEBI:23402 alt_id: CHEBI:3906 alt_id: CHEBI:41552 def: "A chromenone having the keto group located at the 2-position." [] subset: 3_STAR synonym: "1,2-Benzopyrone" RELATED [KEGG_COMPOUND] synonym: "2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone" RELATED [KEGG_COMPOUND] synonym: "2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone" RELATED [KEGG_COMPOUND] synonym: "2H-1-Benzopyran-2-one" RELATED [KEGG_COMPOUND] synonym: "2H-benzo[b]pyran-2-one" RELATED [NIST_Chemistry_WebBook] synonym: "2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "5,6-Benzo-2-pyrone" RELATED [KEGG_COMPOUND] synonym: "Benzo-a-pyrone" RELATED [KEGG_COMPOUND] synonym: "Benzo-alpha-pyrone" RELATED [KEGG_COMPOUND] synonym: "cis-o-Coumarinic acid lactone" RELATED [KEGG_COMPOUND] synonym: "coumarin" RELATED [] synonym: "Coumarine" RELATED [KEGG_COMPOUND] synonym: "Coumarinic anhydride" RELATED [KEGG_COMPOUND] synonym: "Cumarin" RELATED [KEGG_COMPOUND] synonym: "o-hydroxycinnamic acid delta-lactone" RELATED [NIST_Chemistry_WebBook] synonym: "o-Hydroxycinnamic acid lactone" RELATED [KEGG_COMPOUND] synonym: "Rattex" RELATED [KEGG_COMPOUND] synonym: "Tonka bean camphor" RELATED [KEGG_COMPOUND] xref: Beilstein:383644 {source="Beilstein"} xref: CAS:91-64-5 {source="ChemIDplus"} xref: CAS:91-64-5 {source="NIST Chemistry WebBook"} xref: CAS:91-64-5 {source="KEGG COMPOUND"} xref: Drug_Central:738 {source="DrugCentral"} xref: DrugBank:DB04665 xref: Gmelin:165222 {source="Gmelin"} xref: HMDB:HMDB0001218 xref: KEGG:C05851 xref: KEGG:D07751 xref: KNApSAcK:C00002460 xref: LINCS:LSM-2519 xref: MetaCyc:COUMARIN xref: PDBeChem:COU xref: PMID:16086027 {source="Europe PMC"} xref: PMID:16822524 {source="Europe PMC"} xref: PMID:17988284 {source="Europe PMC"} xref: PMID:19025869 {source="Europe PMC"} xref: PMID:20206186 {source="Europe PMC"} xref: PMID:21046436 {source="Europe PMC"} xref: PMID:21462332 {source="Europe PMC"} xref: PMID:21798343 {source="Europe PMC"} xref: PMID:28166217 {source="Europe PMC"} xref: PMID:8735869 {source="Europe PMC"} xref: Reaxys:383644 {source="Reaxys"} xref: Wikipedia:Coumarin is_a: CHEBI:26004 ! phenylpropanoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.14270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.145" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1OC2=CC=CC=C2C=C1" xsd:string [Term] id: CHEBI:28796 name: fructan namespace: chebi_ontology alt_id: CHEBI:24101 alt_id: CHEBI:6434 def: "Polysaccharides composed of fructose residues." [] subset: 3_STAR synonym: "(2,6-beta-D-Fructosyl)n" RELATED [KEGG_COMPOUND] synonym: "(2,6-beta-D-Fructosyl)n+1" RELATED [KEGG_COMPOUND] synonym: "2,6-beta-D-Fructan" RELATED [KEGG_COMPOUND] synonym: "beta-D-Fructan" RELATED [KEGG_COMPOUND] synonym: "Fructan" EXACT [KEGG_COMPOUND] synonym: "fructan" EXACT IUPAC_NAME [IUPAC] synonym: "fructans" RELATED [ChEBI] synonym: "Levan" RELATED [KEGG_COMPOUND] synonym: "Levan n" RELATED [KEGG_COMPOUND] synonym: "polyfructose" RELATED [ChemIDplus] xref: CAS:9013-95-0 {source="KEGG COMPOUND"} xref: CAS:9013-95-0 {source="ChemIDplus"} xref: KEGG:C01355 xref: KEGG:C06215 xref: KEGG:G10499 xref: KEGG:G10535 is_a: CDNO:0000008 ! insoluble dietary fibre is_a: CHEBI:18154 ! polysaccharide property_value: http://purl.obolibrary.org/obo/chebi/formula "(C6H10O5)n" xsd:string [Term] id: CHEBI:28802 name: flavonols namespace: chebi_ontology alt_id: CHEBI:13639 alt_id: CHEBI:24052 alt_id: CHEBI:71969 def: "Any hydroxyflavone in which is the ring hydrogen at position 3 of the heterocyclic ring is replaced by a hydroxy group." [] subset: 3_STAR synonym: "3-hydroxyflavones" RELATED [ChEBI] synonym: "a flavonol" RELATED [UniProt] synonym: "flavonols" RELATED [] xref: MetaCyc:Flavonols xref: Wikipedia:Flavonol is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15HO3R9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "229.16660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "228.99257" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1c(oc2c([*])c([*])c([*])c([*])c2c1=O)-c1c([*])c([*])c([*])c([*])c1[*]" xsd:string [Term] id: CHEBI:28808 name: mannan namespace: chebi_ontology alt_id: CHEBI:25159 alt_id: CHEBI:6684 subset: 3_STAR synonym: "Mannan" EXACT [KEGG_COMPOUND] synonym: "mannan" EXACT IUPAC_NAME [IUPAC] synonym: "mannans" RELATED [ChEBI] synonym: "Mannoglycan" RELATED [KEGG_COMPOUND] xref: CAS:52002-03-6 {source="KEGG COMPOUND"} xref: KEGG:C00464 xref: KEGG:G10542 xref: Wikipedia:Mannan is_a: CHEBI:61266 ! hemicellulose [Term] id: CHEBI:28814 name: piceatannol namespace: chebi_ontology alt_id: CHEBI:1364 alt_id: CHEBI:19862 alt_id: CHEBI:49817 def: "A stilbenol that is trans-stilbene in which one of the phenyl groups is substituted by hydroxy groups at positions 3 and 4, while the other phenyl group is substituted by hydroxy groups at positions 3 and 5." [] subset: 3_STAR synonym: "3,3',4'5-Tetrahydroxystilbene" RELATED [KEGG_COMPOUND] synonym: "3,5,3',4'-tetrahydroxystilbene" RELATED [ChemIDplus] synonym: "3-hydroxyresveratol" RELATED [ChemIDplus] synonym: "4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC] synonym: "4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,2-diol" RELATED [ChEBI] synonym: "Piceatannol" EXACT [KEGG_COMPOUND] synonym: "piceatannol" EXACT [UniProt] xref: Beilstein:1879860 {source="Beilstein"} xref: CAS:10083-24-6 {source="KEGG COMPOUND"} xref: CAS:10083-24-6 {source="ChemIDplus"} xref: DrugBank:DB08399 xref: HMDB:HMDB0004215 xref: KEGG:C05901 xref: KNApSAcK:C00002895 xref: LIPID_MAPS_instance:LMPK13090006 {source="LIPID MAPS"} xref: PDBeChem:PIT xref: PMID:10425214 {source="Europe PMC"} xref: PMID:10641182 {source="Europe PMC"} xref: PMID:11696049 {source="Europe PMC"} xref: PMID:12044809 {source="Europe PMC"} xref: PMID:15134373 {source="Europe PMC"} xref: PMID:16455243 {source="Europe PMC"} xref: PMID:17409035 {source="Europe PMC"} xref: PMID:17698806 {source="Europe PMC"} xref: PMID:18381677 {source="Europe PMC"} xref: PMID:19237510 {source="Europe PMC"} xref: PMID:19258424 {source="Europe PMC"} xref: PMID:19487074 {source="Europe PMC"} xref: PMID:19527681 {source="Europe PMC"} xref: PMID:20584749 {source="Europe PMC"} xref: PMID:23185430 {source="Europe PMC"} xref: PMID:23426871 {source="Europe PMC"} xref: PMID:23713607 {source="Europe PMC"} xref: PMID:23892029 {source="Europe PMC"} xref: PMID:24470348 {source="Europe PMC"} xref: PMID:24551719 {source="Europe PMC"} xref: PMID:24610083 {source="Europe PMC"} xref: PMID:24625210 {source="Europe PMC"} xref: PMID:24919577 {source="Europe PMC"} xref: PMID:25218158 {source="Europe PMC"} xref: PMID:25322988 {source="Europe PMC"} xref: PMID:25815690 {source="Europe PMC"} xref: PMID:25832644 {source="Europe PMC"} xref: PMID:25837778 {source="Europe PMC"} xref: PMID:26036705 {source="Europe PMC"} xref: PMID:26239705 {source="Europe PMC"} xref: PMID:26297476 {source="Europe PMC"} xref: PMID:26351210 {source="Europe PMC"} xref: PMID:26367737 {source="Europe PMC"} xref: PMID:28128482 {source="Europe PMC"} xref: Reaxys:1879860 {source="Reaxys"} xref: Wikipedia:Piceatannol is_a: CHEBI:26195 ! polyphenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H12O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CDRPUGZCRXZLFL-OWOJBTEDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "244.246" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "244.07356" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1=CC(\\C=C\\C2=CC=C(O)C(O)=C2)=CC(O)=C1" xsd:string [Term] id: CHEBI:28819 name: naringin namespace: chebi_ontology alt_id: CHEBI:25486 alt_id: CHEBI:545774 alt_id: CHEBI:566122 alt_id: CHEBI:7485 def: "A disaccharide derivative that is (S)-naringenin substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage." [] subset: 3_STAR synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Naringenin 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside]" RELATED [KEGG_COMPOUND] synonym: "Naringenin 7-O-alpha-L-rhamnosyl-(1->2)-beta-D-glucoside" RELATED [ChEBI] synonym: "Naringenin 7-O-neohesperidoside" RELATED [KEGG_COMPOUND] synonym: "Naringin" EXACT [KEGG_COMPOUND] synonym: "Naringoside" RELATED [ChemIDplus] xref: Beilstein:102012 {source="Beilstein"} xref: CAS:10236-47-2 {source="KEGG COMPOUND"} xref: CAS:10236-47-2 {source="ChemIDplus"} xref: HMDB:HMDB0002927 xref: KEGG:C09789 xref: KNApSAcK:C00000983 xref: LINCS:LSM-2038 xref: MetaCyc:NARINGIN xref: PMID:21636685 {source="Europe PMC"} xref: PMID:22847135 {source="Europe PMC"} xref: PMID:22965302 {source="Europe PMC"} xref: PMID:22985397 {source="Europe PMC"} xref: PMID:23111634 {source="Europe PMC"} xref: Reaxys:102012 {source="Reaxys"} xref: Wikipedia:Naringin is_a: CHEBI:5070 ! flavanone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H32O14" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DFPMSGMNTNDNHN-ZPHOTFPESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "580.53460" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "580.17921" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:28821 name: piperine namespace: chebi_ontology alt_id: CHEBI:12539 alt_id: CHEBI:21491 alt_id: CHEBI:7348 def: "A N-acylpiperidine that is piperidine substituted by a (1E,3E)-1-(1,3-benzodioxol-5-yl)-5-oxopenta-1,3-dien-5-yl group at the nitrogen atom. It is an alkaloid isolated from the plant Piper nigrum." [] subset: 3_STAR synonym: "(E,E)-1-piperoylpiperidine" RELATED [ChemIDplus] synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]piperidine" RELATED [ChemIDplus] synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-2,4-pentadienoyl]piperidine" RELATED [NIST_Chemistry_WebBook] synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]piperidine" EXACT IUPAC_NAME [IUPAC] synonym: "1-Piperoyl-piperidine" RELATED [KEGG_COMPOUND] synonym: "1-piperoylpiperidine" RELATED [NIST_Chemistry_WebBook] synonym: "N-[(E,E)-Piperoyl]piperidine" RELATED [KEGG_COMPOUND] synonym: "Piperine" EXACT [KEGG_COMPOUND] synonym: "piperine" EXACT [UniProt] synonym: "piperine" RELATED [] xref: Beilstein:90741 {source="Beilstein"} xref: CAS:94-62-2 {source="ChemIDplus"} xref: CAS:94-62-2 {source="NIST Chemistry WebBook"} xref: CAS:94-62-2 {source="KEGG COMPOUND"} xref: Gmelin:341351 {source="Gmelin"} xref: HMDB:HMDB0029377 xref: KEGG:C03882 xref: KNApSAcK:C00002065 xref: PMID:10575373 {source="Europe PMC"} xref: PMID:15531295 {source="Europe PMC"} xref: PMID:18639606 {source="Europe PMC"} xref: PMID:19110999 {source="Europe PMC"} xref: PMID:24272201 {source="Europe PMC"} xref: PMID:25645812 {source="Europe PMC"} xref: PMID:8347144 {source="Europe PMC"} xref: Reaxys:90741 {source="Reaxys"} xref: Wikipedia:Piperine is_a: CHEBI:22315 ! alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H19NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MXXWOMGUGJBKIW-YPCIICBESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "285.33770" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "285.13649" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(\\C=C\\C=C\\c1ccc2OCOc2c1)N1CCCCC1" xsd:string [Term] id: CHEBI:28822 name: icosanoic acid namespace: chebi_ontology alt_id: CHEBI:24763 alt_id: CHEBI:2798 def: "A C20 striaght-chain saturated fatty acid which forms a minor constituent of peanut (L. arachis) and corn oils. Used as an organic thin film in the production of liquid crystals for a wide variety of technical applications." [] subset: 3_STAR synonym: "arachic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Arachidic acid" RELATED [KEGG_COMPOUND] synonym: "arachidic acid" RELATED [] synonym: "arachidic acid" RELATED [NIST_Chemistry_WebBook] synonym: "arachidinic acid" RELATED [ChEBI] synonym: "Arachinsaeure" RELATED [ChEBI] synonym: "C20:0" RELATED [ChEBI] synonym: "CH3-[CH2]18-COOH" RELATED [IUPAC] synonym: "eicosanoic acid" RELATED [KEGG_COMPOUND] synonym: "icosanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "icosanoic acid" EXACT [KEGG_COMPOUND] synonym: "n-eicosanoic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1788211 {source="Beilstein"} xref: CAS:506-30-9 {source="NIST Chemistry WebBook"} xref: CAS:506-30-9 {source="KEGG COMPOUND"} xref: CAS:506-30-9 {source="ChemIDplus"} xref: Gmelin:854866 {source="Gmelin"} xref: HMDB:HMDB0002212 xref: KEGG:C06425 xref: KNApSAcK:C00001209 xref: LIPID_MAPS_instance:LMFA01010020 {source="LIPID MAPS"} xref: MetaCyc:ARACHIDIC_ACID xref: Patent:CN102352348 xref: Patent:WO2013000382 xref: PDBeChem:DCR xref: PMID:17279692 {source="Europe PMC"} xref: PMID:18036601 {source="Europe PMC"} xref: PMID:19908738 {source="Europe PMC"} xref: Reaxys:1788211 {source="Reaxys"} xref: Wikipedia:Arachidic_acid is_a: CHEBI:26607 ! saturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H40O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VKOBVWXKNCXXDE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "312.53040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "312.30283" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:28824 name: stigmasterol namespace: chebi_ontology alt_id: CHEBI:26774 alt_id: CHEBI:8195 def: "A 3beta-sterol that consists of 3beta-hydroxystigmastane having double bonds at the 5,6- and 22,23-positions." [] subset: 3_STAR synonym: "(22E)-stigmasta-5,22-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(3beta,22E)-stigmasta-5,22-dien-3-ol" RELATED [HMDB] synonym: "5,22-Cholestadien-24-ethyl-3beta-ol" RELATED [NIST_Chemistry_WebBook] synonym: "beta-stigmasterol" RELATED [NIST_Chemistry_WebBook] synonym: "phytosterol" RELATED [NIST_Chemistry_WebBook] synonym: "poriferasterol" RELATED [HMDB] synonym: "stigmasta-5,22-dien-3beta-ol" RELATED [NIST_Chemistry_WebBook] synonym: "Stigmasterol" EXACT [KEGG_COMPOUND] synonym: "stigmasterol" EXACT [UniProt] xref: Beilstein:2568182 {source="Beilstein"} xref: CAS:83-48-7 {source="ChemIDplus"} xref: CAS:83-48-7 {source="NIST Chemistry WebBook"} xref: CAS:83-48-7 {source="KEGG COMPOUND"} xref: HMDB:HMDB0000937 xref: KEGG:C05442 xref: KNApSAcK:C00003674 xref: KNApSAcK:C00023774 xref: LIPID_MAPS_instance:LMST01040123 {source="LIPID MAPS"} xref: PMID:13318319 {source="Europe PMC"} xref: PMID:13547565 {source="Europe PMC"} xref: Reaxys:2568182 {source="Reaxys"} xref: Wikipedia:Stigmasterol is_a: CHEBI:26125 ! phytosterols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H48O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HCXVJBMSMIARIN-PHZDYDNGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "412.69082" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "412.37052" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@@H](CC)C(C)C" xsd:string [Term] id: CHEBI:28837 name: octanoic acid namespace: chebi_ontology alt_id: CHEBI:25648 alt_id: CHEBI:3373 alt_id: CHEBI:44501 def: "A straight-chain saturated fatty acid that is heptane in which one of the hydrogens of a terminal methyl group has been replaced by a carboxy group. Octanoic acid is also known as caprylic acid." [] subset: 3_STAR synonym: "1-heptanecarboxylic acid" RELATED [ChemIDplus] synonym: "8:0" RELATED [ChEBI] synonym: "Acide octanoique" RELATED [ChemIDplus] synonym: "acide octanoique" RELATED INN [WHO_MedNet] synonym: "Acido octanoico" RELATED [ChemIDplus] synonym: "acido octanoico" RELATED INN [WHO_MedNet] synonym: "Acidum octanocium" RELATED [ChemIDplus] synonym: "acidum octanoicum" RELATED INN [WHO_MedNet] synonym: "C8:0" RELATED [ChEBI] synonym: "Caprylic acid" RELATED [KEGG_COMPOUND] synonym: "CH3-[CH2]6-COOH" RELATED [IUPAC] synonym: "Kaprylsaeure" RELATED [ChEBI] synonym: "n-caprylic acid" RELATED [ChemIDplus] synonym: "n-octanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-octoic acid" RELATED [ChemIDplus] synonym: "n-octylic acid" RELATED [ChemIDplus] synonym: "Octanoic acid" EXACT [KEGG_COMPOUND] synonym: "octanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "octanoic acid" RELATED INN [WHO_MedNet] synonym: "OCTANOIC ACID (CAPRYLIC ACID)" RELATED [PDBeChem] synonym: "Octansaeure" RELATED [ChEBI] synonym: "octoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Octylic acid" RELATED [KEGG_COMPOUND] xref: Beilstein:1747180 {source="Beilstein"} xref: CAS:124-07-2 {source="NIST Chemistry WebBook"} xref: CAS:124-07-2 {source="ChemIDplus"} xref: CAS:124-07-2 {source="KEGG COMPOUND"} xref: Drug_Central:3998 {source="DrugCentral"} xref: DrugBank:DB04519 xref: Gmelin:142966 {source="Gmelin"} xref: HMDB:HMDB0000482 xref: KEGG:C06423 xref: KEGG:D05220 xref: KNApSAcK:C00001231 xref: LIPID_MAPS_instance:LMFA01010008 {source="LIPID MAPS"} xref: MetaCyc:CPD-195 xref: PDBeChem:OCA xref: PMID:16162522 {source="Europe PMC"} xref: PMID:16872526 {source="Europe PMC"} xref: PMID:19096058 {source="Europe PMC"} xref: Reaxys:1747180 {source="Reaxys"} xref: Wikipedia:Caprylic_acid is_a: CHEBI:26607 ! saturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H16O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WWZKQHOCKIZLMA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "144.21140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "144.11503" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:28838 name: lutein namespace: chebi_ontology alt_id: CHEBI:27324 alt_id: CHEBI:43817 alt_id: CHEBI:6576 subset: 3_STAR synonym: "(3R,3'R,6'R)-beta,epsilon-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC] synonym: "(3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL" RELATED [PDBeChem] synonym: "Bo-Xan" RELATED [ChemIDplus] synonym: "E 161b" RELATED [ChEBI] synonym: "Lutein" EXACT [KEGG_COMPOUND] synonym: "lutein" EXACT [UniProt] synonym: "Xanthophyll" RELATED [KEGG_COMPOUND] xref: Beilstein:2068550 {source="Beilstein"} xref: CAS:127-40-2 {source="ChemIDplus"} xref: CAS:127-40-2 {source="KEGG COMPOUND"} xref: Drug_Central:4145 {source="DrugCentral"} xref: DrugBank:DB00137 xref: HMDB:HMDB0003233 xref: KEGG:C08601 xref: KNApSAcK:C00003776 xref: LIPID_MAPS_instance:LMPR01070274 {source="LIPID MAPS"} xref: MetaCyc:CPD1F-119 xref: PDBeChem:LUT xref: PMID:10714278 {source="Europe PMC"} xref: PMID:14670087 {source="Europe PMC"} xref: PMID:23543147 {source="Europe PMC"} xref: PMID:24451312 {source="Europe PMC"} xref: Reaxys:2068550 {source="Reaxys"} xref: Wikipedia:Lutein is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KBPHJBAIARWVSC-RGZFRNHPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "568.87144" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "568.42803" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" xsd:string [Term] id: CHEBI:28842 name: octadecanoic acid namespace: chebi_ontology alt_id: CHEBI:25631 alt_id: CHEBI:45710 def: "A C18 straight-chain saturated fatty acid component of many animal and vegetable lipids. As well as in the diet, it is used in hardening soaps, softening plastics and in making cosmetics, candles and plastics." [] subset: 3_STAR synonym: "18:0" RELATED [ChEBI] synonym: "acide octadecanoique" RELATED [ChEBI] synonym: "acide stearique" RELATED [ChEBI] synonym: "C18:0" RELATED [ChemIDplus] synonym: "CH3-[CH2]16-COOH" RELATED [IUPAC] synonym: "n-octadecanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Octadecanoic acid" EXACT [KEGG_COMPOUND] synonym: "octadecanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Octadecansaeure" RELATED [ChemIDplus] synonym: "octadecoic acid" RELATED [ChEBI] synonym: "Oktadekansaeure" RELATED [ChEBI] synonym: "STEARIC ACID" RELATED [PDBeChem] synonym: "stearic acid" RELATED [ChEBI] synonym: "stearic acid" RELATED [] synonym: "Stearinsaeure" RELATED [ChemIDplus] xref: Beilstein:608585 {source="Beilstein"} xref: CAS:57-11-4 {source="ChemIDplus"} xref: CAS:57-11-4 {source="NIST Chemistry WebBook"} xref: Drug_Central:4611 {source="DrugCentral"} xref: DrugBank:DB03193 xref: Gmelin:11738 {source="Gmelin"} xref: HMDB:HMDB0000827 xref: KEGG:C01530 xref: KEGG:D00119 xref: KNApSAcK:C00001238 xref: LIPID_MAPS_instance:LMFA01010018 {source="LIPID MAPS"} xref: MetaCyc:STEARIC_ACID xref: PDBeChem:STE xref: PMID:11425337 {source="Europe PMC"} xref: PMID:16448636 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:18982377 {source="Europe PMC"} xref: PMID:19468063 {source="Europe PMC"} xref: PMID:19838949 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: PMID:26884207 {source="Europe PMC"} xref: PMID:7763343 {source="Europe PMC"} xref: Reaxys:608585 {source="Reaxys"} xref: Wikipedia:Stearic_acid is_a: CHEBI:26607 ! saturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H36O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QIQXTHQIDYTFRH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.478" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "284.27153" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCCCCCCC)CCCCCCC(=O)O" xsd:string [Term] id: CHEBI:28853 name: isopimpinellin namespace: chebi_ontology alt_id: CHEBI:23815 alt_id: CHEBI:6040 subset: 3_STAR synonym: "4,9-dimethoxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC] synonym: "5,8-Dimethoxypsoralen" RELATED [KEGG_COMPOUND] synonym: "5,8-Dimethoxypsoralen" RELATED [ChemIDplus] synonym: "5,8-Dimethoxypsoralene" RELATED [ChemIDplus] synonym: "Isopimpinellin" EXACT [KEGG_COMPOUND] synonym: "isopimpinellin" EXACT [UniProt] synonym: "isopimpinellin" RELATED [] xref: Beilstein:262337 {source="Beilstein"} xref: CAS:482-27-9 {source="KEGG COMPOUND"} xref: KNApSAcK:C00000583 xref: LINCS:LSM-25618 is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DFMAXQKDIGCMTL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "246.21550" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "246.05282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1c2ccoc2c(OC)c2oc(=O)ccc12" xsd:string [Term] id: CHEBI:28866 name: tetracosanoic acid namespace: chebi_ontology alt_id: CHEBI:25467 alt_id: CHEBI:26892 alt_id: CHEBI:6458 def: "A C24 straight-chain saturated fatty acid." [] subset: 3_STAR synonym: "CH3-[CH2]22-COOH" RELATED [IUPAC] synonym: "Lignoceric acid" RELATED [KEGG_COMPOUND] synonym: "lignoceric acid" RELATED [] synonym: "Lignozerinsaeure" RELATED [ChEBI] synonym: "n-tetracosanoic acid" RELATED [ChEBI] synonym: "tetracosanic acid" RELATED [ChEBI] synonym: "Tetracosanoic acid" EXACT [KEGG_COMPOUND] synonym: "tetracosanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Tetracosansaeure" RELATED [ChEBI] synonym: "tetracosoic acid" RELATED [ChEBI] synonym: "tetraeicosanoic acid" RELATED [ChEBI] synonym: "tetraicosanoic acid" RELATED [ChEBI] xref: Beilstein:1728237 {source="Beilstein"} xref: CAS:557-59-5 {source="ChemIDplus"} xref: CAS:557-59-5 {source="KEGG COMPOUND"} xref: CAS:557-59-5 {source="NIST Chemistry WebBook"} xref: Gmelin:107095 {source="Gmelin"} xref: HMDB:HMDB0002003 xref: KEGG:C08320 xref: KNApSAcK:C00001223 xref: LIPID_MAPS_instance:LMFA01010024 {source="LIPID MAPS"} xref: MetaCyc:TETRACOSANOATE xref: PMID:21781003 {source="Europe PMC"} xref: PMID:23019902 {source="Europe PMC"} xref: PMID:23157011 {source="Europe PMC"} xref: PMID:23394615 {source="Europe PMC"} xref: PMID:23871298 {source="Europe PMC"} xref: PMID:24491713 {source="Europe PMC"} xref: PMID:3174658 {source="Europe PMC"} xref: Reaxys:1728237 {source="Reaxys"} xref: Wikipedia:Lignoceric_acid is_a: CHEBI:26607 ! saturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H48O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QZZGJDVWLFXDLK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "368.63670" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "368.36543" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCCCCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:28869 name: menadione namespace: chebi_ontology alt_id: CHEBI:27304 alt_id: CHEBI:46306 alt_id: CHEBI:6747 def: "A member of the class of 1,4-naphthoquinones that is 1,4-naphthoquinone which is substituted at position 2 by a methyl group. It is used as a nutritional supplement and for the treatment of hypoprothrombinemia." [] subset: 3_STAR synonym: "2-methyl-1,4-naphthalenedione" RELATED [ChemIDplus] synonym: "2-Methyl-1,4-naphthochinon" RELATED [ChemIDplus] synonym: "2-methyl-1,4-naphthoquinone" RELATED [KEGG_COMPOUND] synonym: "2-methylnaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC] synonym: "2-methylnaphthoquinone" RELATED [ChemIDplus] synonym: "3-methyl-1,4-naphthoquinone" RELATED [ChemIDplus] synonym: "Aquakay" RELATED BRAND_NAME [ChemIDplus] synonym: "Aquinone" RELATED BRAND_NAME [ChemIDplus] synonym: "Hemodal" RELATED BRAND_NAME [ChemIDplus] synonym: "Kappaxin" RELATED BRAND_NAME [KEGG_DRUG] synonym: "menadion" RELATED [ChemIDplus] synonym: "MENADIONE" EXACT [PDBeChem] synonym: "Menadione" EXACT [KEGG_COMPOUND] synonym: "menadione" EXACT [UniProt] synonym: "menaphthon" RELATED [ChemIDplus] synonym: "menaphthone" RELATED [ChemIDplus] synonym: "menaquinone" RELATED [ChemIDplus] synonym: "menaquinone 0" RELATED [ChemIDplus] synonym: "vitamin K3" RELATED [ChEBI] synonym: "vitamin K3" RELATED [ChemIDplus] xref: CAS:58-27-5 {source="NIST Chemistry WebBook"} xref: CAS:58-27-5 {source="ChemIDplus"} xref: CAS:58-27-5 {source="KEGG COMPOUND"} xref: Chemspider:3915 xref: Drug_Central:1683 {source="DrugCentral"} xref: DrugBank:DB00170 xref: FooDB:FDB000953 xref: HMDB:HMDB0001892 xref: KEGG:C05377 xref: KEGG:D02335 xref: LINCS:LSM-3755 xref: MetaCyc:CPD-3766 xref: PDBeChem:VK3 xref: PMID:10433694 {source="Europe PMC"} xref: PMID:11372776 {source="Europe PMC"} xref: PMID:12665684 {source="Europe PMC"} xref: PMID:12895502 {source="Europe PMC"} xref: PMID:13779073 {source="Europe PMC"} xref: PMID:15052609 {source="Europe PMC"} xref: PMID:15265851 {source="Europe PMC"} xref: PMID:15613473 {source="Europe PMC"} xref: PMID:15722567 {source="Europe PMC"} xref: PMID:16109308 {source="Europe PMC"} xref: PMID:16140270 {source="Europe PMC"} xref: PMID:16469140 {source="Europe PMC"} xref: PMID:1650428 {source="Europe PMC"} xref: PMID:1697141 {source="Europe PMC"} xref: PMID:1857739 {source="Europe PMC"} xref: PMID:18698499 {source="Europe PMC"} xref: PMID:19593550 {source="Europe PMC"} xref: PMID:19766112 {source="Europe PMC"} xref: PMID:2064595 {source="Europe PMC"} xref: PMID:2333843 {source="Europe PMC"} xref: PMID:28166217 {source="Europe PMC"} xref: PMID:30119016 {source="Europe PMC"} xref: PMID:30609653 {source="Europe PMC"} xref: PMID:3083821 {source="Europe PMC"} xref: PMID:31238027 {source="Europe PMC"} xref: PMID:31520616 {source="Europe PMC"} xref: PMID:31701430 {source="Europe PMC"} xref: PMID:32630491 {source="Europe PMC"} xref: PMID:32798378 {source="Europe PMC"} xref: PMID:33227312 {source="Europe PMC"} xref: PMID:33800926 {source="Europe PMC"} xref: PMID:33901557 {source="Europe PMC"} xref: PMID:33945810 {source="Europe PMC"} xref: PMID:34040527 {source="Europe PMC"} xref: PMID:8785182 {source="Europe PMC"} xref: PMID:9010592 {source="Europe PMC"} xref: PMID:9380028 {source="Europe PMC"} xref: Reaxys:1908453 {source="Reaxys"} xref: Wikipedia:Menadione is_a: CHEBI:28384 ! vitamin K property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H8O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MJVAVZPDRWSRRC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "172.183" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "172.05243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1=CC(=O)C2=C(C=CC=C2)C1=O" xsd:string [Term] id: CHEBI:28874 name: phosphatidylinositol namespace: chebi_ontology alt_id: CHEBI:18877 alt_id: CHEBI:494 def: "Any glycerophosphoinositol having one phosphatidyl group esterified to one of the hydroxy groups of inositol." [] subset: 3_STAR synonym: "phosphatidylinositols" RELATED [ChEBI] synonym: "PI" RELATED [ChEBI] synonym: "PtdIns" RELATED [ChEBI] xref: DrugBank:DB02144 xref: PMID:15634688 {source="Europe PMC"} xref: PMID:15967713 {source="Europe PMC"} xref: PMID:17417879 {source="Europe PMC"} xref: PMID:18189424 {source="Europe PMC"} xref: PMID:19456874 {source="Europe PMC"} xref: PMID:23015060 {source="Europe PMC"} xref: PMID:23118092 {source="Europe PMC"} xref: Wikipedia:Phosphatidylinositol is_a: CHEBI:16247 ! phospholipid is_a: CHEBI:190516 ! organic phosphate compound [Term] id: CHEBI:28875 name: tetradecanoic acid namespace: chebi_ontology alt_id: CHEBI:26897 alt_id: CHEBI:278516 alt_id: CHEBI:44232 alt_id: CHEBI:7056 alt_id: CHEBI:73168 def: "A straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat." [] subset: 3_STAR synonym: "1-tetradecanecarboxylic acid" RELATED [ChEBI] synonym: "14" RELATED [ChEBI] synonym: "14:0" RELATED [ChEBI] synonym: "14:00" RELATED [ChEBI] synonym: "acide tetradecanoique" RELATED [ChEBI] synonym: "C14" RELATED [ChEBI] synonym: "CH3-[CH2]12-COOH" RELATED [IUPAC] synonym: "MYRISTIC ACID" RELATED [PDBeChem] synonym: "Myristic acid" RELATED [KEGG_COMPOUND] synonym: "myristic acid" EXACT IUPAC_NAME [IUPAC] synonym: "myristic acid" RELATED [] synonym: "Myristinsaeure" RELATED [ChEBI] synonym: "n-Tetradecan-1-oic acid" RELATED [ChemIDplus] synonym: "n-tetradecanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-Tetradecoic acid" RELATED [ChemIDplus] synonym: "Tetradecanoic acid" EXACT [KEGG_COMPOUND] synonym: "tetradecoic acid" RELATED [ChEBI] xref: Beilstein:508624 {source="Beilstein"} xref: CAS:544-63-8 {source="ChemIDplus"} xref: CAS:544-63-8 {source="NIST Chemistry WebBook"} xref: CAS:544-63-8 {source="KEGG COMPOUND"} xref: DrugBank:DB08231 xref: Gmelin:242115 {source="Gmelin"} xref: HMDB:HMDB0000806 xref: KEGG:C06424 xref: KNApSAcK:C00001228 xref: LIPID_MAPS_instance:LMFA01010014 {source="LIPID MAPS"} xref: MetaCyc:CPD-7836 xref: PDBeChem:MYR xref: PMID:13129458 {source="Europe PMC"} xref: PMID:15149689 {source="ChEMBL"} xref: PMID:16509590 {source="ChEMBL"} xref: PMID:16554156 {source="ChEMBL"} xref: PMID:19154695 {source="Europe PMC"} xref: PMID:19761868 {source="Europe PMC"} xref: PMID:19786012 {source="Europe PMC"} xref: PMID:19902021 {source="Europe PMC"} xref: PMID:19955401 {source="Europe PMC"} xref: PMID:20634506 {source="Europe PMC"} xref: PMID:20920594 {source="Europe PMC"} xref: PMID:21955528 {source="Europe PMC"} xref: PMID:22030224 {source="Europe PMC"} xref: PMID:27206979 {source="Europe PMC"} xref: PMID:28600633 {source="Europe PMC"} xref: PMID:6802973 {source="ChEMBL"} xref: Reaxys:508624 {source="Reaxys"} xref: Wikipedia:Myristic_acid is_a: CHEBI:26607 ! saturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H28O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TUNFSRHWOTWDNC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "228.37090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "228.20893" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:28917 name: dihydromyricetin namespace: chebi_ontology alt_id: CHEBI:23755 alt_id: CHEBI:4576 def: "A hexahydroxyflavanone that is the 2,3-dihydro derivative of myricetin." [] subset: 3_STAR synonym: "ampelopsin" RELATED [ChEBI] synonym: "rel-(2R,3R)-3,5,7,3',4',5'-hexahydroxyflavanone" RELATED [ChEBI] synonym: "rel-(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:4269977 {source="Beilstein"} is_a: CHEBI:192500 ! flavanonol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KJXSIXMJHKAJOD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "320.25100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "320.05322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1C(Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1" xsd:string [Term] id: CHEBI:28927 name: sakuranetin namespace: chebi_ontology alt_id: CHEBI:25487 alt_id: CHEBI:8999 def: "A flavonoid phytoalexin that is (S)-naringenin in which the hydroxy group at position 7 is replaced by a methoxy group." [] subset: 3_STAR synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-sakuranetin" RELATED [UniProt] synonym: "(S)-(-)-4',5-dihydroxy-7-methoxyflavanone" RELATED [ChemIDplus] synonym: "(S)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "4',5-dihydroxy-7-methoxyflavanone" RELATED [IUPHAR] synonym: "5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one" RELATED [IUPHAR] synonym: "Naringenin 7-methyl ether" RELATED [KEGG_COMPOUND] synonym: "Sakuranetin" EXACT [KEGG_COMPOUND] xref: Beilstein:92466 {source="Beilstein"} xref: CAS:2957-21-3 {source="ChemIDplus"} xref: CAS:2957-21-3 {source="KEGG COMPOUND"} xref: HMDB:HMDB0030090 xref: KEGG:C09833 xref: KNApSAcK:C00000999 xref: LIPID_MAPS_instance:LMPK12140571 {source="LIPID MAPS"} xref: MetaCyc:CPD-7079 xref: PDBeChem:SAK xref: PMID:18522800 {source="Europe PMC"} xref: PMID:22148193 {source="Europe PMC"} xref: PMID:22512738 {source="Europe PMC"} xref: PMID:22895058 {source="Europe PMC"} xref: PMID:23170811 {source="Europe PMC"} xref: Reaxys:92466 {source="Reaxys"} xref: Wikipedia:Sakuranetin is_a: CHEBI:5070 ! flavanone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H14O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DJOJDHGQRNZXQQ-AWEZNQCLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "286.27936" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.08412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1" xsd:string [Term] id: CHEBI:28934 name: vitamin D2 namespace: chebi_ontology alt_id: CHEBI:10007 alt_id: CHEBI:23937 def: "A vitamin D supplement and has been isolated from alfalfa." [] subset: 3_STAR synonym: "(+)-vitamin D2" RELATED [ChemIDplus] synonym: "(3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" RELATED [NIST_Chemistry_WebBook] synonym: "(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol" RELATED [LIPID_MAPS] synonym: "(5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" RELATED [JCBN] synonym: "activated ergosterol" RELATED [ChemIDplus] synonym: "Buco-D" RELATED BRAND_NAME [ChemIDplus] synonym: "calciferol" RELATED [ChemIDplus] synonym: "Decaps" RELATED BRAND_NAME [ChemIDplus] synonym: "Dee-Ron" RELATED BRAND_NAME [ChemIDplus] synonym: "Deltalin" RELATED BRAND_NAME [ChemIDplus] synonym: "Diactol" RELATED BRAND_NAME [ChemIDplus] synonym: "Doral" RELATED BRAND_NAME [ChemIDplus] synonym: "Drisdol" RELATED BRAND_NAME [KEGG_DRUG] synonym: "ercalciol" RELATED [JCBN] synonym: "ergocalciferol" RELATED INN [WHO_MedNet] synonym: "ergocalciferolum" RELATED INN [WHO_MedNet] synonym: "Ertron" RELATED BRAND_NAME [ChemIDplus] synonym: "Geltabs" RELATED BRAND_NAME [ChemIDplus] synonym: "oleovitamin D2" RELATED [NIST_Chemistry_WebBook] synonym: "Ostelin" RELATED BRAND_NAME [ChemIDplus] synonym: "Radiostol" RELATED BRAND_NAME [ChemIDplus] synonym: "Radsterin" RELATED BRAND_NAME [ChemIDplus] synonym: "Rodine C" RELATED BRAND_NAME [ChemIDplus] synonym: "Rodinec" RELATED BRAND_NAME [ChemIDplus] synonym: "Sterogyl" RELATED BRAND_NAME [ChemIDplus] synonym: "Vio-D" RELATED BRAND_NAME [ChemIDplus] synonym: "Viosterol" RELATED BRAND_NAME [ChemIDplus] synonym: "Vitamin D2" EXACT [KEGG_COMPOUND] synonym: "vitamin D2" EXACT [UniProt] synonym: "Vitamina D2" RELATED [ChEBI] synonym: "Vitavel-D" RELATED BRAND_NAME [ChemIDplus] xref: AGR:IND605848433 {source="Europe PMC"} xref: Beilstein:1916682 {source="Beilstein"} xref: CAS:50-14-6 {source="KEGG COMPOUND"} xref: CAS:50-14-6 {source="NIST Chemistry WebBook"} xref: CAS:50-14-6 {source="ChemIDplus"} xref: Chemspider:4444351 xref: Drug_Central:2838 {source="DrugCentral"} xref: DrugBank:DB00153 xref: FooDB:FDB012811 xref: Gmelin:1310395 {source="Gmelin"} xref: HMDB:HMDB0000900 xref: KEGG:C05441 xref: KEGG:D00187 xref: LIPID_MAPS_instance:LMST03010001 {source="LIPID MAPS"} xref: MetaCyc:VITAMIN_D2 xref: Patent:US1680818 xref: Patent:US1871136 xref: Patent:US1902785 xref: Patent:US2030792 xref: PDBeChem:D2V xref: PMCID:PMC6578466 {source="Europe PMC"} xref: PMID:24362707 {source="Europe PMC"} xref: PMID:24780068 {source="Europe PMC"} xref: PMID:24854739 {source="Europe PMC"} xref: PMID:31199458 {source="Europe PMC"} xref: PMID:31614966 {source="Europe PMC"} xref: PMID:31987498 {source="Europe PMC"} xref: PMID:32784944 {source="Europe PMC"} xref: PMID:34302325 {source="Europe PMC"} xref: PPDB:107 xref: Wikipedia:Ergocalciferol is_a: CHEBI:27300 ! vitamin D property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H44O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MECHNRXZTMCUDQ-RKHKHRCZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "396.659" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "396.33922" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)\\C=C\\[C@H](C)C(C)C" xsd:string [Term] id: CHEBI:28940 name: calciol namespace: chebi_ontology alt_id: CHEBI:10008 alt_id: CHEBI:23170 alt_id: CHEBI:46283 def: "A hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D3, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone." [] subset: 3_STAR synonym: "(+)-vitamin D3" RELATED [NIST_Chemistry_WebBook] synonym: "(1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL" RELATED [PDBeChem] synonym: "(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol" RELATED [NIST_Chemistry_WebBook] synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-trien-3-ol" RELATED [JCBN] synonym: "activated 7-dehydrocholesterol" RELATED [ChemIDplus] synonym: "calciol" EXACT [JCBN] synonym: "calciol" EXACT [UniProt] synonym: "CC" RELATED [ChemIDplus] synonym: "Cholecalciferol" RELATED [KEGG_COMPOUND] synonym: "colecalciferol" RELATED [ChemIDplus] synonym: "Delta-D" RELATED BRAND_NAME [KEGG_DRUG] synonym: "oleovitamin D3" RELATED [NIST_Chemistry_WebBook] synonym: "Vitamin D3" RELATED [KEGG_COMPOUND] synonym: "Vitamin D3" RELATED [LIPID_MAPS] synonym: "vitamin D3" RELATED [ChEBI] xref: Beilstein:2339331 {source="Beilstein"} xref: CAS:67-97-0 {source="ChemIDplus"} xref: CAS:67-97-0 {source="NIST Chemistry WebBook"} xref: CAS:67-97-0 {source="KEGG COMPOUND"} xref: Drug_Central:2840 {source="DrugCentral"} xref: DrugBank:DB00169 xref: Gmelin:1267613 {source="Gmelin"} xref: HMDB:HMDB0000876 xref: KEGG:C05443 xref: KEGG:D00188 xref: LIPID_MAPS_instance:LMST03020000 {source="LIPID MAPS"} xref: LIPID_MAPS_instance:LMST03020001 {source="LIPID MAPS"} xref: PDBeChem:VD3 xref: PMID:10347174 {source="Europe PMC"} xref: PMID:11493580 {source="Europe PMC"} xref: PMID:12174089 {source="Europe PMC"} xref: PMID:12955389 {source="Europe PMC"} xref: PMID:15214747 {source="Europe PMC"} xref: PMID:15876428 {source="Europe PMC"} xref: PMID:16886665 {source="Europe PMC"} xref: PMID:17156784 {source="Europe PMC"} xref: PMID:184223 {source="Europe PMC"} xref: PMID:19817701 {source="Europe PMC"} xref: PMID:23964472 {source="Europe PMC"} xref: PMID:24304198 {source="Europe PMC"} xref: PMID:2838261 {source="Europe PMC"} xref: PMID:2997282 {source="Europe PMC"} xref: PMID:3494111 {source="Europe PMC"} xref: PMID:6265326 {source="Europe PMC"} xref: PMID:9627702 {source="Europe PMC"} xref: PPDB:160 xref: Reaxys:2339331 {source="Reaxys"} xref: Wikipedia:Cholecalciferol is_a: CHEBI:73558 ! D3 vitamins property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H44O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QYSXJUFSXHHAJI-YRZJJWOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "384.63766" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "384.33922" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)C" xsd:string [Term] id: CHEBI:28941 name: docosanoic acid namespace: chebi_ontology alt_id: CHEBI:25463 alt_id: CHEBI:3003 def: "A straight-chain, C22, long-chain saturated fatty acid." [] subset: 3_STAR synonym: "1-docosanoic acid" RELATED [ChEBI] synonym: "Behenic acid" RELATED [KEGG_COMPOUND] synonym: "behenic acid" RELATED [] synonym: "Behensaeure" RELATED [ChEBI] synonym: "CH3-[CH2]20-COOH" RELATED [IUPAC] synonym: "docosanic acid" RELATED [ChEBI] synonym: "Docosanoate" RELATED [KEGG_COMPOUND] synonym: "Docosanoic acid" EXACT [KEGG_COMPOUND] synonym: "docosanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Docosansaeure" RELATED [ChEBI] synonym: "docosoic acid" RELATED [ChEBI] synonym: "Dokosansaeure" RELATED [ChEBI] synonym: "Heneicosansaeure" RELATED [ChEBI] synonym: "n-docosanoic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1792887 {source="Beilstein"} xref: CAS:112-85-6 {source="KEGG COMPOUND"} xref: CAS:112-85-6 {source="ChemIDplus"} xref: CAS:112-85-6 {source="NIST Chemistry WebBook"} xref: Chemspider:7923 xref: Drug_Central:3855 {source="DrugCentral"} xref: FooDB:FDB005830 xref: Gmelin:232293 {source="Gmelin"} xref: HMDB:HMDB0000944 xref: KEGG:C08281 xref: KNApSAcK:C00001211 xref: LIPID_MAPS_instance:LMFA01010022 {source="LIPID MAPS"} xref: PDBeChem:EO3 xref: PMID:11124748 {source="Europe PMC"} xref: PMID:12357383 {source="Europe PMC"} xref: PMID:15716582 {source="Europe PMC"} xref: PMID:20565070 {source="Europe PMC"} xref: PMID:32601219 {source="Europe PMC"} xref: Reaxys:1792887 {source="Reaxys"} xref: Wikipedia:Behenic_acid is_a: CHEBI:26607 ! saturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H44O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UKMSUNONTOPOIO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "340.592" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "340.33413" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:28946 name: theobromine namespace: chebi_ontology alt_id: CHEBI:26939 alt_id: CHEBI:39914 alt_id: CHEBI:9521 def: "A dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator." [] subset: 3_STAR synonym: "3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione" RELATED [NIST_Chemistry_WebBook] synonym: "3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC] synonym: "3,7-dimethylpurine-2,6-dione" RELATED [DrugBank] synonym: "3,7-Dimethylxanthine" RELATED [KEGG_COMPOUND] synonym: "3,7-dimethylxanthine" RELATED [ChEBI] synonym: "Theobromin" RELATED [ChEBI] synonym: "THEOBROMINE" EXACT [PDBeChem] synonym: "Theobromine" EXACT [KEGG_COMPOUND] synonym: "theobromine" EXACT [ChEBI] synonym: "theobromine" EXACT [UniProt] xref: Beilstein:16464 {source="Beilstein"} xref: CAS:83-67-0 {source="ChemIDplus"} xref: CAS:83-67-0 {source="KEGG COMPOUND"} xref: CAS:83-67-0 {source="NIST Chemistry WebBook"} xref: Drug_Central:2618 {source="DrugCentral"} xref: DrugBank:DB01412 xref: Gmelin:143367 {source="Gmelin"} xref: HMDB:HMDB0002825 xref: KEGG:C07480 xref: KNApSAcK:C00001509 xref: LINCS:LSM-5483 xref: MetaCyc:3-7-DIMETHYLXANTHINE xref: PDBeChem:37T xref: PMID:10456233 {source="Europe PMC"} xref: PMID:11600064 {source="Europe PMC"} xref: PMID:16979558 {source="Europe PMC"} xref: PMID:18632476 {source="Europe PMC"} xref: PMID:18964243 {source="Europe PMC"} xref: PMID:19018565 {source="Europe PMC"} xref: PMID:21839757 {source="Europe PMC"} xref: PMID:21871761 {source="Europe PMC"} xref: PMID:22751681 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:22824731 {source="Europe PMC"} xref: PMID:22866022 {source="Europe PMC"} xref: PMID:23094271 {source="Europe PMC"} xref: PMID:23236361 {source="Europe PMC"} xref: PMID:28166217 {source="Europe PMC"} xref: PMID:9468592 {source="Europe PMC"} xref: Reaxys:16464 {source="Reaxys"} xref: Wikipedia:Theobromine is_a: CHEBI:22315 ! alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H8N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YAPQBXQYLJRXSA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.16418" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06473" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cn1cnc2n(C)c(=O)[nH]c(=O)c12" xsd:string [Term] id: CHEBI:29016 name: arginine namespace: chebi_ontology alt_id: CHEBI:22616 alt_id: CHEBI:2643 def: "An alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group." [] subset: 3_STAR synonym: "2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC] synonym: "2-amino-5-guanidinopentanoic acid" RELATED [JCBN] synonym: "2-Amino-5-guanidinovaleric acid" RELATED [KEGG_COMPOUND] synonym: "Arginin" RELATED [ChEBI] synonym: "Arginine" EXACT [KEGG_COMPOUND] synonym: "arginine" EXACT IUPAC_NAME [IUPAC] synonym: "Harg" RELATED [IUPAC] xref: Beilstein:1725411 {source="Beilstein"} xref: CAS:7200-25-1 {source="ChemIDplus"} xref: KEGG:C02385 xref: PMID:10848923 {source="Europe PMC"} xref: Reaxys:1725411 {source="Reaxys"} xref: Wikipedia:L-Arginine is_a: CHEBI:33709 ! amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODKSFYDXXFIFQN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "174.20112" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "174.11168" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CCCNC(N)=N)C(O)=O" xsd:string [Term] id: CHEBI:29033 name: iron(2+) namespace: chebi_ontology alt_id: CHEBI:13319 alt_id: CHEBI:13321 alt_id: CHEBI:21129 alt_id: CHEBI:24876 alt_id: CHEBI:34754 alt_id: CHEBI:49599 subset: 3_STAR synonym: "FE (II) ION" RELATED [PDBeChem] synonym: "Fe(2+)" RELATED [UniProt] synonym: "Fe(II)" RELATED [KEGG_COMPOUND] synonym: "Fe2+" RELATED [KEGG_COMPOUND] synonym: "Ferrous ion" RELATED [KEGG_COMPOUND] synonym: "iron ion(2+)" RELATED [ChemIDplus] synonym: "Iron(2+)" EXACT [KEGG_COMPOUND] synonym: "iron(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "iron(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "iron(II) cation" EXACT IUPAC_NAME [IUPAC] xref: CAS:15438-31-0 {source="ChemIDplus"} xref: Gmelin:6845 {source="Gmelin"} xref: KEGG:C14818 xref: PDBeChem:FE2 is_a: CDNO:0000026 ! dietary iron property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Fe" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Fe/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CWYNVVGOOAEACU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "55.84500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "55.93384" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Fe++]" xsd:string [Term] id: CHEBI:29036 name: copper(2+) namespace: chebi_ontology alt_id: CHEBI:20882 alt_id: CHEBI:23380 alt_id: CHEBI:49550 def: "An ion of copper carrying a double positive charge." [] subset: 3_STAR synonym: "COPPER (II) ION" RELATED [PDBeChem] synonym: "copper(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "copper(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "copper(II) cation" EXACT IUPAC_NAME [IUPAC] synonym: "copper(II) cation" RELATED [ChEBI] synonym: "copper, ion (Cu2+)" RELATED [ChemIDplus] synonym: "Cu(2+)" RELATED [UniProt] synonym: "Cu(II)" RELATED [ChEBI] synonym: "Cu2+" RELATED [ChEBI] synonym: "cupric ion" RELATED [ChEBI] xref: CAS:15158-11-9 {source="ChemIDplus"} xref: Gmelin:6855 {source="Gmelin"} xref: PDBeChem:CU xref: PMID:23900424 {source="Europe PMC"} xref: PMID:24168430 {source="Europe PMC"} xref: Reaxys:3587177 {source="Reaxys"} is_a: CDNO:0000023 ! dietary copper property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cu" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cu/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JPVYNHNXODAKFH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "63.54600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "62.92850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cu++]" xsd:string [Term] id: CHEBI:29041 name: manganese(3+) namespace: chebi_ontology alt_id: CHEBI:13383 alt_id: CHEBI:21436 alt_id: CHEBI:25157 alt_id: CHEBI:49743 subset: 3_STAR synonym: "MANGANESE (III) ION" RELATED [PDBeChem] synonym: "manganese(3+)" EXACT IUPAC_NAME [IUPAC] synonym: "manganese(3+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "manganese(3+), ion" RELATED [ChemIDplus] synonym: "manganese(III) cation" EXACT IUPAC_NAME [IUPAC] synonym: "manganic ion" RELATED [ChEBI] synonym: "Mn(3+)" RELATED [UniProt] synonym: "Mn(3+)" RELATED [IUPAC] xref: CAS:14546-48-6 {source="ChemIDplus"} xref: Gmelin:15999 {source="Gmelin"} xref: PDBeChem:MN3 is_a: CDNO:0000027 ! dietary manganese property_value: http://purl.obolibrary.org/obo/chebi/charge "+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Mn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Mn/q+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MMIPFLVOWGHZQD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "54.93805" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "54.93640" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Mn+3]" xsd:string [Term] id: CHEBI:29073 name: L-ascorbic acid namespace: chebi_ontology alt_id: CHEBI:21240 alt_id: CHEBI:2868 alt_id: CHEBI:40892 alt_id: CHEBI:43473 def: "The L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate." [] subset: 3_STAR synonym: "(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "acide ascorbique" RELATED INN [ChemIDplus] synonym: "acido ascorbico" RELATED INN [ChemIDplus] synonym: "acidum ascorbicum" RELATED INN [ChemIDplus] synonym: "acidum ascorbinicum" RELATED [ChemIDplus] synonym: "Ascoltin" RELATED BRAND_NAME [KEGG_DRUG] synonym: "ASCORBIC ACID" RELATED [PDBeChem] synonym: "Ascorbic acid" RELATED [KEGG_COMPOUND] synonym: "ascorbic acid" RELATED INN [KEGG_DRUG] synonym: "Ascorbicap" RELATED [KEGG_DRUG] synonym: "Ascorbinsaeure" RELATED [ChEBI] synonym: "E 300" RELATED [ChEBI] synonym: "E-300" RELATED [ChEBI] synonym: "E300" RELATED [ChEBI] synonym: "L-(+)-ascorbic acid" RELATED [NIST_Chemistry_WebBook] synonym: "L-Ascorbate" RELATED [KEGG_COMPOUND] synonym: "L-Ascorbic acid" EXACT [KEGG_COMPOUND] synonym: "L-threo-hex-2-enono-1,4-lactone" EXACT IUPAC_NAME [IUPAC] synonym: "Vitamin C" RELATED [KEGG_COMPOUND] xref: Beilstein:84272 {source="Beilstein"} xref: BPDB:2405 xref: CAS:50-81-7 {source="KEGG COMPOUND"} xref: CAS:50-81-7 {source="ChemIDplus"} xref: CAS:50-81-7 {source="NIST Chemistry WebBook"} xref: Drug_Central:4072 {source="DrugCentral"} xref: DrugBank:DB00126 xref: Gmelin:4087 {source="Gmelin"} xref: HMDB:HMDB0000044 xref: KEGG:C00072 xref: KEGG:D00018 xref: KNApSAcK:C00001179 xref: MetaCyc:ASCORBATE xref: PDBeChem:ASC xref: PMID:10799361 {source="Europe PMC"} xref: PMID:12180551 {source="Europe PMC"} xref: PMID:12569111 {source="Europe PMC"} xref: PMID:15917019 {source="Europe PMC"} xref: PMID:15925292 {source="Europe PMC"} xref: PMID:15949874 {source="Europe PMC"} xref: PMID:16425787 {source="Europe PMC"} xref: PMID:16522902 {source="Europe PMC"} xref: PMID:16611389 {source="Europe PMC"} xref: PMID:16725131 {source="Europe PMC"} xref: PMID:17253561 {source="Europe PMC"} xref: PMID:17623524 {source="Europe PMC"} xref: PMID:17636648 {source="Europe PMC"} xref: PMID:18813862 {source="Europe PMC"} xref: PMID:19273781 {source="Europe PMC"} xref: PMID:19580823 {source="Europe PMC"} xref: PMID:19692922 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:3015170 {source="Europe PMC"} xref: PMID:491997 {source="Europe PMC"} xref: PMID:5477017 {source="Europe PMC"} xref: PMID:7711198 {source="Europe PMC"} xref: PMID:8467348 {source="Europe PMC"} xref: PMID:8726814 {source="Europe PMC"} xref: PMID:9506998 {source="Europe PMC"} xref: Reaxys:84272 {source="Reaxys"} xref: Wikipedia:Ascorbic_Acid is_a: CHEBI:176783 ! vitamin C is_a: CHEBI:22652 ! ascorbic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CIWBSHSKHKDKBQ-JLAZNSOCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "176.12410" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "176.03209" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO" xsd:string [Term] id: CHEBI:29101 name: sodium(1+) namespace: chebi_ontology alt_id: CHEBI:26717 alt_id: CHEBI:49766 alt_id: CHEBI:9175 def: "A monoatomic monocation obtained from sodium." [] subset: 3_STAR synonym: "Na(+)" RELATED [UniProt] synonym: "Na(+)" RELATED [IUPAC] synonym: "Na+" RELATED [KEGG_COMPOUND] synonym: "sodium cation" EXACT IUPAC_NAME [IUPAC] synonym: "SODIUM ION" RELATED [PDBeChem] synonym: "sodium(1+)" EXACT IUPAC_NAME [IUPAC] synonym: "sodium(1+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "sodium(I) cation" EXACT IUPAC_NAME [IUPAC] xref: CAS:17341-25-2 {source="ChemIDplus"} xref: CAS:17341-25-2 {source="NIST Chemistry WebBook"} xref: Gmelin:15196 {source="Gmelin"} xref: KEGG:C01330 xref: PDBeChem:NA is_a: CDNO:0000020 ! dietary sodium property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Na" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Na/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FKNQFGJONOIPTF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "22.98977" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "22.98922" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+]" xsd:string [Term] id: CHEBI:29103 name: potassium(1+) namespace: chebi_ontology alt_id: CHEBI:26219 alt_id: CHEBI:49685 alt_id: CHEBI:8345 def: "A monoatomic monocation obtained from potassium." [] subset: 3_STAR synonym: "K(+)" RELATED [UniProt] synonym: "K(+)" RELATED [IUPAC] synonym: "K+" RELATED [KEGG_COMPOUND] synonym: "potassium cation" EXACT IUPAC_NAME [IUPAC] synonym: "POTASSIUM ION" RELATED [PDBeChem] synonym: "potassium(1+)" EXACT IUPAC_NAME [IUPAC] synonym: "potassium(1+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "potassium(I) cation" EXACT IUPAC_NAME [IUPAC] xref: CAS:24203-36-9 {source="NIST Chemistry WebBook"} xref: Gmelin:15203 {source="Gmelin"} xref: KEGG:C00238 xref: KEGG:D08403 xref: PDBeChem:K is_a: CDNO:0000019 ! dietary potassium property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/K/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NPYPAHLBTDXSSS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "39.09830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "38.96316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[K+]" xsd:string [Term] id: CHEBI:29105 name: zinc(2+) namespace: chebi_ontology alt_id: CHEBI:10113 alt_id: CHEBI:27368 alt_id: CHEBI:49972 alt_id: CHEBI:49982 subset: 3_STAR synonym: "dietary zinc" RELATED [ChEBI] synonym: "zinc cation" RELATED [IUPAC] synonym: "ZINC ION" RELATED [PDBeChem] synonym: "zinc(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "zinc(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "zinc(II) cation" EXACT IUPAC_NAME [IUPAC] synonym: "zinc, ion (Zn2+)" RELATED [ChemIDplus] synonym: "Zn(2+)" RELATED [UniProt] synonym: "Zn(2+)" RELATED [IUPAC] synonym: "Zn(II)" RELATED [KEGG_COMPOUND] synonym: "Zn2+" RELATED [KEGG_COMPOUND] xref: CAS:23713-49-7 {source="ChemIDplus"} xref: Gmelin:6869 {source="Gmelin"} xref: KEGG:C00038 xref: PDBeChem:ZN is_a: CDNO:0000030 ! dietary zinc property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Zn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Zn/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PTFCDOFLOPIGGS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "65.39000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "63.92804" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Zn++]" xsd:string [Term] id: CHEBI:29108 name: calcium(2+) namespace: chebi_ontology alt_id: CHEBI:22988 alt_id: CHEBI:3308 alt_id: CHEBI:48760 subset: 3_STAR synonym: "Ca(2+)" RELATED [IUPAC] synonym: "Ca(2+)" RELATED [UniProt] synonym: "Ca2+" RELATED [KEGG_COMPOUND] synonym: "CALCIUM ION" RELATED [PDBeChem] synonym: "calcium(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "calcium(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "calcium(II) cation" EXACT IUPAC_NAME [IUPAC] synonym: "calcium, doubly charged positive ion" RELATED [NIST_Chemistry_WebBook] xref: CAS:14127-61-8 {source="ChemIDplus"} xref: CAS:14127-61-8 {source="NIST Chemistry WebBook"} xref: Gmelin:6850 {source="Gmelin"} xref: KEGG:C00076 xref: PDBeChem:CA is_a: CDNO:0000015 ! dietary calcium property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Ca" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ca/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BHPQYMZQTOCNFJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "40.07800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "39.96149" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ca++]" xsd:string [Term] id: CHEBI:29222 name: hypochlorite namespace: chebi_ontology subset: 3_STAR synonym: "[ClO](-)" RELATED [IUPAC] synonym: "ClO(-)" RELATED [IUPAC] synonym: "Hypochlorit" RELATED [ChEBI] synonym: "hypochlorite" EXACT IUPAC_NAME [IUPAC] synonym: "oxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC] xref: CAS:14380-61-1 {source="ChemIDplus"} xref: Gmelin:682 {source="Gmelin"} xref: Wikipedia:Hypochlorite is_a: CHEBI:17996 ! chloride property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClO/c1-2/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WQYVRQLZKVEZGA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "51.45210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "50.96432" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]Cl" xsd:string [Term] id: CHEBI:29256 name: thiol namespace: chebi_ontology alt_id: CHEBI:13443 alt_id: CHEBI:13696 alt_id: CHEBI:17366 alt_id: CHEBI:26969 alt_id: CHEBI:8766 alt_id: CHEBI:9556 def: "An organosulfur compound in which a thiol group, -SH, is attached to a carbon atom of any aliphatic or aromatic moiety." [] subset: 3_STAR synonym: "a thiol" RELATED [UniProt] synonym: "Mercaptan" RELATED [KEGG_COMPOUND] synonym: "mercaptans" RELATED [ChEBI] synonym: "Merkaptan" RELATED [ChEBI] synonym: "RSH" RELATED [IUPAC] synonym: "Thiol" EXACT [KEGG_COMPOUND] synonym: "thiols" EXACT IUPAC_NAME [IUPAC] synonym: "thiols" RELATED [ChEBI] xref: KEGG:C00145 xref: Wikipedia:Thiol is_a: CHEBI:33261 ! organosulfur compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HSR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "33.07300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "32.97990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "S[*]" xsd:string [Term] id: CHEBI:2936 name: Avenacin B-2 namespace: chebi_ontology subset: 2_STAR synonym: "Avenacin B-2" EXACT [KEGG_COMPOUND] xref: CAS:90547-93-6 {source="KEGG COMPOUND"} xref: KEGG:C08927 xref: KNApSAcK:C00003503 is_a: CHEBI:36615 ! triterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C54H80O20" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,49+,50+,51+,52-,53+,54-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RTMPAEPNXWUCGZ-ITFDNFFVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1049.203" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1048.52429" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@H]2O[C@]22[C@@H]3C[C@@](C)(C=O)[C@H](C[C@]3(C)[C@@H](O)C[C@@]12C)OC(=O)c1ccccc1)O[C@@H]1OC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:29503 name: 4',7-dihydroxyflavone namespace: chebi_ontology alt_id: CHEBI:74906 def: "A dihydroxyflavone in which the two hydroxy substituents are located at positions 4' and 7." [] subset: 3_STAR synonym: "7,4'-Dihydroxyflavone" RELATED [KEGG_COMPOUND] synonym: "7-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] xref: CAS:2196-14-7 {source="ChemIDplus"} xref: CAS:2196-14-7 {source="KEGG COMPOUND"} xref: KEGG:C12123 xref: KNApSAcK:C00003800 xref: LINCS:LSM-4649 xref: LIPID_MAPS_instance:LMPK12110035 {source="LIPID MAPS"} xref: Reaxys:224356 {source="Reaxys"} xref: Wikipedia:4'\,7-Dihydroxyflavone is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LCAWNFIFMLXZPQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "254.23750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "254.05791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)-c1cc(=O)c2ccc(O)cc2o1" xsd:string [Term] id: CHEBI:2961 name: Azukisaponin III namespace: chebi_ontology subset: 2_STAR synonym: "Azukisaponin III" EXACT [KEGG_COMPOUND] synonym: "Azukisaponin III" RELATED [] xref: CAS:82801-38-5 {source="KEGG COMPOUND"} xref: KEGG:C08930 xref: KNApSAcK:C00003504 is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C42H66O15" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31-,32+,34-,35+,37+,38+,39-,40+,41+,42+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FXYSHYMHTAACSV-FTHMGGAWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "810.966" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "810.44017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@]12CC[C@](C)(C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(O)=O" xsd:string [Term] id: CHEBI:2979 name: baicalein namespace: chebi_ontology def: "A trihydroxyflavone with the hydroxy groups at positions C-5, -6 and -7." [] subset: 3_STAR synonym: "5,6,7-trihydroxy-2-phenyl-4H-1-benzopyran-4-one" RELATED [IUPAC] synonym: "5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "5,6,7-Trihydroxyflavone" RELATED [KEGG_COMPOUND] synonym: "Baicalein" EXACT [KEGG_COMPOUND] synonym: "Noroxylin" RELATED BRAND_NAME [ChemIDplus] xref: Beilstein:272683 {source="Beilstein"} xref: CAS:491-67-8 {source="KEGG COMPOUND"} xref: CAS:491-67-8 {source="ChemIDplus"} xref: Chemspider:4444924 xref: DrugBank:DB16101 xref: FooDB:FDB012057 xref: HMDB:HMDB0134890 xref: KEGG:C10023 xref: KNApSAcK:C00001022 xref: LINCS:LSM-6355 xref: LIPID_MAPS_instance:LMPK12111095 {source="LIPID MAPS"} xref: MetaCyc:CPD-12724 xref: Patent:CN102429899 xref: PDBeChem:3WL xref: PMID:10724177 {source="Europe PMC"} xref: PMID:11513834 {source="Europe PMC"} xref: PMID:15853750 {source="Europe PMC"} xref: PMID:22114686 {source="Europe PMC"} xref: PMID:22891631 {source="Europe PMC"} xref: PMID:23098745 {source="Europe PMC"} xref: PMID:23339711 {source="Europe PMC"} xref: PMID:26268338 {source="Europe PMC"} xref: PMID:28166217 {source="Europe PMC"} xref: PMID:31976018 {source="Europe PMC"} xref: PMID:32618193 {source="Europe PMC"} xref: PMID:32737471 {source="Europe PMC"} xref: PMID:32781058 {source="Europe PMC"} xref: PMID:33062636 {source="Europe PMC"} xref: PMID:33075645 {source="Europe PMC"} xref: PMID:33095440 {source="Europe PMC"} xref: PMID:33121927 {source="Europe PMC"} xref: PMID:33166766 {source="Europe PMC"} xref: PMID:33272570 {source="Europe PMC"} xref: PMID:33348871 {source="Europe PMC"} xref: PMID:33446085 {source="Europe PMC"} xref: PMID:33491508 {source="Europe PMC"} xref: PMID:33511213 {source="Europe PMC"} xref: PMID:33670013 {source="Europe PMC"} xref: PMID:33777154 {source="Europe PMC"} xref: PMID:33779329 {source="Europe PMC"} xref: PMID:33794322 {source="Europe PMC"} xref: PMID:33880917 {source="Europe PMC"} xref: PMID:33921971 {source="Europe PMC"} xref: PMID:33939310 {source="Europe PMC"} xref: PMID:33996574 {source="Europe PMC"} xref: PMID:34008261 {source="Europe PMC"} xref: PMID:34015760 {source="Europe PMC"} xref: PMID:34038512 {source="Europe PMC"} xref: PMID:34044073 {source="Europe PMC"} xref: PMID:34060266 {source="Europe PMC"} xref: PMID:34072443 {source="Europe PMC"} xref: PMID:59001 {source="Europe PMC"} xref: Reaxys:272683 {source="Reaxys"} xref: Wikipedia:Baicalein is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FXNFHKRTJBSTCS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "270.240" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "270.05282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1" xsd:string [Term] id: CHEBI:29864 name: mannitol namespace: chebi_ontology alt_id: CHEBI:14574 alt_id: CHEBI:25163 def: "A hexitol produced by a variety of organisms including bacteria, fungi, lichens and plants." [] subset: 3_STAR synonym: "mannitol" EXACT IUPAC_NAME [IUPAC] xref: PMID:24269997 {source="Europe PMC"} xref: PMID:24323504 {source="Europe PMC"} xref: PMID:24374122 {source="Europe PMC"} xref: PMID:24861101 {source="Europe PMC"} xref: Wikipedia:Mannitol is_a: CHEBI:26191 ! polyol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "182.172" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.07904" xsd:string [Term] id: CHEBI:30168 name: boron(3+) namespace: chebi_ontology subset: 3_STAR synonym: "B(3+)" RELATED [IUPAC] synonym: "boron(3+)" EXACT IUPAC_NAME [IUPAC] synonym: "boron(3+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "boron(III) cation" EXACT IUPAC_NAME [IUPAC] synonym: "Boron, ion(3+)" RELATED [ChemIDplus] xref: CAS:22537-21-9 {source="ChemIDplus"} is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "B" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/B/q+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FRWDHMWMHYXNLW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "10.81100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "11.00766" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[B+3]" xsd:string [Term] id: CHEBI:30200 name: kaempferol 3-O-beta-D-glucoside namespace: chebi_ontology alt_id: CHEBI:132836 alt_id: CHEBI:31745 def: "A kaempferol O-glucoside in which a glucosyl residue is attached at position 3 of kaempferol via a beta-glycosidic linkage." [] subset: 3_STAR synonym: "3,4',5,7-Tetrahydroxyflavone-3-glucoside" RELATED [ChemIDplus] synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-" RELATED [ChemIDplus] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside" RELATED [ChEBI] synonym: "Astragalin" RELATED [ChemIDplus] synonym: "astragaline" RELATED [ChEBI] synonym: "Kaempferol 3-O-beta-D-glucoside" EXACT [KEGG_COMPOUND] synonym: "kaempferol 3-O-beta-D-glucoside" RELATED [] synonym: "Kaempferol 3-O-glucoside" RELATED [KEGG_COMPOUND] synonym: "kaempferol-3-O-beta-glucopyranoside" RELATED [ChEBI] xref: CAS:480-10-4 {source="KEGG COMPOUND"} xref: CAS:480-10-4 {source="ChemIDplus"} xref: HMDB:HMDB0037429 xref: KEGG:C12249 xref: KNApSAcK:C00005138 xref: LIPID_MAPS_instance:LMPK12111725 {source="LIPID MAPS"} xref: MetaCyc:CPD1F-453 xref: PMID:21329934 {source="Europe PMC"} xref: PMID:21466157 {source="Europe PMC"} xref: PMID:22210036 {source="Europe PMC"} xref: PMID:22489129 {source="Europe PMC"} xref: PMID:22766709 {source="Europe PMC"} xref: Reaxys:1359980 {source="Reaxys"} xref: Wikipedia:Astragalin is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H20O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JPUKWEQWGBDDQB-QSOFNFLRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "448.378" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "448.10056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=C(C(C2=C(C=C(C=C2O1)O)O)=O)O[C@H]3[C@H](O)[C@H]([C@@H]([C@@H](CO)O3)O)O)C=4C=CC(O)=CC4" xsd:string [Term] id: CHEBI:30248 name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc namespace: chebi_ontology alt_id: CHEBI:10379 alt_id: CHEBI:12348 alt_id: CHEBI:13377 alt_id: CHEBI:22759 alt_id: CHEBI:22771 def: "A tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-linkages." [] subset: 3_STAR synonym: "(Gal)2 (Glc)1 (GlcNAc)1" RELATED [ChEBI] synonym: "beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" EXACT [KEGG_COMPOUND] synonym: "beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" EXACT [UniProt] synonym: "beta-D-gal-(1->3)-beta-D-glcNAc-(1->3)-beta-D-gal-(1->4)-D-glc" EXACT [ChEBI] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "beta-Gal1,3-beta-GlcNAc1,3-beta-Gal1,4-Glc" RELATED [ChEBI] synonym: "Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc" RELATED [ChEBI] synonym: "Lacto-N-tetraose" EXACT [] synonym: "Lacto-N-tetraose" RELATED [KEGG_COMPOUND] synonym: "Lc4" RELATED [KEGG_GLYCAN] synonym: "LNT" RELATED [KEGG_GLYCAN] synonym: "r-Lactotetraose-HSA" RELATED [KEGG_GLYCAN] synonym: "WURCS=2.0/3,4,3/[a2122h-1x_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-2/a4-b1_b3-c1_c3-d1" RELATED [GlyTouCan] synonym: "β-D-Gal-(1→3)-β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-D-Glc" RELATED [] xref: GlyGen:G45827GY xref: GlyTouCan:G45827GY xref: KEGG:C06371 xref: KEGG:G00395 xref: PMID:10420591 {source="Europe PMC"} xref: PMID:10571152 {source="Europe PMC"} xref: PMID:11425797 {source="Europe PMC"} xref: PMID:12950254 {source="Europe PMC"} xref: PMID:15158661 {source="Europe PMC"} xref: PMID:16442513 {source="Europe PMC"} xref: PMID:18280461 {source="Europe PMC"} xref: PMID:1954629 {source="Europe PMC"} xref: PMID:2413844 {source="Europe PMC"} xref: PMID:2776132 {source="Europe PMC"} xref: PMID:3274083 {source="Europe PMC"} xref: PMID:6083447 {source="Europe PMC"} xref: PMID:6194884 {source="Europe PMC"} xref: PMID:7574700 {source="Europe PMC"} xref: PMID:7790083 {source="Europe PMC"} xref: PMID:9271064 {source="Europe PMC"} xref: Reaxys:4780271 {source="Reaxys"} is_a: CHEBI:50699 ! oligosaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C26H45NO21" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AXQLFFDZXPOFPO-FSGZUBPKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "707.632" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "707.24841" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:30475 name: tin(2+) namespace: chebi_ontology subset: 3_STAR synonym: "Sn(2+)" RELATED [IUPAC] synonym: "tin(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "tin(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "tin(II) cation" EXACT IUPAC_NAME [IUPAC] synonym: "Tin, ion (Sn2+)" RELATED [ChemIDplus] xref: CAS:22541-90-8 {source="ChemIDplus"} xref: Gmelin:6867 {source="Gmelin"} is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Sn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Sn/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IUTCEZPPWBHGIX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "118.71000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.90111" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Sn++]" xsd:string [Term] id: CHEBI:30744 name: oxaloacetic acid namespace: chebi_ontology alt_id: CHEBI:24959 alt_id: CHEBI:25734 alt_id: CHEBI:7812 def: "An oxodicarboxylic acid that is succinic acid bearing a single oxo group." [] subset: 3_STAR synonym: "2-Oxobutanedioic acid" RELATED [KEGG_COMPOUND] synonym: "2-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-oxosuccinic acid" RELATED [NIST_Chemistry_WebBook] synonym: "3-carboxy-3-oxopropanoic acid" RELATED [IUPAC] synonym: "keto-succinic acid" RELATED [ChEBI] synonym: "ketosuccinic acid" RELATED [NIST_Chemistry_WebBook] synonym: "OAA" RELATED [NIST_Chemistry_WebBook] synonym: "Oxalacetic acid" RELATED [KEGG_COMPOUND] synonym: "Oxaloacetic acid" EXACT [KEGG_COMPOUND] synonym: "oxobutanedioic acid" RELATED [ChEBI] synonym: "Oxosuccinic acid" RELATED [KEGG_COMPOUND] xref: Beilstein:1705475 {source="Beilstein"} xref: CAS:328-42-7 {source="KEGG COMPOUND"} xref: CAS:328-42-7 {source="ChemIDplus"} xref: CAS:328-42-7 {source="NIST Chemistry WebBook"} xref: Gmelin:1042886 {source="Gmelin"} xref: HMDB:HMDB0000223 xref: KEGG:C00036 xref: KNApSAcK:C00001197 xref: LIPID_MAPS_instance:LMFA01170061 {source="LIPID MAPS"} xref: MetaCyc:OXALACETIC_ACID xref: Patent:US2011064679 xref: PDBeChem:OAA xref: PMID:15710237 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:19793063 {source="Europe PMC"} xref: PMID:21825143 {source="Europe PMC"} xref: PMID:22451473 {source="Europe PMC"} xref: PMID:28322963 {source="Europe PMC"} xref: PMID:4014670 {source="Europe PMC"} xref: PMID:8422384 {source="Europe PMC"} xref: Reaxys:1705475 {source="Reaxys"} xref: Wikipedia:Oxaloacetic_acid is_a: CHEBI:64709 ! organic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H4O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KHPXUQMNIQBQEV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "132.07160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.00587" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CC(=O)C(O)=O" xsd:string [Term] id: CHEBI:30745 name: phenylacetic acid namespace: chebi_ontology alt_id: CHEBI:25977 alt_id: CHEBI:44686 alt_id: CHEBI:8085 def: "A monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group." [] subset: 3_STAR synonym: "2-PHENYLACETIC ACID" RELATED [PDBeChem] synonym: "2-Phenylethanoic acid" RELATED [HMDB] synonym: "alpha-toluic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Benzeneacetic acid" RELATED [KEGG_COMPOUND] synonym: "benzeneacetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Benzylformic acid" RELATED [KEGG_COMPOUND] synonym: "Omega-Phenylacetic acid" RELATED [HMDB] synonym: "omega-phenylacetic acid" RELATED [HMDB] synonym: "PA" RELATED [ChEBI] synonym: "Phenylacetic acid" EXACT [KEGG_COMPOUND] synonym: "phenylacetic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1099647 {source="Beilstein"} xref: CAS:103-82-2 {source="KEGG COMPOUND"} xref: CAS:103-82-2 {source="ChemIDplus"} xref: CAS:103-82-2 {source="NIST Chemistry WebBook"} xref: Drug_Central:4624 {source="DrugCentral"} xref: ECMDB:ECMDB04128 xref: Gmelin:68976 {source="Gmelin"} xref: HMDB:HMDB0000209 xref: KEGG:C07086 xref: KNApSAcK:C00000750 xref: MetaCyc:PHENYLACETATE xref: PDBeChem:PAC xref: PMID:12147706 {source="Europe PMC"} xref: PMID:12569987 {source="Europe PMC"} xref: PMID:15057459 {source="Europe PMC"} xref: PMID:15506622 {source="Europe PMC"} xref: PMID:15646820 {source="Europe PMC"} xref: PMID:17622769 {source="Europe PMC"} xref: PMID:2083978 {source="Europe PMC"} xref: PMID:24587751 {source="Europe PMC"} xref: PMID:24631718 {source="Europe PMC"} xref: PMID:7544181 {source="Europe PMC"} xref: PMID:7716788 {source="Europe PMC"} xref: Reaxys:1099647 {source="Reaxys"} xref: Wikipedia:Phenylacetic_acid xref: YMDB:YMDB00891 is_a: CHEBI:166890 ! phenolic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WLJVXDMOQOGPHL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "136.14792" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "136.05243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)Cc1ccccc1" xsd:string [Term] id: CHEBI:30763 name: 4-hydroxybenzoic acid namespace: chebi_ontology alt_id: CHEBI:1858 alt_id: CHEBI:20398 alt_id: CHEBI:44949 def: "A monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring." [] subset: 3_STAR synonym: "4-carboxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "4-Hydroxybenzoic acid" EXACT [KEGG_COMPOUND] synonym: "4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "4-hydroxybenzoic acid" RELATED [] synonym: "P-HYDROXYBENZOIC ACID" RELATED [PDBeChem] synonym: "p-hydroxybenzoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "p-salicylic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:970950 {source="Beilstein"} xref: CAS:99-96-7 {source="NIST Chemistry WebBook"} xref: CAS:99-96-7 {source="ChemIDplus"} xref: CAS:99-96-7 {source="KEGG COMPOUND"} xref: DrugBank:DB04242 xref: ECMDB:ECMDB00500 xref: Gmelin:3102 {source="Gmelin"} xref: HMDB:HMDB0000500 xref: KEGG:C00156 xref: KNApSAcK:C00000856 xref: PDBeChem:PHB xref: PMID:17185273 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:24128482 {source="Europe PMC"} xref: PMID:24236566 {source="Europe PMC"} xref: Reaxys:970950 {source="Reaxys"} xref: Wikipedia:4-Hydroxybenzoic_acid xref: YMDB:YMDB00495 is_a: CHEBI:24676 ! hydroxybenzoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FJKROLUGYXJWQN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.12074" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.03169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1ccc(O)cc1" xsd:string [Term] id: CHEBI:30764 name: 3-hydroxybenzoic acid namespace: chebi_ontology alt_id: CHEBI:1538 alt_id: CHEBI:20064 alt_id: CHEBI:39892 def: "A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc." [] subset: 3_STAR synonym: "3-carboxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "3-HYDROXYBENZOIC ACID" EXACT [PDBeChem] synonym: "3-Hydroxybenzoic acid" EXACT [KEGG_COMPOUND] synonym: "3-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-hydroxybenzoic acid" RELATED [] synonym: "m-Hydroxybenzoic acid" RELATED [KEGG_COMPOUND] synonym: "m-hydroxybenzoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "m-salicylic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:508160 {source="Beilstein"} xref: CAS:99-06-9 {source="NIST Chemistry WebBook"} xref: CAS:99-06-9 {source="ChemIDplus"} xref: CAS:99-06-9 {source="KEGG COMPOUND"} xref: Gmelin:3338 {source="Gmelin"} xref: HMDB:HMDB0002466 xref: KEGG:C00587 xref: KNApSAcK:C00040822 xref: PDBeChem:3HB xref: PMID:21539432 {source="Europe PMC"} xref: PMID:23113660 {source="Europe PMC"} xref: PMID:23392766 {source="Europe PMC"} xref: PMID:23718125 {source="Europe PMC"} xref: PMID:28166217 {source="Europe PMC"} xref: Reaxys:508160 {source="Reaxys"} xref: Wikipedia:3-Hydroxybenzoic_acid is_a: CHEBI:24676 ! hydroxybenzoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IJFXRHURBJZNAO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.12074" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.03169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1cccc(O)c1" xsd:string [Term] id: CHEBI:30768 name: propionic acid namespace: chebi_ontology alt_id: CHEBI:26304 alt_id: CHEBI:45227 alt_id: CHEBI:8476 def: "A short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group." [] subset: 3_STAR synonym: "acide propanoique" RELATED [ChEBI] synonym: "acide propionique" RELATED [NIST_Chemistry_WebBook] synonym: "carboxyethane" RELATED [ChemIDplus] synonym: "CH3-CH2-COOH" RELATED [IUPAC] synonym: "ethanecarboxylic acid" RELATED [ChemIDplus] synonym: "ethylformic acid" RELATED [ChemIDplus] synonym: "metacetonic acid" RELATED [ChemIDplus] synonym: "methylacetic acid" RELATED [ChemIDplus] synonym: "PA" RELATED [ChEBI] synonym: "PROPANOIC ACID" RELATED [PDBeChem] synonym: "Propanoic acid" RELATED [KEGG_COMPOUND] synonym: "propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "propioic acid" RELATED [LIPID_MAPS] synonym: "Propionic acid" EXACT [KEGG_COMPOUND] synonym: "propionic acid" EXACT [IUPAC] synonym: "propionic acid" RELATED [] synonym: "Propionsaeure" RELATED [ChEBI] synonym: "propoic acid" RELATED [ChEBI] synonym: "pseudoacetic acid" RELATED [ChemIDplus] xref: Beilstein:506071 {source="Beilstein"} xref: CAS:79-09-4 {source="KEGG COMPOUND"} xref: CAS:79-09-4 {source="NIST Chemistry WebBook"} xref: CAS:79-09-4 {source="ChemIDplus"} xref: DrugBank:DB03766 xref: Gmelin:1821 {source="Gmelin"} xref: KEGG:C00163 xref: KEGG:D02310 xref: LIPID_MAPS_instance:LMFA01010003 {source="LIPID MAPS"} xref: PDBeChem:PPI xref: PMID:15868474 {source="Europe PMC"} xref: PMID:1628870 {source="Europe PMC"} xref: PMID:16763906 {source="Europe PMC"} xref: PPDB:1341 is_a: CHEBI:26607 ! saturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XBDQKXXYIPTUBI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.07850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(O)=O" xsd:string [Term] id: CHEBI:30769 name: citric acid namespace: chebi_ontology alt_id: CHEBI:23322 alt_id: CHEBI:3727 alt_id: CHEBI:41523 def: "A tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms." [] subset: 3_STAR synonym: "2-Hydroxy-1,2,3-propanetricarboxylic acid" RELATED [KEGG_COMPOUND] synonym: "2-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-Hydroxytricarballylic acid" RELATED [KEGG_COMPOUND] synonym: "3-Carboxy-3-hydroxypentane-1,5-dioic acid" RELATED [HMDB] synonym: "CITRIC ACID" EXACT [PDBeChem] synonym: "Citric acid" EXACT [KEGG_COMPOUND] synonym: "Citronensaeure" RELATED [ChEBI] synonym: "E330" RELATED [ChEBI] synonym: "H3cit" RELATED [IUPAC] xref: Beilstein:782061 {source="Beilstein"} xref: BPDB:1359 xref: CAS:77-92-9 {source="ChemIDplus"} xref: CAS:77-92-9 {source="NIST Chemistry WebBook"} xref: CAS:77-92-9 {source="KEGG COMPOUND"} xref: Drug_Central:666 {source="DrugCentral"} xref: DrugBank:DB04272 xref: Gmelin:4240 {source="Gmelin"} xref: HMDB:HMDB0000094 xref: KEGG:C00158 xref: KEGG:D00037 xref: KNApSAcK:C00007619 xref: MetaCyc:CIT xref: PDBeChem:CIT xref: PMID:11762832 {source="Europe PMC"} xref: PMID:11782123 {source="Europe PMC"} xref: PMID:11857437 {source="Europe PMC"} xref: PMID:14537820 {source="Europe PMC"} xref: PMID:15311880 {source="Europe PMC"} xref: PMID:15934243 {source="Europe PMC"} xref: PMID:16232627 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:17357118 {source="Europe PMC"} xref: PMID:17604395 {source="Europe PMC"} xref: PMID:18298573 {source="Europe PMC"} xref: PMID:18960216 {source="Europe PMC"} xref: PMID:19288211 {source="Europe PMC"} xref: PMID:22115968 {source="Europe PMC"} xref: PMID:22192423 {source="Europe PMC"} xref: PMID:22264346 {source="Europe PMC"} xref: PMID:22373571 {source="Europe PMC"} xref: PMID:22509852 {source="Europe PMC"} xref: Reaxys:782061 {source="Reaxys"} xref: Wikipedia:Citric_Acid is_a: CHEBI:64709 ! organic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KRKNYBCHXYNGOX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "192.123" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "192.02700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CC(O)(CC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:30778 name: gallic acid namespace: chebi_ontology alt_id: CHEBI:24180 alt_id: CHEBI:5268 def: "A trihydroxybenzoic acid in which the hydroxy groups are at positions 3, 4, and 5." [] subset: 3_STAR synonym: "3,4,5- trihydrox benzoic acid" RELATED [] synonym: "3,4,5-Trihydroxybenzoic acid" RELATED [KEGG_COMPOUND] synonym: "3,4,5-trihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3,4,5-trihydroxybenzoic acid" RELATED [ChEBI] synonym: "Gallic acid" EXACT [KEGG_COMPOUND] synonym: "Pyrogallol-5-carboxylic acid" RELATED [KEGG_COMPOUND] xref: Beilstein:2050274 {source="Beilstein"} xref: CAS:149-91-7 {source="ChemIDplus"} xref: CAS:149-91-7 {source="NIST Chemistry WebBook"} xref: CAS:149-91-7 {source="KEGG COMPOUND"} xref: Gmelin:27336 {source="Gmelin"} xref: HMDB:HMDB0005807 xref: KEGG:C01424 xref: KNApSAcK:C00002647 xref: LINCS:LSM-37191 xref: MetaCyc:CPD-183 xref: PMID:11032918 {source="Europe PMC"} xref: PMID:14598907 {source="Europe PMC"} xref: PMID:17426744 {source="Europe PMC"} xref: PMID:18314336 {source="Europe PMC"} xref: PMID:19812218 {source="Europe PMC"} xref: PMID:20441561 {source="Europe PMC"} xref: PMID:21805983 {source="Europe PMC"} xref: PMID:24010549 {source="Europe PMC"} xref: PMID:24342507 {source="Europe PMC"} xref: Reaxys:2050274 {source="Reaxys"} xref: Wikipedia:Gallic_acid is_a: CHEBI:24676 ! hydroxybenzoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LNTHITQWFMADLM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "170.11954" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "170.02152" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1cc(O)c(O)c(O)c1" xsd:string [Term] id: CHEBI:30794 name: malonic acid namespace: chebi_ontology alt_id: CHEBI:25132 alt_id: CHEBI:44060 alt_id: CHEBI:6660 def: "An alpha,omega-dicarboxylic acid in which the two carboxy groups are separated by a single methylene group." [] subset: 3_STAR synonym: "H2malo" RELATED [IUPAC] synonym: "HOOC-CH2-COOH" RELATED [IUPAC] synonym: "MALONIC ACID" EXACT [PDBeChem] synonym: "Malonic acid" EXACT [KEGG_COMPOUND] synonym: "Propanedioic acid" RELATED [KEGG_COMPOUND] synonym: "propanedioic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1751370 {source="Beilstein"} xref: CAS:141-82-2 {source="NIST Chemistry WebBook"} xref: CAS:141-82-2 {source="ChemIDplus"} xref: CAS:141-82-2 {source="KEGG COMPOUND"} xref: DrugBank:DB02175 xref: Gmelin:2550 {source="Gmelin"} xref: HMDB:HMDB0000691 xref: KEGG:C00383 xref: KNApSAcK:C00001193 xref: LIPID_MAPS_instance:LMFA01170041 {source="LIPID MAPS"} xref: MetaCyc:MALONATE xref: PDBeChem:MLA xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:1751370 {source="Reaxys"} xref: Wikipedia:Malonic_acid is_a: CHEBI:64709 ! organic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OFOBLEOULBTSOW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "104.06146" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "104.01096" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CC(O)=O" xsd:string [Term] id: CHEBI:30805 name: dodecanoic acid namespace: chebi_ontology alt_id: CHEBI:23864 alt_id: CHEBI:23865 alt_id: CHEBI:41882 alt_id: CHEBI:4680 def: "A straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil." [] subset: 3_STAR synonym: "1-undecanecarboxylic acid" RELATED [DrugBank] synonym: "ABL" RELATED [DrugBank] synonym: "C12 fatty acid" RELATED [DrugBank] synonym: "C12:0" RELATED [ChEBI] synonym: "CH3-[CH2]10-COOH" RELATED [IUPAC] synonym: "Coconut oil fatty acids" RELATED [DrugBank] synonym: "DAO" RELATED [DrugBank] synonym: "Dodecanoic acid" EXACT [KEGG_COMPOUND] synonym: "dodecanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "dodecoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Dodecylcarboxylate" RELATED [KEGG_COMPOUND] synonym: "Dodecylic acid" RELATED [DrugBank] synonym: "Duodecyclic acid" RELATED [DrugBank] synonym: "Duodecylic acid" RELATED [DrugBank] synonym: "LAURIC ACID" RELATED [PDBeChem] synonym: "Lauric acid" RELATED [KEGG_COMPOUND] synonym: "lauric acid" RELATED [ChEBI] synonym: "lauric acid" RELATED [] synonym: "Laurinsaeure" RELATED [DrugBank] synonym: "Laurinsaeure" RELATED [ChEBI] synonym: "Laurostearic acid" RELATED [DrugBank] synonym: "N-dodecanoic acid" RELATED [DrugBank] synonym: "n-dodecanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Undecane-1-carboxylic acid" RELATED [DrugBank] synonym: "Vulvic acid" RELATED [DrugBank] xref: Beilstein:1099477 {source="Beilstein"} xref: CAS:143-07-7 {source="ChemIDplus"} xref: CAS:143-07-7 {source="NIST Chemistry WebBook"} xref: CAS:143-07-7 {source="KEGG COMPOUND"} xref: Drug_Central:4642 {source="DrugCentral"} xref: DrugBank:DB03017 xref: Gmelin:103520 {source="Gmelin"} xref: HMDB:HMDB0000638 xref: KEGG:C02679 xref: KNApSAcK:C00001221 xref: LIPID_MAPS_instance:LMFA01010012 {source="LIPID MAPS"} xref: MetaCyc:DODECANOATE xref: PDBeChem:DAO xref: PMID:19387482 {source="Europe PMC"} xref: PMID:26884207 {source="Europe PMC"} xref: Reaxys:1099477 {source="Reaxys"} xref: UM-BBD_compID:c0566 {source="UM-BBD"} xref: Wikipedia:Lauric_acid is_a: CHEBI:26607 ! saturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H24O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "POULHZVOKOAJMA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "200.31780" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "200.17763" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:30814 name: digallic acid namespace: chebi_ontology alt_id: CHEBI:23723 alt_id: CHEBI:4543 subset: 3_STAR synonym: "3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Digallic acid" EXACT [KEGG_COMPOUND] synonym: "Gallic acid 3-monogallate" RELATED [ChemIDplus] xref: Beilstein:2177723 {source="Beilstein"} xref: CAS:536-08-3 {source="KEGG COMPOUND"} xref: CAS:536-08-3 {source="ChemIDplus"} xref: KEGG:C01572 is_a: CHEBI:22707 ! benzenetriol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H10O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "COVFEVWNJUOYRL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "322.22380" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "322.03248" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1" xsd:string [Term] id: CHEBI:30816 name: vanillic acid namespace: chebi_ontology alt_id: CHEBI:27278 alt_id: CHEBI:9933 def: "A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3." [] subset: 3_STAR synonym: "4-hydroxy-3-methoxy benzoic acid" RELATED [] synonym: "4-Hydroxy-3-methoxybenzoic acid" RELATED [KEGG_COMPOUND] synonym: "4-hydroxy-3-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Vanillic acid" EXACT [KEGG_COMPOUND] xref: Beilstein:2208364 {source="Beilstein"} xref: CAS:121-34-6 {source="KEGG COMPOUND"} xref: CAS:121-34-6 {source="NIST Chemistry WebBook"} xref: CAS:121-34-6 {source="ChemIDplus"} xref: DrugBank:DB02130 xref: Gmelin:1472811 {source="Gmelin"} xref: HMDB:HMDB0000484 xref: KEGG:C06672 xref: KNApSAcK:C00002682 xref: PDBeChem:VNL xref: PMID:20482617 {source="Europe PMC"} xref: PMID:24078147 {source="Europe PMC"} xref: PMID:24314059 {source="Europe PMC"} xref: YMDB:YMDB01802 is_a: CHEBI:24676 ! hydroxybenzoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WKOLLVMJNQIZCI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.14672" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.04226" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(ccc1O)C(O)=O" xsd:string [Term] id: CHEBI:30853 name: glycyrrhetinic acid namespace: chebi_ontology alt_id: CHEBI:24417 alt_id: CHEBI:5507 def: "A pentacyclic triterpenoid that is olean-12-ene substituted by a hydroxy group at position 3, an oxo group at position 11 and a carboxy group at position 30." [] subset: 3_STAR synonym: "18beta-glycyrrhetic acid" RELATED [ChemIDplus] synonym: "3beta-hydroxy-11-oxoolean-12-en-30-oic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Enoxolone" RELATED [KEGG_COMPOUND] synonym: "Glycyrrhetinic acid" EXACT [KEGG_COMPOUND] synonym: "glycyrrhetinic acid" RELATED [] xref: Beilstein:2229654 {source="Beilstein"} xref: CAS:1449-05-4 {source="KEGG COMPOUND"} xref: CAS:471-53-4 {source="ChemIDplus"} xref: CAS:471-53-4 {source="KEGG COMPOUND"} xref: Drug_Central:3178 {source="DrugCentral"} xref: KEGG:C02283 xref: KEGG:D00156 xref: KNApSAcK:C00003521 xref: PDBeChem:CBW xref: PMID:14411793 {source="Europe PMC"} xref: PMID:17166674 {source="Europe PMC"} xref: PMID:18771671 {source="Europe PMC"} xref: PMID:24386942 {source="Europe PMC"} xref: Reaxys:2229654 {source="Reaxys"} xref: Wikipedia:Glycyrrhetinic_acid is_a: CHEBI:36615 ! triterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H46O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MPDGHEJMBKOTSU-YKLVYJNSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "470.68380" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "470.33961" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" xsd:string [Term] id: CHEBI:3087 name: betulinic acid namespace: chebi_ontology alt_id: CHEBI:65491 def: "A pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3beta-hydroxy and 28-carboxy substituents. It is found in the bark and other plant parts of several species of plants including Syzygium claviflorum. It exhibits anti-HIV, antimalarial, antineoplastic and anti-inflammatory properties." [] subset: 3_STAR synonym: "3beta-hydroxylup-20(29)-en-28-oic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Betulinic acid" EXACT [KEGG_COMPOUND] synonym: "betulinic acid" RELATED [] synonym: "Mairin" RELATED [ChemIDplus] xref: CAS:472-15-1 {source="ChemIDplus"} xref: CAS:472-15-1 {source="KEGG COMPOUND"} xref: HMDB:HMDB0030094 xref: KEGG:C08619 xref: KNApSAcK:C00003741 xref: LIPID_MAPS_instance:LMPR0106140004 {source="LIPID MAPS"} xref: Patent:RU2445317 xref: Patent:RU2458933 xref: Patent:US2012237629 xref: PMID:14595673 {source="Europe PMC"} xref: PMID:15083202 {source="Europe PMC"} xref: PMID:20075711 {source="Europe PMC"} xref: PMID:7489361 {source="Europe PMC"} xref: PMID:8176401 {source="Europe PMC"} xref: Reaxys:2711110 {source="Reaxys"} xref: Wikipedia:Betulinic_acid is_a: CHEBI:36615 ! triterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H48O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QGJZLNKBHJESQX-FZFNOLFKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "456.70030" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "456.36035" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O" xsd:string [Term] id: CHEBI:30887 name: isocitric acid namespace: chebi_ontology alt_id: CHEBI:24886 alt_id: CHEBI:5998 def: "A tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions replaced by a carboxy group." [] subset: 3_STAR synonym: "1-Hydroxypropane-1,2,3-tricarboxylic acid" RELATED [KEGG_COMPOUND] synonym: "1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "1-Hydroxytricarballylic acid" RELATED [KEGG_COMPOUND] synonym: "3-carboxy-2,3-dideoxypentaric acid" EXACT IUPAC_NAME [IUPAC] synonym: "Isocitric acid" EXACT [KEGG_COMPOUND] xref: Beilstein:1727945 {source="Beilstein"} xref: CAS:320-77-4 {source="KEGG COMPOUND"} xref: CAS:320-77-4 {source="ChemIDplus"} xref: DrugBank:DB01727 xref: ECMDB:ECMDB04088 xref: HMDB:HMDB0000193 xref: KEGG:C00311 xref: KNApSAcK:C00001188 xref: MetaCyc:Isocitrate xref: PMID:17439666 {source="Europe PMC"} xref: PMID:23989918 {source="Europe PMC"} xref: PMID:24702026 {source="Europe PMC"} xref: Reaxys:1727945 {source="Reaxys"} xref: Wikipedia:Isocitric_acid xref: YMDB:YMDB00026 is_a: CHEBI:64709 ! organic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODBLHEXUDAPZAU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "192.12352" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "192.02700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(C(CC(O)=O)C(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:30911 name: glucitol namespace: chebi_ontology alt_id: CHEBI:15093 alt_id: CHEBI:26724 alt_id: CHEBI:26726 alt_id: CHEBI:33795 alt_id: CHEBI:33796 alt_id: CHEBI:9201 subset: 3_STAR synonym: "glucitol" EXACT IUPAC_NAME [IUPAC] synonym: "gulitol" RELATED [ChEBI] synonym: "rel-(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC] synonym: "Sorbitol" RELATED [KEGG_COMPOUND] synonym: "sorbitol" RELATED [] xref: Beilstein:1721909 {source="Beilstein"} xref: Gmelin:83165 {source="Gmelin"} xref: Wikipedia:Sorbitol is_a: CHEBI:26191 ! polyol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "182.172" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.07904" xsd:string [Term] id: CHEBI:31018 name: (+)-gallocatechin namespace: chebi_ontology def: "A gallocatechin that has (2R,3S)-configuration. It is found in green tea and bananas." [] subset: 3_STAR synonym: "(+)-gallocatechol" RELATED [ChEBI] synonym: "(2R,3S)-(+)-gallocatechin" RELATED [ChEBI] synonym: "(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC] synonym: "(2R,3S)-flavan-3,3',4',5,5',7-hexol" RELATED [ChEBI] synonym: "(2R,3S)-flavan-3,5,7,3',4',5'-hexol" RELATED [ChEBI] synonym: "(2R,3S)-gallocatechin" RELATED [ChEBI] synonym: "gallocatechin" RELATED [ChEBI] xref: CAS:970-73-0 {source="ChemIDplus"} xref: CAS:970-73-0 {source="KEGG COMPOUND"} xref: Chemspider:58594 xref: KEGG:C12127 xref: KNApSAcK:C00008817 xref: PMID:22430120 {source="Europe PMC"} xref: PMID:9741297 {source="Europe PMC"} xref: Reaxys:94058 {source="Reaxys"} is_a: CHEBI:23053 ! catechin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H14O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XMOCLSLCDHWDHP-SWLSCSKDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "306.26750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "306.07395" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1" xsd:string [Term] id: CHEBI:310312 name: isoliquiritigenin namespace: chebi_ontology alt_id: CHEBI:43173 alt_id: CHEBI:6022 def: "A member of the class of chalcones that is trans-chalcone hydroxylated at C-2', -4 and -4'." [] subset: 3_STAR synonym: "(2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-1-(2,4-Dihydroxy-phenyl)-3-(4-hydroxy-phenyl)-propenone" RELATED [ChEMBL] synonym: "(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propene-1-one" RELATED [ChEBI] synonym: "2',4,4'-TRIHYDROXYCHALCONE" RELATED [PDBeChem] synonym: "2',4,4'-Trihydroxychalcone" RELATED [ChemIDplus] synonym: "4,2',4'-Trihydroxychalcone" RELATED [ChemIDplus] synonym: "Isoliquiritigenin" EXACT [KEGG_COMPOUND] synonym: "isoliquiritigenin" RELATED [] synonym: "trans-2',4,4'-trihydroxychalcone" RELATED [ChEBI] xref: Beilstein:1914296 {source="Beilstein"} xref: CAS:961-29-5 {source="ChemIDplus"} xref: CAS:961-29-5 {source="KEGG COMPOUND"} xref: KEGG:C08650 xref: KNApSAcK:C00006925 xref: LIPID_MAPS_instance:LMPK12120096 {source="LIPID MAPS"} xref: MetaCyc:CPD-3041 xref: Patent:CN101524341 xref: Patent:CN102247339 xref: PDBeChem:HCC xref: PMID:11501051 {source="Europe PMC"} xref: PMID:11853176 {source="Europe PMC"} xref: PMID:14510590 {source="Europe PMC"} xref: PMID:14640516 {source="Europe PMC"} xref: PMID:15878356 {source="Europe PMC"} xref: PMID:19067384 {source="Europe PMC"} xref: PMID:20146476 {source="Europe PMC"} xref: PMID:21158449 {source="Europe PMC"} xref: PMID:21691759 {source="Europe PMC"} xref: PMID:21720042 {source="Europe PMC"} xref: PMID:21815175 {source="Europe PMC"} xref: PMID:21866899 {source="Europe PMC"} xref: PMID:21945440 {source="Europe PMC"} xref: PMID:22076338 {source="Europe PMC"} xref: Reaxys:1914296 {source="Reaxys"} xref: Wikipedia:Isoliquiritigenin is_a: CHEBI:47916 ! flavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DXDRHHKMWQZJHT-FPYGCLRLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "256.25340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "256.07356" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)\\C=C\\C(=O)c1ccc(O)cc1O" xsd:string [Term] id: CHEBI:31227 name: apigenin 7-O-neohesperidoside namespace: chebi_ontology def: "An apigenin derivative having an alpha-(1->2)-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group." [] subset: 3_STAR synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one" RELATED [ChemIDplus] synonym: "Apigenin 7-O-neohesperidoside" EXACT [KEGG_COMPOUND] synonym: "Apigenin-7-O-rhamnoglucoside" RELATED [ChemIDplus] synonym: "Rhoifolin" RELATED [KEGG_COMPOUND] synonym: "rhoifolin" RELATED [] synonym: "Rhoifoloside" RELATED [KEGG_COMPOUND] xref: Beilstein:73879 {source="Beilstein"} xref: CAS:17306-46-6 {source="KEGG DRUG"} xref: CAS:17306-46-6 {source="ChemIDplus"} xref: CAS:17306-46-6 {source="KEGG COMPOUND"} xref: HMDB:HMDB0038848 xref: KEGG:C12627 xref: KNApSAcK:C00004157 xref: LINCS:LSM-20984 xref: MetaCyc:APIGENIN-7-O-NEOHESPERIDOSIDE xref: PMID:15631081 {source="Europe PMC"} xref: PMID:15974126 {source="Europe PMC"} xref: PMID:19771866 {source="Europe PMC"} xref: PMID:20222420 {source="Europe PMC"} xref: Reaxys:73879 {source="Reaxys"} xref: Wikipedia:Rhoifolin is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H30O14" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RPMNUQRUHXIGHK-PYXJVEIZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "578.51870" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "578.16356" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:31336 name: calcium glycerophosphate namespace: chebi_ontology def: "An organic calcium salt having glycerol 2-phosphate(2-) as the counterion." [] subset: 3_STAR synonym: "1,2,3-Propanetriol, mono(dihydrogen phosphate) calcium salt" RELATED [ChemIDplus] synonym: "1,2,3-Propanetriol, mono(dihydrogen phosphate), calcium salt" RELATED [ChemIDplus] synonym: "beta-glycerophosphoric acid calcium salt" RELATED [ChEBI] synonym: "calcium 1,3-dihydroxypropan-2-yl phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "Calcium beta-glycerophosphate" RELATED [KEGG_COMPOUND] synonym: "calcium beta-glycerophosphate" RELATED [ChEBI] synonym: "Calcium Glycerophosphate" EXACT [KEGG_COMPOUND] xref: CAS:27214-00-2 {source="ChemIDplus"} xref: CAS:27214-00-2 {source="KEGG COMPOUND"} xref: KEGG:C12935 xref: KEGG:D01488 xref: Reaxys:3744916 {source="Reaxys"} is_a: CHEBI:51031 ! organic calcium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7CaO6P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H9O6P.Ca/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UHHRFSOMMCWGSO-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "210.13600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "209.96062" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ca++].OCC(CO)OP([O-])([O-])=O" xsd:string [Term] id: CHEBI:31342 name: Calcium hypochlorite namespace: chebi_ontology subset: 2_STAR synonym: "bleaching powder" RELATED [ChEBI] synonym: "Calcium hypochlorite" EXACT [KEGG_COMPOUND] synonym: "Chlorinated lime" RELATED [KEGG_COMPOUND] xref: CAS:7778-54-3 {source="KEGG COMPOUND"} xref: KEGG:D01727 is_a: CHEBI:190295 ! inorganic calcium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "2ClO.Ca" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CaCl2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ca.2ClO/c;2*1-2/q+2;2*-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZKQDCIXGCQPQNV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "142.983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "141.89013" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cl[O-].[Ca+2].Cl[O-]" xsd:string [Term] id: CHEBI:31346 name: calcium sulfate namespace: chebi_ontology subset: 3_STAR synonym: "anhydrous gypsum" RELATED [NIST_Chemistry_WebBook] synonym: "Calcium sulfate" EXACT [KEGG_COMPOUND] synonym: "calcium sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "calcium sulfate, anhydrous" RELATED [NIST_Chemistry_WebBook] synonym: "calcium sulphate" RELATED [ChEBI] synonym: "CaSO4" RELATED [IUPAC] synonym: "Kalziumsulfat" RELATED [ChEBI] xref: CAS:7778-18-9 {source="ChemIDplus"} xref: CAS:7778-18-9 {source="KEGG COMPOUND"} xref: CAS:7778-18-9 {source="NIST Chemistry WebBook"} xref: KEGG:C13194 xref: KEGG:D09201 is_a: CHEBI:190295 ! inorganic calcium salt is_a: CHEBI:24840 ! inorganic sulfate salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CaO4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4S.Ca" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OSGAYBCDTDRGGQ-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "136.14160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "135.91432" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ca++].[O-]S([O-])(=O)=O" xsd:string [Term] id: CHEBI:31463 name: delphinidin 3-O-beta-D-glucoside namespace: chebi_ontology def: "An anthocyanin cation consisting of delphinidin having a beta-D-glucosyl residue attached at the 3-hydroxy position." [] subset: 3_STAR synonym: "5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "delfinidin 3-O-beta-D-glucoside" RELATED [ChEBI] synonym: "Delphinidin 3-glucoside" RELATED [KEGG_COMPOUND] synonym: "Delphinidin 3-O-beta-D-glucoside" EXACT [KEGG_COMPOUND] synonym: "Delphinidin 3-O-glucoside" RELATED [KEGG_COMPOUND] synonym: "delphinidin 3-O-β-D-glucoside" RELATED [] xref: Beilstein:1695888 {source="Beilstein"} xref: CAS:50986-17-9 {source="KEGG COMPOUND"} xref: HMDB:HMDB0037997 xref: KEGG:C12138 xref: KNApSAcK:C00006698 xref: LIPID_MAPS_instance:LMPK12010278 {source="LIPID MAPS"} xref: PMID:24493900 {source="Europe PMC"} xref: Reaxys:1695888 {source="Reaxys"} xref: Wikipedia:Delphinidin-3-O-glucoside is_a: CHEBI:28436 ! delphinidin property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H21O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XENHPQQLDPAYIJ-PEVLUNPASA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "465.38420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "465.10275" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:31604 name: ferric ammonium citrate namespace: chebi_ontology def: "A mixture of indefinite composition that contains ferric and ammonium cations and citrate(3-) anions, ferric ammonium citrate may be obtained as red crystals or a brownish yellow powder or as green crystals or powder. It is added to foods as an acidity regulator and anticaking agent. It is also used as a positive oral contrast agent in magnetic resonance imaging, and was formerly administered orally as a source of iron for the treatment of iron-deficiency anaemia." [] subset: 3_STAR synonym: "ammonium ferric citrate" RELATED [ChemIDplus] synonym: "ammonium iron(III) citrate" RELATED [ChEBI] synonym: "E381" RELATED [ChEBI] synonym: "FerriSeltz" RELATED BRAND_NAME [KEGG_DRUG] synonym: "iron ammonium citrate" EXACT [] xref: AGR:IND21975024 {source="Europe PMC"} xref: CAS:1185-57-5 {source="ChemIDplus"} xref: DrugBank:DB09501 xref: FooDB:FDB014633 xref: KEGG:D01644 xref: MetaCyc:CPD-19639 xref: PMID:10394873 {source="Europe PMC"} xref: PMID:11050639 {source="Europe PMC"} xref: PMID:12460440 {source="Europe PMC"} xref: PMID:15009675 {source="Europe PMC"} xref: PMID:16182396 {source="Europe PMC"} xref: PMID:17478951 {source="Europe PMC"} xref: PMID:18509218 {source="Europe PMC"} xref: PMID:18849857 {source="Europe PMC"} xref: PMID:25006066 {source="Europe PMC"} xref: PMID:25721887 {source="Europe PMC"} xref: PMID:26224043 {source="Europe PMC"} xref: PMID:27898902 {source="Europe PMC"} xref: PMID:28578696 {source="Europe PMC"} xref: PMID:29619244 {source="Europe PMC"} xref: PMID:29890135 {source="Europe PMC"} xref: PMID:31521986 {source="Europe PMC"} xref: PMID:31850663 {source="Europe PMC"} xref: PMID:32587797 {source="Europe PMC"} xref: PMID:32871372 {source="Europe PMC"} xref: PMID:33532991 {source="Europe PMC"} xref: PMID:33746607 {source="Europe PMC"} xref: PMID:33791276 {source="Europe PMC"} xref: PMID:8626911 {source="Europe PMC"} xref: PMID:9657901 {source="Europe PMC"} xref: PMID:9847611 {source="Europe PMC"} xref: Reaxys:14508930 {source="Reaxys"} xref: Wikipedia:Ammonium_ferric_citrate is_a: CHEBI:190517 ! organic iron compound [Term] id: CHEBI:3168 name: brassicasterol namespace: chebi_ontology def: "An 3beta-sterol that is (22E)-ergosta-5,22-diene substituted by a hydroxy group at position 3beta. It is a phytosterol found in marine algae, fish, and rapeseed oil." [] subset: 3_STAR synonym: "(22E)-ergosta-5,22-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(22E,24R)-24-methylcholesta-5,22-dien-3beta-ol" RELATED [ChEBI] synonym: "(3beta,22E)-ergosta-5,22-dien-3-ol" RELATED [ChEBI] synonym: "24(R)-methylcholesta-5,22E-dien-3beta-ol" RELATED [HMDB] synonym: "24-methyl cholest-5,22-dien-3beta-ol" RELATED [ChEBI] synonym: "brassicasterin" RELATED [NIST_Chemistry_WebBook] synonym: "brassicasterol" EXACT [UniProt] synonym: "ergosta-5,22(E)-dien-3beta-ol" RELATED [ChemIDplus] synonym: "ergosta-5,22E-dien-3beta-ol" RELATED [HMDB] xref: CAS:474-67-9 {source="NIST Chemistry WebBook"} xref: CAS:474-67-9 {source="ChemIDplus"} xref: CAS:474-67-9 {source="KEGG COMPOUND"} xref: FooDB:FDB012496 xref: HMDB:HMDB0011181 xref: KEGG:C08813 xref: KNApSAcK:C00003646 xref: LIPID_MAPS_instance:LMST01030098 {source="LIPID MAPS"} xref: MetaCyc:CPD-4161 xref: PMID:11319028 {source="Europe PMC"} xref: PMID:12162789 {source="Europe PMC"} xref: PMID:15489546 {source="Europe PMC"} xref: PMID:21585343 {source="Europe PMC"} xref: PMID:29397797 {source="Europe PMC"} xref: PMID:30259993 {source="Europe PMC"} xref: PMID:30390455 {source="Europe PMC"} xref: PMID:30853340 {source="Europe PMC"} xref: PMID:30857717 {source="Europe PMC"} xref: PMID:31255261 {source="Europe PMC"} xref: PMID:31374906 {source="Europe PMC"} xref: Wikipedia:Brassicasterol is_a: CHEBI:26125 ! phytosterols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H46O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OILXMJHPFNGGTO-ZAUYPBDWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "398.675" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "398.35487" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)(CC[C@@]1([C@@]([C@@H](/C=C/[C@@H](C(C)C)C)C)(CC2)[H])C)[H])[H])[H]" xsd:string [Term] id: CHEBI:31742 name: kaempferol 3-O-beta-D-galactoside namespace: chebi_ontology def: "A beta-D-galactoside compound with a 4',5,7-trihydroxychromen-3-yl group at the anomeric position." [] subset: 3_STAR synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Kaempferol 3-O-beta-D-galactoside" EXACT [KEGG_COMPOUND] synonym: "kaempferol 3-O-β-D-galactoside" RELATED [] synonym: "Trifolin" RELATED [KEGG_COMPOUND] synonym: "Trifolioside" RELATED [HMDB] xref: Beilstein:1359975 {source="Beilstein"} xref: CAS:23627-87-4 {source="ChemIDplus"} xref: HMDB:HMDB0030864 xref: KEGG:C12626 xref: KNApSAcK:C00005137 xref: LIPID_MAPS_instance:LMPK12111663 {source="LIPID MAPS"} xref: MetaCyc:CPD-7260 xref: PMID:13534567 {source="Europe PMC"} xref: PMID:15631505 {source="Europe PMC"} xref: PMID:21923561 {source="Europe PMC"} xref: PMID:22117193 {source="Europe PMC"} xref: PMID:630002 {source="Europe PMC"} xref: Reaxys:1359975 {source="Reaxys"} xref: Wikipedia:Trifolin is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H20O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JPUKWEQWGBDDQB-DTGCRPNFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "448.37690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "448.10056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:31743 name: kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside namespace: chebi_ontology def: "A sophoroside that is kaempferol attached to a beta-D-sophorosyl residue at position 3 via a glycosidic linkage." [] subset: 3_STAR synonym: "3-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Kaempferol 3-O-beta-D-sophoroside" RELATED [KEGG_COMPOUND] synonym: "kaempferol 3-O-sophoroside" RELATED [ChemIDplus] synonym: "kaempferol 3-O-β-D-glucosyl-(1→2)-β-D-glucoside" RELATED [] synonym: "Kaempferol-3-O-beta-D-sophoroside" RELATED [KEGG_COMPOUND] synonym: "Sophoraflavonoloside" RELATED [KEGG_COMPOUND] xref: CAS:19895-95-5 {source="ChemIDplus"} xref: CAS:19895-95-5 {source="KEGG COMPOUND"} xref: KEGG:C12634 xref: KNApSAcK:C00005165 xref: MetaCyc:CPD-8067 xref: PMID:14577635 {source="Europe PMC"} xref: PMID:17566335 {source="Europe PMC"} xref: PMID:895396 {source="Europe PMC"} xref: Reaxys:75115 {source="Reaxys"} is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H30O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LKZDFKLGDGSGEO-UJECXLDQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "610.51750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "610.15338" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:31788 name: luteolin 7-O-neohesperidoside namespace: chebi_ontology def: "A disaccharide derivative that is luteolin substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "Lonicerin" RELATED [ChemIDplus] synonym: "Luteolin 7-O-neohesperidoside" EXACT [KEGG_COMPOUND] synonym: "luteolin 7-O-neohesperidoside" RELATED [] synonym: "Luteolin-7-O-rhamnoside" RELATED [ChemIDplus] synonym: "Luteolin-7-rutinoside" RELATED [ChemIDplus] synonym: "Luteoline-7-rhamnoglucoside" RELATED [ChemIDplus] synonym: "Scolymoside" RELATED [KEGG_COMPOUND] synonym: "Veronicastroside" RELATED [KEGG_COMPOUND] xref: CAS:25694-72-8 {source="KEGG COMPOUND"} xref: CAS:25694-72-8 {source="ChemIDplus"} xref: HMDB:HMDB0005799 xref: KEGG:C12630 xref: KNApSAcK:C00004283 xref: MetaCyc:LUTEOLIN-7-O-NEOHESPERIDOSIDE xref: Patent:KR20050005633 xref: PMID:18600298 {source="Europe PMC"} xref: PMID:19771866 {source="Europe PMC"} xref: PMID:21656372 {source="Europe PMC"} xref: Reaxys:1361176 {source="Reaxys"} is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H30O15" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SHPPXMGVUDNKLV-KMFFXDMSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "594.51810" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "594.15847" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)oc(cc4=O)-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:31793 name: magnesium carbonate namespace: chebi_ontology def: "A magnesium salt with formula CMgO3. Its hydrated forms, particularly the di-, tri-, and tetrahydrates occur as minerals." [] subset: 3_STAR synonym: "Magnesium carbonate" EXACT [KEGG_COMPOUND] synonym: "magnesium carbonate" EXACT IUPAC_NAME [IUPAC] synonym: "Magnesium carbonate anhydrous" RELATED [KEGG_COMPOUND] synonym: "Magnesiumkarbonat" RELATED [ChEBI] synonym: "MgCO3" RELATED [IUPAC] xref: CAS:546-93-0 {source="KEGG COMPOUND"} xref: CAS:546-93-0 {source="NIST Chemistry WebBook"} xref: CAS:546-93-0 {source="ChemIDplus"} xref: KEGG:C12893 xref: Wikipedia:Magnesium_Carbonate is_a: CHEBI:190299 ! organic magnesium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CMgO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CO3.Mg" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZLNQQNXFFQJAID-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "84.31390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "83.96979" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Mg++].[O-]C([O-])=O" xsd:string [Term] id: CHEBI:31799 name: malvidin 3-O-beta-D-glucoside namespace: chebi_ontology def: "An anthocyanin cation consisting of malvidin having a beta-D-glucosyl residue attached at the 3-hydroxy position." [] subset: 3_STAR synonym: "5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium-3-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Enin" RELATED [KEGG_COMPOUND] synonym: "Malvidin 3-O-glucoside" RELATED [KEGG_COMPOUND] synonym: "malvidin 3-O-β-D-glucoside" RELATED [] synonym: "Malvidin-3-glucoside" RELATED [KEGG_COMPOUND] xref: CAS:18470-06-9 {source="KEGG COMPOUND"} xref: CAS:7228-78-6 {source="KEGG COMPOUND"} xref: HMDB:HMDB0030777 xref: KEGG:C12140 xref: KNApSAcK:C00006735 xref: LIPID_MAPS_instance:LMPK12010372 {source="LIPID MAPS"} xref: Reaxys:1696096 {source="Reaxys"} is_a: CHEBI:35218 ! anthocyanin cation property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H25O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PXUQTDZNOHRWLI-OXUVVOBNSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "493.43740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "493.13405" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:31967 name: pelargonidin 3-O-beta-D-glucoside namespace: chebi_ontology def: "An anthocyanin cation consisting of pelargonidin having a beta-D-glucosyl residue attached at the 3-hydroxy position." [] subset: 3_STAR synonym: "3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride" RELATED [ChemIDplus] synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium chloride" RELATED [ChEBI] synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4'-hydroxyflavylium" EXACT IUPAC_NAME [IUPAC] synonym: "callistephin" RELATED [ChEBI] synonym: "Pelargonidin 3-glucoside" RELATED [KEGG_COMPOUND] synonym: "Pelargonidin 3-O-beta-D-glucoside" EXACT [KEGG_COMPOUND] synonym: "Pelargonidin 3-O-glucoside" RELATED [KEGG_COMPOUND] synonym: "Pelargonidin-3-glucopyranoside" RELATED [ChemIDplus] synonym: "Pelargonidin-3-glucoside" RELATED [ChemIDplus] xref: Beilstein:1672351 {source="Beilstein"} xref: Beilstein:3919123 {source="Beilstein"} xref: CAS:18466-51-8 {source="KEGG COMPOUND"} xref: CAS:18466-51-8 {source="ChemIDplus"} xref: KEGG:C12137 xref: KNApSAcK:C00006630 xref: LIPID_MAPS_instance:LMPK12010016 {source="LIPID MAPS"} xref: MetaCyc:PELARGONIDIN-3-GLUCOSIDE-CMPD xref: PMID:15656691 {source="Europe PMC"} xref: Reaxys:3901091 {source="Reaxys"} xref: Wikipedia:Callistephin is_a: CHEBI:4308 ! Dalbergin property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H21O10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ABVCUBUIXWJYSE-GQUPQBGVSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "433.38544" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "433.11292" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:31968 name: pelargonidin 3-O-rutinoside namespace: chebi_ontology def: "An anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position." [] subset: 3_STAR synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Pelargonidin 3-O-rutinoside" EXACT [KEGG_COMPOUND] xref: KEGG:C12644 xref: KNApSAcK:C00006639 is_a: CHEBI:38697 ! anthocyanin property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H31O14" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/p+1/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IFYOHQQBIKDHFT-ASZXTAQUSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "579.52660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "579.17083" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:31985 name: petunidin 3-O-beta-D-glucoside namespace: chebi_ontology def: "An anthocyanin cation that is petunidin substituted at position 3 by a beta-D-glucosyl residue" [] subset: 3_STAR synonym: "2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Petunidin 3-glucoside" RELATED [KEGG_COMPOUND] synonym: "Petunidin 3-O-beta-D-glucopyranoside" RELATED [HMDB] synonym: "petunidin 3-O-β-D-glucoside" RELATED [] xref: CAS:6988-81-4 {source="KEGG COMPOUND"} xref: HMDB:HMDB0038097 xref: KEGG:C12139 xref: KNApSAcK:C00006722 xref: LIPID_MAPS_instance:LMPK12010349 {source="LIPID MAPS"} xref: Reaxys:1613022 {source="Reaxys"} xref: Wikipedia:Petunidin-3-O-glucoside is_a: CHEBI:75318 ! petunidin property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H23O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CCQDWIRWKWIUKK-QKYBYQKWSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "479.41080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "479.11840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:32034 name: potassium bitartrate namespace: chebi_ontology def: "An organic potassium salt of L-tartaric acid. It is a by-product of winemaking and occurs naturally in grapes, the major fruit used to produce wine." [] subset: 3_STAR synonym: "acid potassium tartrate" RELATED [ChemIDplus] synonym: "cream of tartar" RELATED [ChemIDplus] synonym: "Faccla" RELATED BRAND_NAME [ChemIDplus] synonym: "Faccula" RELATED BRAND_NAME [ChemIDplus] synonym: "Faecla" RELATED BRAND_NAME [ChemIDplus] synonym: "Faecula" RELATED BRAND_NAME [ChemIDplus] synonym: "monopotassium tartrate" RELATED [ChemIDplus] synonym: "potassium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "potassium acid tartrate" RELATED [ChemIDplus] synonym: "potassium bitartrate" EXACT [ChemIDplus] synonym: "potassium hydrogen tartrate" RELATED [ChemIDplus] synonym: "potassium L-bitartrate" RELATED [ChemIDplus] synonym: "potassium L-tartrate" RELATED [ChemIDplus] synonym: "tartar" RELATED [ChemIDplus] synonym: "tartar cream" RELATED [ChemIDplus] synonym: "tartaric acid monopotassium salt" RELATED [ChemIDplus] xref: AGR:IND43756836 {source="Europe PMC"} xref: CAS:868-14-4 {source="ChemIDplus"} xref: DrugBank:DB11107 xref: FooDB:FDB016908 xref: KEGG:D01561 xref: PMID:22926733 {source="Europe PMC"} xref: PMID:25477685 {source="Europe PMC"} xref: PMID:27374600 {source="Europe PMC"} xref: PMID:28972743 {source="Europe PMC"} xref: PMID:31005706 {source="Europe PMC"} xref: PMID:31835564 {source="Europe PMC"} xref: PMID:32671853 {source="Europe PMC"} xref: Wikipedia:Potassium_bitartrate is_a: CHEBI:50394 ! organic potassium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H5O6.K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O6.K/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+1/p-1/t1-,2-;/m1./s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KYKNRZGSIGMXFH-ZVGUSBNCSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "188.176" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "187.97232" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[K+].O[C@H]([C@@H](O)C([O-])=O)C(O)=O" xsd:string [Term] id: CHEBI:32036 name: potassium sulfate namespace: chebi_ontology subset: 3_STAR synonym: "dipotassium sulfate" RELATED [ChemIDplus] synonym: "K2SO4" RELATED [IUPAC] synonym: "Kaliumsulfat" RELATED [ChEBI] synonym: "Potassium sulfate" EXACT [KEGG_COMPOUND] synonym: "potassium sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "potassium sulphate" RELATED [ChEBI] xref: CAS:7778-80-5 {source="ChemIDplus"} xref: CAS:7778-80-5 {source="NIST Chemistry WebBook"} xref: CAS:7778-80-5 {source="KEGG COMPOUND"} xref: KEGG:C13192 xref: KEGG:D01726 is_a: CHEBI:190303 ! inorganic potassium salt is_a: CHEBI:24840 ! inorganic sulfate salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "K2O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4S.2K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OTYBMLCTZGSZBG-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "174.26020" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.87914" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[K+].[K+].[O-]S([O-])(=O)=O" xsd:string [Term] id: CHEBI:32082 name: quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside namespace: chebi_ontology def: "A quercetin O-glucoside that is quercetin attached to a beta-D-sophorosyl residue at position 3 via a glycosidic linkage." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-3-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Baimaside" RELATED [KEGG_COMPOUND] synonym: "Quercetin 3-beta-D-sophoroside" RELATED [KEGG_COMPOUND] synonym: "Quercetin 3-O-sophoroside" RELATED [KEGG_COMPOUND] synonym: "quercetin 3-O-β-D-glucosyl-(1→2)-β-D-glucoside" RELATED [] synonym: "QUOSP" RELATED [KEGG_COMPOUND] xref: CAS:18609-17-1 {source="ChemIDplus"} xref: CAS:18609-17-1 {source="KEGG COMPOUND"} xref: KEGG:C12667 xref: KNApSAcK:C00005409 xref: PMID:12403302 {source="Europe PMC"} xref: PMID:15688956 {source="Europe PMC"} xref: PMID:20131841 {source="Europe PMC"} xref: PMID:22410419 {source="Europe PMC"} xref: PMID:24273859 {source="Europe PMC"} xref: PMID:25924517 {source="Europe PMC"} xref: PMID:28213296 {source="Europe PMC"} xref: PMID:31441626 {source="Europe PMC"} xref: PMID:31771913 {source="Europe PMC"} xref: PMID:9416471 {source="Europe PMC"} xref: Reaxys:1278846 {source="Reaxys"} is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H30O17" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RDUAJIJVNHKTQC-UJECXLDQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "626.51690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "626.14830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:32139 name: sodium hydrogencarbonate namespace: chebi_ontology subset: 3_STAR synonym: "baking soda" RELATED [ChemIDplus] synonym: "bicarbonate of soda" RELATED [ChemIDplus] synonym: "carbonic acid monosodium salt" RELATED [ChemIDplus] synonym: "E 500" RELATED [ChEBI] synonym: "E-500" RELATED [ChEBI] synonym: "E500" RELATED [ChEBI] synonym: "NaHCO3" RELATED [IUPAC] synonym: "Natriumhydrogenkarbonat" RELATED [ChemIDplus] synonym: "sodium acid carbonate" RELATED [ChemIDplus] synonym: "Sodium bicarbonate" RELATED [KEGG_COMPOUND] synonym: "sodium bicarbonate" EXACT [] synonym: "sodium hydrogen carbonate" RELATED [ChemIDplus] synonym: "Sodium hydrogencarbonate" EXACT [KEGG_COMPOUND] synonym: "sodium hydrogencarbonate" EXACT IUPAC_NAME [IUPAC] xref: CAS:144-55-8 {source="ChemIDplus"} xref: CAS:144-55-8 {source="KEGG COMPOUND"} xref: DrugBank:DB01390 xref: KEGG:C12603 xref: KEGG:D01203 xref: PPDB:2873 xref: Wikipedia:Sodium_Bicarbonate is_a: CHEBI:38702 ! inorganic sodium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHNaO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHO3.Na" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UIIMBOGNXHQVGW-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "84.00660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "83.98234" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].OC([O-])=O" xsd:string [Term] id: CHEBI:32145 name: sodium hydroxide namespace: chebi_ontology subset: 3_STAR synonym: "Aetznatron" RELATED [ChEBI] synonym: "caustic soda" RELATED [NIST_Chemistry_WebBook] synonym: "hydroxyde de sodium" RELATED [NIST_Chemistry_WebBook] synonym: "NaOH" RELATED [IUPAC] synonym: "Natriumhydroxid" RELATED [NIST_Chemistry_WebBook] synonym: "soda lye" RELATED [NIST_Chemistry_WebBook] synonym: "sodium hydrate" RELATED [NIST_Chemistry_WebBook] synonym: "Sodium hydroxide" EXACT [KEGG_COMPOUND] synonym: "sodium hydroxide" EXACT IUPAC_NAME [IUPAC] synonym: "soude caustique" RELATED [ChEBI] xref: CAS:1310-73-2 {source="NIST Chemistry WebBook"} xref: CAS:1310-73-2 {source="KEGG COMPOUND"} xref: CAS:1310-73-2 {source="ChemIDplus"} xref: Gmelin:68430 {source="Gmelin"} xref: KEGG:C12569 xref: KEGG:D01169 is_a: CHEBI:38702 ! inorganic sodium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HNaO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Na.H2O/h;1H2/q+1;/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HEMHJVSKTPXQMS-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "39.99711" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "39.99251" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[OH-].[Na+]" xsd:string [Term] id: CHEBI:32149 name: sodium sulfate namespace: chebi_ontology subset: 3_STAR synonym: "disodium sulfate" RELATED [NIST_Chemistry_WebBook] synonym: "disodium sulphate" RELATED [NIST_Chemistry_WebBook] synonym: "Na2SO4" RELATED [IUPAC] synonym: "Natriumsulfat" RELATED [NIST_Chemistry_WebBook] synonym: "salt cake" RELATED [NIST_Chemistry_WebBook] synonym: "Sodium sulfate" EXACT [KEGG_COMPOUND] synonym: "sodium sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "sodium sulfate, anhydrous" RELATED [NIST_Chemistry_WebBook] synonym: "sodium sulphate" RELATED [NIST_Chemistry_WebBook] xref: CAS:7757-82-6 {source="ChemIDplus"} xref: CAS:7757-82-6 {source="KEGG COMPOUND"} xref: CAS:7757-82-6 {source="NIST Chemistry WebBook"} xref: KEGG:C13199 xref: KEGG:D01732 is_a: CHEBI:24840 ! inorganic sulfate salt is_a: CHEBI:38702 ! inorganic sodium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Na2O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4S.2Na" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PMZURENOXWZQFD-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "142.04314" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "141.93127" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[Na+].[O-]S([O-])(=O)=O" xsd:string [Term] id: CHEBI:32357 name: trans-3-coumaric acid namespace: chebi_ontology def: "A 3-coumaric acid that is phenol substituted with trans-2-propenoic acid at position C-3." [] subset: 3_STAR synonym: "(2E)-3-(3-hydroxyphenyl)-2-propenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(2E)-3-(3-hydroxyphenyl)acrylic acid" RELATED [ChEBI] synonym: "(2E)-3-(3-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-3-(3-hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus] synonym: "3-Coumaric acid" RELATED [KEGG_COMPOUND] synonym: "m-Coumaric acid" RELATED [HMDB] synonym: "m-Hydroxycinnamic acid" RELATED [HMDB] synonym: "trans-3-Hydroxycinnamate" RELATED [KEGG_COMPOUND] synonym: "trans-3-Hydroxycinnamic acid" RELATED [HMDB] xref: Beilstein:2084229 {source="Beilstein"} xref: CAS:14755-02-3 {source="NIST Chemistry WebBook"} xref: CAS:14755-02-3 {source="ChemIDplus"} xref: CAS:588-30-7 {source="KEGG COMPOUND"} xref: Gmelin:2245631 {source="Gmelin"} xref: HMDB:HMDB0001713 xref: KEGG:C12621 xref: PMID:15120569 {source="Europe PMC"} xref: PMID:22014177 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:2084229 {source="Reaxys"} xref: Wikipedia:M-coumaric_acid is_a: CHEBI:47925 ! 3-coumaric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KKSDGJDHHZEWEP-SNAWJCMRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.15802" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.04734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)\\C=C\\c1cccc(O)c1" xsd:string [Term] id: CHEBI:32365 name: heptadecanoic acid namespace: chebi_ontology def: "A C17 saturated fatty acid and trace component of fats in ruminants." [] subset: 3_STAR synonym: "17:0" RELATED [ChEBI] synonym: "C17:0" RELATED [ChEBI] synonym: "CH3-[CH2]15-COOH" RELATED [IUPAC] synonym: "heptadecanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "heptadecoic acid" RELATED [ChEBI] synonym: "heptadecylic acid" RELATED [ChEBI] synonym: "margaric acid" RELATED [ChemIDplus] synonym: "margarinic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Margarinsaeure" RELATED [ChEBI] synonym: "n-heptadecanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-heptadecoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-heptadecylic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1781004 {source="Beilstein"} xref: CAS:506-12-7 {source="NIST Chemistry WebBook"} xref: CAS:506-12-7 {source="ChemIDplus"} xref: Gmelin:253195 {source="Gmelin"} xref: HMDB:HMDB0002259 xref: KNApSAcK:C00007426 xref: LIPID_MAPS_instance:LMFA01010017 {source="LIPID MAPS"} xref: MetaCyc:CPD-7830 xref: PMID:13269382 {source="Europe PMC"} xref: PMID:13400103 {source="Europe PMC"} xref: PMID:13403863 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:24708591 {source="Europe PMC"} xref: Reaxys:1781004 {source="Reaxys"} xref: Wikipedia:Heptadecanoic_acid is_a: CHEBI:26607 ! saturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H34O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KEMQGTRYUADPNZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "270.45066" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "270.25588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:3237 name: butein namespace: chebi_ontology def: "A chalcone that is (E)-chalcone bearing four additional hydroxy substituents at positions 2', 3, 4 and 4'." [] subset: 3_STAR synonym: "(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one" RELATED [ChEBI] synonym: "(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-2',3,4,4'-terahydroxychalcone" RELATED [ChEBI] synonym: "2',3,4,4'-Tetrahydroxychalcone" RELATED [ChemIDplus] synonym: "2',4',3,4-tetrahydroxychalcone" RELATED [MetaCyc] synonym: "3,4,2',4'-Tetrahydroxychalcone" RELATED [ChemIDplus] synonym: "Butein" EXACT [KEGG_COMPOUND] xref: CAS:487-52-5 {source="KEGG COMPOUND"} xref: CAS:487-52-5 {source="ChemIDplus"} xref: Chemspider:4444634 xref: FooDB:FDB000082 xref: KEGG:C08578 xref: KNApSAcK:C00006941 xref: LINCS:LSM-42896 xref: LIPID_MAPS_instance:LMPK12120111 {source="LIPID MAPS"} xref: MetaCyc:BUTEIN xref: PDBeChem:BUN xref: PMID:12939617 {source="Europe PMC"} xref: PMID:19643530 {source="Europe PMC"} xref: PMID:20515942 {source="Europe PMC"} xref: PMID:20681544 {source="Europe PMC"} xref: PMID:20696233 {source="Europe PMC"} xref: PMID:20826149 {source="Europe PMC"} xref: PMID:21131551 {source="Europe PMC"} xref: PMID:21170936 {source="Europe PMC"} xref: PMID:21212525 {source="Europe PMC"} xref: PMID:21770460 {source="Europe PMC"} xref: PMID:21964506 {source="Europe PMC"} xref: PMID:22114764 {source="Europe PMC"} xref: PMID:22155143 {source="Europe PMC"} xref: PMID:22180353 {source="Europe PMC"} xref: PMID:22185775 {source="Europe PMC"} xref: PMID:22245810 {source="Europe PMC"} xref: PMID:26081470 {source="Europe PMC"} xref: PMID:29258953 {source="Europe PMC"} xref: PMID:30344763 {source="Europe PMC"} xref: PMID:31665136 {source="Europe PMC"} xref: PMID:32033283 {source="Europe PMC"} xref: PMID:32181410 {source="Europe PMC"} xref: PMID:32325749 {source="Europe PMC"} xref: PMID:32642916 {source="Europe PMC"} xref: PMID:32663368 {source="Europe PMC"} xref: PMID:33209079 {source="Europe PMC"} xref: PMID:33294263 {source="Europe PMC"} xref: PMID:33325610 {source="Europe PMC"} xref: PMID:34271434 {source="Europe PMC"} xref: PMID:34481015 {source="Europe PMC"} xref: Reaxys:2056928 {source="Reaxys"} xref: Wikipedia:Butein is_a: CHEBI:23086 ! chalcones property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AYMYWHCQALZEGT-ORCRQEGFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "272.256" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "272.06847" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1=CC(O)=C(C=C1)C(=O)\\C=C\\C1=CC(O)=C(O)C=C1" xsd:string [Term] id: CHEBI:32374 name: trans-4-coumaric acid namespace: chebi_ontology alt_id: CHEBI:1812 alt_id: CHEBI:27061 alt_id: CHEBI:43108 def: "The trans-isomer of 4-coumaric acid." [] subset: 3_STAR synonym: "(2E)-3-(4-hydroxyphenyl)acrylic acid" RELATED [ChEBI] synonym: "(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-3-(4-hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus] synonym: "(E)-p-coumaric acid" RELATED [NIST_Chemistry_WebBook] synonym: "(E)-p-hydroxycinnamic acid" RELATED [ChemIDplus] synonym: "4'-HYDROXYCINNAMIC ACID" RELATED [PDBeChem] synonym: "4-Hydroxycinnamic acid" RELATED [KEGG_COMPOUND] synonym: "naringeninic acid" RELATED [NIST_Chemistry_WebBook] synonym: "p-Coumaric acid" RELATED [KEGG_COMPOUND] synonym: "trans-4-coumaric acid" RELATED [] synonym: "trans-4-hydroxycinnamic acid" RELATED [ChemIDplus] synonym: "trans-p-coumaric acid" RELATED [NIST_Chemistry_WebBook] synonym: "trans-p-coumarinic acid" RELATED [ChemIDplus] synonym: "trans-p-Hydroxycinnamate" RELATED [KEGG_COMPOUND] synonym: "trans-p-hydroxycinnamic acid" RELATED [ChemIDplus] xref: Beilstein:2207383 {source="Beilstein"} xref: CAS:501-98-4 {source="ChemIDplus"} xref: CAS:501-98-4 {source="NIST Chemistry WebBook"} xref: CAS:501-98-4 {source="KEGG COMPOUND"} xref: CAS:7400-08-0 {source="KEGG COMPOUND"} xref: Gmelin:2245630 {source="Gmelin"} xref: HMDB:HMDB0002035 xref: KEGG:C00811 xref: KNApSAcK:C00000152 xref: KNApSAcK:C00000580 xref: PDBeChem:HC4 xref: PMID:1057163 {source="Europe PMC"} xref: PMID:12231735 {source="Europe PMC"} xref: PMID:22511179 {source="Europe PMC"} xref: Reaxys:2207383 {source="Reaxys"} xref: Wikipedia:P-Coumaric_acid is_a: CHEBI:36090 ! 4-coumaric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NGSWKAQJJWESNS-ZZXKWVIFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.15802" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.04734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)\\C=C\\c1ccc(O)cc1" xsd:string [Term] id: CHEBI:32389 name: all-cis-octadeca-6,9,12,15-tetraenoic acid namespace: chebi_ontology def: "An octadecatetraenoic acid having four double bonds located at positions 6, 9, 12 and 15 (the all-cis-isomer). It has been isolated from Lithospermum officinale and fish oils." [] subset: 3_STAR synonym: "(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(6Z,9Z,12Z,15Z)-Octadecatetraenoic acid" RELATED [KEGG_COMPOUND] synonym: "6,9,12,15-Octadecatetraenoic acid" RELATED [KEGG_COMPOUND] synonym: "SDA" RELATED [ChEBI] synonym: "stearidonic acid" RELATED [] synonym: "stearidonic acid" RELATED [ChEBI] xref: Beilstein:1712973 {source="Beilstein"} xref: CAS:20290-75-9 {source="ChemIDplus"} xref: CAS:20290-75-9 {source="KEGG COMPOUND"} xref: HMDB:HMDB0006547 xref: KEGG:C16300 xref: KNApSAcK:C00000405 xref: LIPID_MAPS_instance:LMFA01030357 {source="LIPID MAPS"} xref: MetaCyc:CPD-12653 xref: Patent:CA2827585 xref: Patent:KR20130045846 xref: PMID:23932357 {source="Europe PMC"} xref: PMID:24553695 {source="Europe PMC"} xref: Reaxys:1712973 {source="Reaxys"} xref: Wikipedia:Stearidonic_acid is_a: CHEBI:25681 ! omega-3 fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H28O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JIWBIWFOSCKQMA-LTKCOYKYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "276.41370" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "276.20893" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O" xsd:string [Term] id: CHEBI:32425 name: (11Z)-icos-11-enoic acid namespace: chebi_ontology def: "An icosenoic acid having a cis- double bond at position 11." [] subset: 3_STAR synonym: "(11Z)-Eicosenoic acid" RELATED [KEGG_COMPOUND] synonym: "(11Z)-icos-11-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(11Z)-Icosenoic acid" RELATED [KEGG_COMPOUND] synonym: "(Z)-eicos-11-enoic acid" RELATED [ChEBI] synonym: "(Z)-icos-11-enoic acid" RELATED [ChEBI] synonym: "(Z)-Icosa-11-enoic acid" RELATED [KEGG_COMPOUND] synonym: "11-Eicosenoic acid" RELATED [KEGG_COMPOUND] synonym: "11-Icosenoic acid" RELATED [KEGG_COMPOUND] synonym: "20:1" RELATED [ChEBI] synonym: "cis-11-eicosenoic acid" RELATED [ChEBI] synonym: "cis-Delta(11)-eicosenoic acid" RELATED [ChEBI] synonym: "cis-gondoic acid" RELATED [ChEBI] synonym: "Eicosenoic acid" RELATED [KEGG_COMPOUND] synonym: "gondoic acid" RELATED [] synonym: "gondoic acid" RELATED [ChEBI] synonym: "Z-Delta(11)-Eicosensaeure" RELATED [ChEBI] xref: Beilstein:1727313 {source="Beilstein"} xref: HMDB:HMDB0002231 xref: KEGG:C16526 xref: KNApSAcK:C00035628 xref: LIPID_MAPS_instance:LMFA01030085 {source="LIPID MAPS"} xref: PMID:11929276 {source="Europe PMC"} xref: PMID:14667942 {source="Europe PMC"} xref: PMID:16581239 {source="Europe PMC"} xref: PMID:34287699 {source="Europe PMC"} xref: PMID:37130451 {source="Europe PMC"} xref: Reaxys:1727313 {source="Reaxys"} is_a: CHEBI:25413 ! monounsaturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H38O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BITHHVVYSMSWAG-KTKRTIGZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "310.522" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "310.28718" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(CCCCCCCCC/C=C\\CCCCCCCC)O" xsd:string [Term] id: CHEBI:32446 name: all-trans-neoxanthin namespace: chebi_ontology alt_id: CHEBI:22344 alt_id: CHEBI:44249 alt_id: CHEBI:7517 def: "A neoxanthin in which all of the double bonds have trans geometry." [] subset: 3_STAR synonym: "(3S,3'S,5R,5'R,6R,6'S,8R)-6,7-didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,3',5-triol" EXACT IUPAC_NAME [IUPAC] synonym: "(3S,5R,6R,3'S,5'R,6'S)-6,7-didehydro-5',6'-epoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5,3'-triol" EXACT IUPAC_NAME [IUPAC] synonym: "all-trans-Neoxanthin" EXACT [KEGG_COMPOUND] synonym: "all-trans-neoxanthin" EXACT [UniProt] synonym: "all-trans-neoxanthin" RELATED [] synonym: "Neoxanthin" RELATED [KEGG_COMPOUND] xref: Beilstein:101197 {source="Beilstein"} xref: CAS:14660-91-4 {source="ChemIDplus"} xref: CAS:14660-91-4 {source="KEGG COMPOUND"} xref: COMe:MOL000106 xref: HMDB:HMDB0003020 xref: KEGG:C08606 xref: KEGG:C13431 xref: KNApSAcK:C00003780 xref: MetaCyc:CPD1F-135 xref: PMID:11029576 {source="Europe PMC"} xref: PMID:13706623 {source="Europe PMC"} xref: PMID:15333710 {source="Europe PMC"} xref: PMID:22502907 {source="Europe PMC"} xref: PMID:8610051 {source="Europe PMC"} xref: Reaxys:101197 {source="Reaxys"} is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22-,33-,34-,38+,39+,40-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PGYAYSRVSAJXTE-MTYISEJWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "600.884" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "600.41786" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@](=C(\\C(=C\\C=C\\C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\[C@@]12[C@@](C[C@H](CC1(C)C)O)(O2)C)/C)/C)\\C)\\C)[H])=C3C(C[C@H](O)C[C@@]3(C)O)(C)C" xsd:string [Term] id: CHEBI:32588 name: potassium chloride namespace: chebi_ontology def: "A metal chloride salt with a K(+) counterion." [] subset: 3_STAR synonym: "[KCl]" RELATED [MolBase] synonym: "Kaliumchlorid" RELATED [ChEBI] synonym: "Kaon-Cl 10" RELATED BRAND_NAME [KEGG_DRUG] synonym: "KCl" RELATED [IUPAC] synonym: "Klor-con" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Klotrix" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Monopotassium chloride" RELATED [DrugBank] synonym: "muriate of potash" RELATED [NIST_Chemistry_WebBook] synonym: "potassium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "sylvite" RELATED [ChEBI] xref: CAS:7447-40-7 {source="NIST Chemistry WebBook"} xref: CAS:7447-40-7 {source="ChemIDplus"} xref: DrugBank:DB00761 xref: KEGG:D02060 xref: MetaCyc:KCL xref: MolBase:881 xref: Reaxys:3534978 {source="Reaxys"} xref: Wikipedia:Potassium_Chloride is_a: CHEBI:190303 ! inorganic potassium salt is_a: CHEBI:36093 ! inorganic chloride property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClK" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClH.K/h1H;/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WCUXLLCKKVVCTQ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.55100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "73.93256" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-].[K+]" xsd:string [Term] id: CHEBI:32599 name: magnesium sulfate namespace: chebi_ontology def: "A magnesium salt having sulfate as the counterion." [] subset: 3_STAR synonym: "magnesium sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "Magnesium sulfate (1:1)" RELATED [ChemIDplus] synonym: "magnesium sulfate anhydrous" RELATED [ChemIDplus] synonym: "magnesium sulphate" RELATED [NIST_Chemistry_WebBook] synonym: "magnesium(II) sulfate" RELATED [NIST_Chemistry_WebBook] synonym: "Magnesiumsulfat" RELATED [ChEBI] synonym: "MgSO4" RELATED [IUPAC] synonym: "sulfuric acid magnesium salt" RELATED [NIST_Chemistry_WebBook] synonym: "sulphate of magnesia" RELATED [ChEBI] xref: CAS:7487-88-9 {source="NIST Chemistry WebBook"} xref: CAS:7487-88-9 {source="ChemIDplus"} xref: DrugBank:DB00653 xref: PMID:10723972 {source="Europe PMC"} xref: PMID:11251702 {source="Europe PMC"} xref: PMID:15357561 {source="Europe PMC"} xref: PMID:19805935 {source="Europe PMC"} xref: PMID:31092073 {source="Europe PMC"} xref: PMID:31412352 {source="Europe PMC"} xref: PMID:32063925 {source="Europe PMC"} xref: PMID:32256123 {source="Europe PMC"} xref: PMID:8991630 {source="Europe PMC"} xref: Reaxys:4208125 {source="Reaxys"} is_a: CHEBI:24840 ! inorganic sulfate salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "MgO4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Mg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CSNNHWWHGAXBCP-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.36860" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.93677" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Mg++].[O-]S([O-])(=O)=O" xsd:string [Term] id: CHEBI:32816 name: pyruvic acid namespace: chebi_ontology alt_id: CHEBI:26466 alt_id: CHEBI:45253 alt_id: CHEBI:8685 def: "A 2-oxo monocarboxylic acid that is the 2-keto derivative of propionic acid. It is a metabolite obtained during glycolysis." [] subset: 3_STAR synonym: "2-ketopropionic acid" RELATED [ChemIDplus] synonym: "2-Oxopropanoic acid" RELATED [KEGG_COMPOUND] synonym: "2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-oxopropanoic acid" RELATED [ChEBI] synonym: "2-Oxopropansaeure" RELATED [ChemIDplus] synonym: "2-Oxopropionsaeure" RELATED [ChemIDplus] synonym: "Acetylformic acid" RELATED [HMDB] synonym: "acetylformic acid" RELATED [NIST_Chemistry_WebBook] synonym: "acide pyruvique" RELATED [ChEBI] synonym: "alpha-ketopropionic acid" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-Oxopropionsaeure" RELATED [ChemIDplus] synonym: "Brenztraubensaeure" RELATED [ChEBI] synonym: "BTS" RELATED [ChemIDplus] synonym: "CH3COCOOH" RELATED [NIST_Chemistry_WebBook] synonym: "Pyroracemic acid" RELATED [KEGG_COMPOUND] synonym: "PYRUVIC ACID" EXACT [PDBeChem] synonym: "Pyruvic acid" EXACT [KEGG_COMPOUND] synonym: "pyruvic acid" EXACT [ChEBI] xref: Beilstein:506211 {source="Beilstein"} xref: CAS:127-17-3 {source="ChemIDplus"} xref: CAS:127-17-3 {source="NIST Chemistry WebBook"} xref: DrugBank:DB00119 xref: ECMDB:ECMDB00243 xref: Gmelin:101087 {source="Gmelin"} xref: HMDB:HMDB0000243 xref: KEGG:C00022 xref: KNApSAcK:C00001200 xref: LIPID_MAPS_instance:LMFA01060077 {source="LIPID MAPS"} xref: MetaCyc:PYRUVATE xref: PDBeChem:PYR xref: PMID:11762589 {source="Europe PMC"} xref: PMID:19260671 {source="Europe PMC"} xref: PMID:22150460 {source="Europe PMC"} xref: PMID:22233273 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:506211 {source="Reaxys"} xref: Wikipedia:Pyruvic_acid xref: YMDB:YMDB00175 is_a: CHEBI:64709 ! organic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LCTONWCANYUPML-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "88.06206" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.01604" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)C(O)=O" xsd:string [Term] id: CHEBI:32980 name: phloretic acid namespace: chebi_ontology alt_id: CHEBI:19934 alt_id: CHEBI:43113 alt_id: CHEBI:8110 def: "A hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position." [] subset: 3_STAR synonym: "3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-(4-Hydroxyphenyl)propionic acid" RELATED [KEGG_COMPOUND] synonym: "3-(p-hydroxyphenyl)propionic acid" RELATED [NIST_Chemistry_WebBook] synonym: "4-Hydroxyphenylpropionic acid" RELATED [NIST_Chemistry_WebBook] synonym: "beta-(p-hydroxyphenyl)propionic acid" RELATED [NIST_Chemistry_WebBook] synonym: "desaminotyrosine" RELATED [ChEBI] synonym: "Dihydro-p-coumaric acid" RELATED [HMDB] synonym: "HYDROXYPHENYL PROPIONIC ACID" RELATED [PDBeChem] synonym: "p-Hydroxyhydrocinnamic acid" RELATED [HMDB] synonym: "p-hydroxyphenylpropionic acid" RELATED [HMDB] synonym: "Phloretic acid" EXACT [KEGG_COMPOUND] synonym: "Phloretinic acid" RELATED [HMDB] xref: Beilstein:2209841 {source="ChemIDplus"} xref: CAS:501-97-3 {source="ChemIDplus"} xref: CAS:501-97-3 {source="NIST Chemistry WebBook"} xref: CAS:501-97-3 {source="KEGG COMPOUND"} xref: DrugBank:DB03897 xref: HMDB:HMDB0002199 xref: KEGG:C01744 xref: KNApSAcK:C00029471 xref: PDBeChem:HPP xref: PMID:1623136 {source="Europe PMC"} xref: PMID:16656273 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:19176242 {source="Europe PMC"} xref: PMID:21109029 {source="Europe PMC"} xref: PMID:21141880 {source="Europe PMC"} xref: PMID:5354935 {source="Europe PMC"} xref: PMID:6531939 {source="Europe PMC"} xref: Reaxys:2209841 {source="Reaxys"} is_a: CHEBI:64709 ! organic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NMHMNPHRMNGLLB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "166.17390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.06299" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CCc1ccc(O)cc1" xsd:string [Term] id: CHEBI:33004 name: vanadium(2+) namespace: chebi_ontology subset: 3_STAR synonym: "V(2+)" RELATED [IUPAC] synonym: "vanadium(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "vanadium(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "vanadium(2+), ion" RELATED [ChemIDplus] synonym: "vanadium(II) cation" EXACT IUPAC_NAME [IUPAC] xref: CAS:15121-26-3 {source="ChemIDplus"} xref: Gmelin:6864 {source="Gmelin"} is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "V" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/V/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BLSRSXLJVJVBIK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "50.94150" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "50.94286" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[V++]" xsd:string [Term] id: CHEBI:33006 name: chromium(2+) namespace: chebi_ontology subset: 3_STAR synonym: "chromium(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "chromium(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "chromium(II) cation" EXACT IUPAC_NAME [IUPAC] synonym: "chromous ion" RELATED [ChemIDplus] synonym: "Cr(2+)" RELATED [IUPAC] xref: CAS:22541-79-3 {source="ChemIDplus"} xref: Gmelin:6854 {source="Gmelin"} is_a: CDNO:0000022 ! dietary chromium property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cr" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cr/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UZEDIBTVIIJELN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "51.99610" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "51.93941" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cr++]" xsd:string [Term] id: CHEBI:3311 name: calcium carbonate namespace: chebi_ontology def: "A calcium salt with formula CCaO3." [] subset: 3_STAR synonym: "CaCO3" RELATED [IUPAC] synonym: "Calcium carbonate" EXACT [KEGG_COMPOUND] synonym: "calcium carbonate" EXACT IUPAC_NAME [IUPAC] synonym: "calcium carbonate (1:1)" RELATED [ChemIDplus] synonym: "calcium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC] synonym: "Calciumcarbonat" RELATED [ChEBI] synonym: "carbonate de calcium" RELATED [ChEBI] synonym: "carbonato de calcio" RELATED [ChEBI] synonym: "carbonic acid calcium salt (1:1)" RELATED [ChemIDplus] synonym: "E 170" RELATED [ChEBI] synonym: "Kalziumkarbonat" RELATED [ChEBI] synonym: "kohlensaurer Kalk" RELATED [ChEBI] synonym: "Precipitated calcium carbonate" RELATED [KEGG_COMPOUND] xref: BPDB:108 xref: CAS:471-34-1 {source="ChemIDplus"} xref: CAS:471-34-1 {source="NIST Chemistry WebBook"} xref: CAS:471-34-1 {source="KEGG COMPOUND"} xref: DrugBank:DB06724 xref: KEGG:C08129 xref: KEGG:D00932 xref: PPDB:108 xref: Reaxys:8008338 {source="Reaxys"} xref: Wikipedia:Calcium_carbonate is_a: CHEBI:190295 ! inorganic calcium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CCaO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CO3.Ca" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VTYYLEPIZMXCLO-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "100.087" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "99.94733" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ca+2].C(=O)([O-])[O-]" xsd:string [Term] id: CHEBI:3312 name: calcium dichloride namespace: chebi_ontology subset: 3_STAR synonym: "[CaCl2]" RELATED [MolBase] synonym: "CaCl2" RELATED [IUPAC] synonym: "calcium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "Calcium chloride anhydrous" RELATED [KEGG_COMPOUND] synonym: "calcium chloride anhydrous" RELATED [ChemIDplus] synonym: "calcium dichloride" EXACT IUPAC_NAME [IUPAC] xref: AGR:IND607339542 {source="Europe PMC"} xref: CAS:10043-52-4 {source="NIST Chemistry WebBook"} xref: CAS:10043-52-4 {source="ChemIDplus"} xref: CAS:10043-52-4 {source="KEGG COMPOUND"} xref: DrugBank:DB01164 xref: FooDB:FDB015404 xref: HMDB:HMDB0303526 xref: KEGG:C08130 xref: MetaCyc:CPD0-1589 xref: MolBase:1869 xref: PMID:11057678 {source="Europe PMC"} xref: PMID:13333715 {source="Europe PMC"} xref: PMID:32018153 {source="Europe PMC"} xref: PMID:32441097 {source="Europe PMC"} xref: PMID:34618995 {source="Europe PMC"} xref: PMID:34981086 {source="Europe PMC"} xref: PMID:35159430 {source="Europe PMC"} xref: PMID:35159592 {source="Europe PMC"} xref: PMID:35200459 {source="Europe PMC"} xref: PMID:35260323 {source="Europe PMC"} xref: PPDB:109 xref: Wikipedia:Calcium_Chloride is_a: CHEBI:190295 ! inorganic calcium salt is_a: CHEBI:36093 ! inorganic chloride property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CaCl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UXVMQQNJUSDDNG-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "110.98340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "109.90030" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-].[Cl-].[Ca++]" xsd:string [Term] id: CHEBI:33192 name: sodium cyanide namespace: chebi_ontology def: "A cyanide salt containing equal numbers of sodium cations and cyanide anions." [] subset: 3_STAR synonym: "cyanide of sodium" RELATED [NIST_Chemistry_WebBook] synonym: "NaCN" RELATED [IUPAC] synonym: "Natriumcyanid" RELATED [ChEBI] synonym: "Natriumzyanid" RELATED [ChEBI] synonym: "sodium cyanide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3587243 {source="ChemIDplus"} xref: CAS:143-33-9 {source="ChemIDplus"} xref: CAS:143-33-9 {source="NIST Chemistry WebBook"} xref: CAS:143-33-9 {source="KEGG COMPOUND"} xref: Gmelin:1041163 {source="Gmelin"} xref: KEGG:C18673 xref: PMID:12782041 {source="Europe PMC"} xref: PMID:19831452 {source="Europe PMC"} xref: PMID:22710495 {source="Europe PMC"} xref: PMID:25895263 {source="Europe PMC"} is_a: CHEBI:38702 ! inorganic sodium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CNNa" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CN.Na/c1-2;/q-1;+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MNWBNISUBARLIT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "49.007" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "48.99284" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C-]#N.[Na+]" xsd:string [Term] id: CHEBI:33234 name: vitamin E namespace: chebi_ontology def: "Any member of a group of fat-soluble chromanols that exhibit biological activity against vitamin E deficiency. The vitamers in this class consists of a chroman-6-ol core which is substituted at position 2 by a methyl group and (also at position 2) either a saturated or a triply-unsaturated hydrocarbon chain consisting of three isoprenoid units. The major function of vitamin E is to act as a natural antioxidant by scavenging free radicals and molecular oxygen." [] subset: 3_STAR synonym: "vitamin E" EXACT [ChemIDplus] synonym: "vitamin E vitamer" RELATED [ChEBI] synonym: "vitamin E vitamers" RELATED [ChEBI] synonym: "vitamin-E" RELATED [ChEBI] synonym: "vitamins E" RELATED [ChEBI] xref: MetaCyc:Vitamin-E xref: PMID:33684201 {source="Europe PMC"} xref: PMID:33847203 {source="Europe PMC"} xref: PMID:33896432 {source="Europe PMC"} xref: PMID:34277234 {source="Europe PMC"} xref: PMID:34278890 {source="Europe PMC"} xref: PMID:7898412 {source="Europe PMC"} xref: PMID:7901680 {source="Europe PMC"} xref: Wikipedia:Vitamin_E is_a: CDNO:0000014 ! vitamin (molecular entity) [Term] id: CHEBI:33235 name: tocotrienol namespace: chebi_ontology def: "A tocol in which the hydrocarbon chain at position 2 contains three double bonds." [] subset: 3_STAR synonym: "tocotrienol" EXACT [ChemIDplus] synonym: "tocotrienols" RELATED [ChEBI] xref: CAS:6829-55-6 {source="ChemIDplus"} xref: PMID:15671205 {source="Europe PMC"} xref: PMID:18997413 {source="Europe PMC"} xref: Reaxys:19981754 {source="Reaxys"} xref: Wikipedia:Tocotrienol is_a: CHEBI:33234 ! vitamin E [Term] id: CHEBI:33237 name: vitamin D4 namespace: chebi_ontology def: "It is present in mushrooms." [] subset: 3_STAR synonym: "(24S)-methylcalciol" RELATED [JCBN] synonym: "(3beta,5Z,7E)-9,10-secoergosta-5,7,10(19)-trien-3-ol" RELATED [ChEBI] synonym: "(3S)-9,10-seco-5Z,7E,10(19)-ergostatrien-3-ol" RELATED [LIPID_MAPS] synonym: "(3S,5Z,7E)-9,10-secoergosta-5,7,10(19)-trien-3-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(5Z,7E)-(3S)-9,10-Seco-5,7,10(19)-ergostatrien-3-ol" RELATED [KEGG_COMPOUND] synonym: "(5Z,7E)-(3S)-9,10-secoergosta-5,7,10(19)-trien-3-ol" RELATED [JCBN] synonym: "22,23-dihydroercalciol" RELATED [JCBN] synonym: "22,23-dihydroergocalciferol" RELATED [JCBN] synonym: "22-Dihydroergocalciferol" RELATED [KEGG_COMPOUND] synonym: "24S-methylcalciol" RELATED [ChemIDplus] synonym: "Vitamin D4" EXACT [ChemIDplus] synonym: "vitamin D4" EXACT [ChemIDplus] xref: AGR:IND601134157 {source="Europe PMC"} xref: AGR:IND605677191 {source="Europe PMC"} xref: Beilstein:3221782 {source="Beilstein"} xref: CAS:511-28-4 {source="ChemIDplus"} xref: Chemspider:4574179 xref: KEGG:C18192 xref: LIPID_MAPS_instance:LMST03030001 {source="LIPID MAPS"} xref: PMID:22870201 {source="Europe PMC"} xref: PMID:24295670 {source="Europe PMC"} xref: PMID:24494050 {source="Europe PMC"} xref: PMID:27323764 {source="Europe PMC"} xref: PMID:34181690 {source="Europe PMC"} xref: Wikipedia:22-Dihydroergocalciferol is_a: CHEBI:27300 ! vitamin D property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H46O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DIPPFEXMRDPFBK-JPWDPSJFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "398.66424" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "398.35487" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@H](C)C(C)C" xsd:string [Term] id: CHEBI:33261 name: organosulfur compound namespace: chebi_ontology alt_id: CHEBI:23010 alt_id: CHEBI:25714 def: "An organosulfur compound is a compound containing at least one carbon-sulfur bond." [] subset: 3_STAR synonym: "organosulfur compound" EXACT [ChEBI] synonym: "organosulfur compounds" RELATED [ChEBI] xref: Wikipedia:Organosulfur_compounds is_a: CDNO:0000021 ! dietary sulfur [Term] id: CHEBI:33270 name: alpha-tocotrienol namespace: chebi_ontology alt_id: CHEBI:35062 def: "A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5, 7 and 8 and a farnesyl chain at position 2. It has been found in palm oil derived from Elaeis guineensis." [] subset: 3_STAR synonym: "(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol" RELATED [IUPAC] synonym: "(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-tocotrienol" EXACT [KEGG_COMPOUND] synonym: "alpha-tocotrienol" EXACT [UniProt] synonym: "alpha-tocotrienol" EXACT [ChemIDplus] synonym: "alpha-tocotrienol" EXACT [LIPID_MAPS] synonym: "zeta1-tocopherol" RELATED [LIPID_MAPS] synonym: "zeta1-tocopherol" RELATED [ChemIDplus] synonym: "α-tocotrienol" RELATED [] xref: Beilstein:45723 {source="Beilstein"} xref: Beilstein:5484296 {source="Beilstein"} xref: CAS:1721-51-3 {source="KEGG COMPOUND"} xref: CAS:1721-51-3 {source="ChemIDplus"} xref: Chemspider:4445512 xref: FooDB:FDB002434 xref: HMDB:HMDB0006327 xref: KEGG:C14153 xref: KNApSAcK:C00035044 xref: LIPID_MAPS_instance:LMPR02020054 {source="LIPID MAPS"} xref: MetaCyc:CPD-15836 xref: Patent:EP2362875 xref: Patent:US2010105930 xref: Patent:WO2010051277 xref: PMCID:PMC7259054 {source="Europe PMC"} xref: PMID:11160563 {source="Europe PMC"} xref: PMID:12030315 {source="Europe PMC"} xref: PMID:12521598 {source="Europe PMC"} xref: PMID:12524170 {source="Europe PMC"} xref: PMID:12566479 {source="Europe PMC"} xref: PMID:12739983 {source="Europe PMC"} xref: PMID:12788481 {source="Europe PMC"} xref: PMID:15527824 {source="Europe PMC"} xref: PMID:16166580 {source="Europe PMC"} xref: PMID:16257640 {source="Europe PMC"} xref: PMID:16616508 {source="Europe PMC"} xref: PMID:16771695 {source="Europe PMC"} xref: PMID:16923160 {source="Europe PMC"} xref: PMID:17331802 {source="Europe PMC"} xref: PMID:20028458 {source="Europe PMC"} xref: PMID:20823491 {source="Europe PMC"} xref: PMID:22013739 {source="Europe PMC"} xref: PMID:22252050 {source="Europe PMC"} xref: PMID:24013375 {source="Europe PMC"} xref: PMID:30110365 {source="Europe PMC"} xref: PMID:31905614 {source="Europe PMC"} xref: PMID:7808307 {source="Europe PMC"} xref: Reaxys:5484296 {source="Reaxys"} xref: Wikipedia:Alpha-Tocotrienol is_a: CHEBI:33235 ! tocotrienol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H44O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RZFHLOLGZPDCHJ-XZXLULOTSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "424.65846" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "424.33413" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1" xsd:string [Term] id: CHEBI:33275 name: beta-tocotrienol namespace: chebi_ontology alt_id: CHEBI:35070 def: "A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5 and 8 and a farnesyl chain at position 2. It has been isolated from various cultivars of wheat." [] subset: 3_STAR synonym: "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol" RELATED [IUPAC] synonym: "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(2R)-3,4-dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus] synonym: "beta-tocotrienol" EXACT [ChemIDplus] synonym: "beta-tocotrienol" EXACT [KEGG_COMPOUND] synonym: "beta-tocotrienol" EXACT [UniProt] synonym: "epsilon-tocopherol" RELATED [ChemIDplus] synonym: "β-tocotrienol" RELATED [] xref: AGR:IND44045372 {source="Europe PMC"} xref: AGR:IND607266641 {source="Europe PMC"} xref: Beilstein:43513 {source="Beilstein"} xref: CAS:490-23-3 {source="ChemIDplus"} xref: CAS:490-23-3 {source="KEGG COMPOUND"} xref: Chemspider:4445513 xref: FooDB:FDB002433 xref: HMDB:HMDB0030554 xref: KEGG:C14154 xref: KNApSAcK:C00035060 xref: LIPID_MAPS_instance:LMPR02020055 {source="LIPID MAPS"} xref: MetaCyc:CPD-15837 xref: Patent:CN101842488 xref: Patent:EP1948808 xref: Patent:EP2198029 xref: Patent:MX2010003631 xref: Patent:US2007021497 xref: Patent:US2011113503 xref: PMID:11902929 {source="Europe PMC"} xref: PMID:14747214 {source="Europe PMC"} xref: PMID:18921970 {source="Europe PMC"} xref: PMID:20413888 {source="Europe PMC"} xref: PMID:32283796 {source="Europe PMC"} xref: Reaxys:43513 {source="Reaxys"} xref: Wikipedia:Beta-Tocotrienol is_a: CHEBI:33235 ! tocotrienol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H42O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FGYKUFVNYVMTAM-WAZJVIJMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "410.63188" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "410.31848" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1" xsd:string [Term] id: CHEBI:33276 name: delta-tocotrienol namespace: chebi_ontology alt_id: CHEBI:35081 def: "A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2 and 8 and a farnesyl chain at position 2." [] subset: 3_STAR synonym: "(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol" RELATED [IUPAC] synonym: "(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC] synonym: "delta-tocotrienol" EXACT [] synonym: "delta-tocotrienol" EXACT [UniProt] synonym: "delta-tocotrienol" EXACT [ChemIDplus] synonym: "delta-tocotrienol" EXACT [KEGG_COMPOUND] synonym: "δ-tocotrienol" RELATED [] xref: Beilstein:5449575 {source="Beilstein"} xref: CAS:25612-59-3 {source="NIST Chemistry WebBook"} xref: CAS:25612-59-3 {source="ChemIDplus"} xref: Chemspider:4445515 xref: FooDB:FDB001299 xref: HMDB:HMDB0030008 xref: KEGG:C14156 xref: KNApSAcK:C00035077 xref: LIPID_MAPS_instance:LMPR02020056 {source="LIPID MAPS"} xref: MetaCyc:CPD-15839 xref: Patent:WO2009126866 xref: PMCID:PMC8181054 {source="Europe PMC"} xref: PMID:21598300 {source="Europe PMC"} xref: PMID:22816285 {source="Europe PMC"} xref: PMID:24294967 {source="Europe PMC"} xref: PMID:24486300 {source="Europe PMC"} xref: PMID:25225850 {source="Europe PMC"} xref: PMID:25480449 {source="Europe PMC"} xref: PMID:25534439 {source="Europe PMC"} xref: PMID:25815474 {source="Europe PMC"} xref: PMID:28825992 {source="Europe PMC"} xref: PMID:29491063 {source="Europe PMC"} xref: PMID:29749323 {source="Europe PMC"} xref: PMID:30100736 {source="Europe PMC"} xref: PMID:30639384 {source="Europe PMC"} xref: PMID:30871192 {source="Europe PMC"} xref: PMID:30940630 {source="Europe PMC"} xref: PMID:31141912 {source="Europe PMC"} xref: PMID:32580548 {source="Europe PMC"} xref: PMID:32629979 {source="Europe PMC"} xref: PMID:32932619 {source="Europe PMC"} xref: PMID:32951743 {source="Europe PMC"} xref: PMID:33143330 {source="Europe PMC"} xref: PMID:33347911 {source="Europe PMC"} xref: PMID:33899292 {source="Europe PMC"} xref: Reaxys:5449575 {source="Reaxys"} is_a: CHEBI:33235 ! tocotrienol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H40O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODADKLYLWWCHNB-LDYBVBFYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "396.60530" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "396.30283" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2cc(O)cc(C)c2O1" xsd:string [Term] id: CHEBI:33277 name: gamma-tocotrienol namespace: chebi_ontology alt_id: CHEBI:35082 def: "A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 7 and 8 and a farnesyl chain at position 2. A vitamin E family member that has potent anti-cancer properties against a wide-range of cancers." [] subset: 3_STAR synonym: "(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol" RELATED [IUPAC] synonym: "(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC] synonym: "gamma-tocotrienol" EXACT [UniProt] synonym: "gamma-tocotrienol" EXACT [KEGG_COMPOUND] synonym: "γ-tocotrienol" RELATED [] xref: Beilstein:43525 {source="Beilstein"} xref: Beilstein:5483919 {source="Beilstein"} xref: CAS:14101-61-2 {source="NIST Chemistry WebBook"} xref: CAS:14101-61-2 {source="ChemIDplus"} xref: Chemspider:4445514 xref: FooDB:FDB001298 xref: HMDB:HMDB0012958 xref: KEGG:C14155 xref: KNApSAcK:C00035101 xref: LIPID_MAPS_instance:LMPR02020057 {source="LIPID MAPS"} xref: MetaCyc:CPD-15838 xref: PMCID:PMC8308567 {source="Europe PMC"} xref: PMID:19195866 {source="Europe PMC"} xref: PMID:19557601 {source="Europe PMC"} xref: PMID:21429729 {source="Europe PMC"} xref: PMID:23341695 {source="Europe PMC"} xref: PMID:24959559 {source="Europe PMC"} xref: PMID:25423021 {source="Europe PMC"} xref: PMID:26930378 {source="Europe PMC"} xref: PMID:27128741 {source="Europe PMC"} xref: PMID:27356050 {source="Europe PMC"} xref: PMID:27864002 {source="Europe PMC"} xref: PMID:27869747 {source="Europe PMC"} xref: PMID:29283379 {source="Europe PMC"} xref: PMID:29642403 {source="Europe PMC"} xref: PMID:29787425 {source="Europe PMC"} xref: PMID:29957361 {source="Europe PMC"} xref: PMID:30070965 {source="Europe PMC"} xref: PMID:30183139 {source="Europe PMC"} xref: PMID:30497457 {source="Europe PMC"} xref: PMID:30845647 {source="Europe PMC"} xref: PMID:30866453 {source="Europe PMC"} xref: PMID:30901461 {source="Europe PMC"} xref: PMID:31414341 {source="Europe PMC"} xref: PMID:31877708 {source="Europe PMC"} xref: PMID:32283796 {source="Europe PMC"} xref: PMID:33343356 {source="Europe PMC"} xref: PMID:33847203 {source="Europe PMC"} xref: Reaxys:5483919 {source="Reaxys"} xref: Wikipedia:Gamma-Tocotrienol is_a: CHEBI:33235 ! tocotrienol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H42O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OTXNTMVVOOBZCV-WAZJVIJMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "410.63188" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "410.31848" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1" xsd:string [Term] id: CHEBI:33279 name: vitamin D5 namespace: chebi_ontology def: "A vitamin D in which the side-chain at position 17 consists of a (5R)-5-ethyl-6-methylheptan-2-yl group." [] subset: 3_STAR synonym: "(1S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,4R)-4-Ethyl-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylenecyclohexanol" RELATED [ChEBI] synonym: "(3beta,5Z,7E)-9,10-secostigmasta-5,7,10(19)-trien-3-ol" RELATED [ChemIDplus] synonym: "(3S,5Z,7E)-9,10-secostigmasta-5,7,10-trien-3-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(5Z,7E)-9,10-Secostigmasta-5,7,10(19)-trien-3beta-ol" RELATED [KEGG_COMPOUND] synonym: "(5Z,7E)-9,10-secostigmasta-5,7,10(19)-trien-3beta-ol" RELATED [ChEBI] synonym: "24R-methylcalciol" RELATED [ChemIDplus] synonym: "sitocalciferol" RELATED [ChEBI] xref: Beilstein:5616721 {source="Beilstein"} xref: CAS:71761-06-3 {source="KEGG COMPOUND"} xref: CAS:71761-06-3 {source="ChemIDplus"} xref: Chemspider:8085275 xref: FooDB:FDB020368 xref: HMDB:HMDB0040586 xref: KEGG:C18193 xref: PMID:16259866 {source="Europe PMC"} xref: PMID:232394 {source="Europe PMC"} xref: Reaxys:10217937 {source="Reaxys"} xref: Wikipedia:Vitamin_D5 is_a: CHEBI:27300 ! vitamin D property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H48O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13+,25-14-/t22-,23-,26+,27-,28+,29-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RMDJVOZETBHEAR-LQYWTLTGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "412.69082" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "412.37052" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](CC)C(C)C" xsd:string [Term] id: CHEBI:33468 name: phosphide(3-) namespace: chebi_ontology subset: 3_STAR synonym: "P(-)" RELATED [IUPAC] synonym: "phosphanetriide" EXACT IUPAC_NAME [IUPAC] synonym: "phosphide" RELATED [ChemIDplus] synonym: "phosphide(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "phosphide(3−)" RELATED [] xref: CAS:22569-71-7 {source="ChemIDplus"} xref: Gmelin:16414 {source="Gmelin"} is_a: CDNO:0000018 ! dietary phosphorus property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/P/q-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FZTWZIMSKAGPSB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "30.97376" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "30.97541" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[P-3]" xsd:string [Term] id: CHEBI:33563 name: glycolipid namespace: chebi_ontology alt_id: CHEBI:24393 alt_id: CHEBI:5476 def: "Any member of class of 1,2-di-O-acylglycerols joined at oxygen 3 by a glycosidic linkage to a carbohydrate part (usually a mono-, di- or tri-saccharide). Some substances classified as bacterial glycolipids have the sugar part acylated by one or more fatty acids and the glycerol part may be absent." [] subset: 3_STAR synonym: "Glycolipid" EXACT [KEGG_COMPOUND] synonym: "glycolipids" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C05005 xref: Wikipedia:Glycolipids is_a: CHEBI:18059 ! lipid [Term] id: CHEBI:33570 name: benzenediols namespace: chebi_ontology alt_id: CHEBI:22705 alt_id: CHEBI:22711 subset: 3_STAR is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:3362 name: canthaxanthin namespace: chebi_ontology def: "A carotenone that consists of beta,beta-carotene bearing two oxo substituents at positions 4 and 4'." [] subset: 3_STAR synonym: "4,4'-dioxo-beta-carotene" RELATED [ChemIDplus] synonym: "all-trans-beta-carotene-4,4'-dione" RELATED [ChemIDplus] synonym: "beta,beta-carotene-4,4'-dione" EXACT IUPAC_NAME [IUPAC] synonym: "Canthaxanthin" EXACT [KEGG_COMPOUND] synonym: "canthaxanthin" EXACT [UniProt] synonym: "canthaxanthin" RELATED [] synonym: "Carophyll Red" RELATED [ChemIDplus] synonym: "E 161g" RELATED [ChEBI] synonym: "Food Orange 8" RELATED [ChemIDplus] synonym: "Orobronze" RELATED [ChemIDplus] xref: Beilstein:1898520 {source="ChemIDplus"} xref: CAS:514-78-3 {source="KEGG COMPOUND"} xref: CAS:514-78-3 {source="ChemIDplus"} xref: HMDB:HMDB0003154 xref: KEGG:C08583 xref: KNApSAcK:C00000922 xref: LIPID_MAPS_instance:LMPR01070264 {source="LIPID MAPS"} xref: PMID:22334741 {source="Europe PMC"} xref: PMID:22353211 {source="Europe PMC"} xref: PMID:22366116 {source="Europe PMC"} xref: PMID:22418926 {source="Europe PMC"} xref: PMID:22428120 {source="Europe PMC"} xref: PMID:22451081 {source="Europe PMC"} xref: PMID:22455145 {source="Europe PMC"} xref: PMID:24097248 {source="Europe PMC"} xref: Reaxys:1898520 {source="Reaxys"} xref: Wikipedia:Canthaxanthin is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H52O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FDSDTBUPSURDBL-DKLMTRRASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "564.83968" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "564.39673" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C" xsd:string [Term] id: CHEBI:33709 name: amino acid namespace: chebi_ontology alt_id: CHEBI:13815 alt_id: CHEBI:22477 def: "A carboxylic acid containing one or more amino groups." [] subset: 3_STAR synonym: "amino acids" RELATED [ChEBI] synonym: "Aminocarbonsaeure" RELATED [ChEBI] synonym: "Aminokarbonsaeure" RELATED [ChEBI] synonym: "Aminosaeure" RELATED [ChEBI] xref: Wikipedia:Amino_acid is_a: CHEBI:64709 ! organic acid [Term] id: CHEBI:3374 name: capsaicin namespace: chebi_ontology subset: 3_STAR synonym: "(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-8-Methyl-N-vanillyl-6-nonenamide" RELATED [ChemIDplus] synonym: "Capsaicin" EXACT [KEGG_COMPOUND] synonym: "capsaicin" EXACT [UniProt] synonym: "Isodecenoic acid vanillylamide" RELATED [ChemIDplus] synonym: "trans-8-Methyl-N-vanillyl-6-nonenamide" RELATED [ChemIDplus] synonym: "Zostrix" RELATED [KEGG_DRUG] xref: Beilstein:2816484 {source="Beilstein"} xref: BPDB:1630 xref: CAS:404-86-4 {source="ChemIDplus"} xref: CAS:404-86-4 {source="KEGG COMPOUND"} xref: Drug_Central:3064 {source="DrugCentral"} xref: KEGG:C06866 xref: KEGG:D00250 xref: Wikipedia:Capsaicin is_a: CHEBI:18059 ! lipid is_a: CHEBI:22315 ! alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H27NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YKPUWZUDDOIDPM-SOFGYWHQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "305.41190" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "305.19909" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(CNC(=O)CCCC\\C=C\\C(C)C)ccc1O" xsd:string [Term] id: CHEBI:3375 name: capsanthin namespace: chebi_ontology subset: 3_STAR synonym: "(3R,3'S,5'R)-3,3'-dihydroxy-beta,kappa-caroten-6'-one" EXACT IUPAC_NAME [IUPAC] synonym: "all-trans-capsanthin" RELATED [UniProt] synonym: "Capsanthin" EXACT [KEGG_COMPOUND] synonym: "capsanthin" RELATED [] xref: Beilstein:2493991 {source="Beilstein"} xref: CAS:465-42-9 {source="ChemIDplus"} xref: CAS:465-42-9 {source="KEGG COMPOUND"} xref: HMDB:HMDB0036590 xref: KEGG:C08584 xref: KNApSAcK:C00003763 xref: LIPID_MAPS_instance:LMPR01070265 {source="LIPID MAPS"} xref: MetaCyc:CAPSANTHIN xref: PMID:19646292 {source="Europe PMC"} xref: PMID:22287739 {source="Europe PMC"} xref: PMID:23767359 {source="Europe PMC"} xref: Reaxys:2493991 {source="Reaxys"} is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VYIRVAXUEZSDNC-RDJLEWNRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "584.87084" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "584.42295" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" xsd:string [Term] id: CHEBI:3378 name: capsorubin namespace: chebi_ontology subset: 3_STAR synonym: "(3S,3'S,5R,5'R)-3,3'-dihydroxy-kappa,kappa-carotene-6,6'-dione" EXACT IUPAC_NAME [IUPAC] synonym: "(3S,5R,3'S,5'R)-3,3'-dihydroxy-kappa,kappa-carotene-6,6'-dione" RELATED [CBN] synonym: "all-trans-capsorubin" RELATED [UniProt] synonym: "Capsorubin" EXACT [KEGG_COMPOUND] synonym: "capsorubin" RELATED [] xref: Beilstein:2494276 {source="Beilstein"} xref: CAS:470-38-2 {source="KEGG COMPOUND"} xref: CAS:470-38-2 {source="ChemIDplus"} xref: KEGG:C08585 xref: KNApSAcK:C00003764 xref: LIPID_MAPS_instance:LMPR01070048 {source="LIPID MAPS"} is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GVOIABOMXKDDGU-YUURSNASSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "600.87024" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "600.41786" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C" xsd:string [Term] id: CHEBI:33830 name: galacturonic acid namespace: chebi_ontology alt_id: CHEBI:24176 alt_id: CHEBI:42929 alt_id: CHEBI:5261 subset: 3_STAR synonym: "Galacturonic acid" EXACT [KEGG_COMPOUND] xref: CAS:14982-50-4 {source="KEGG COMPOUND"} xref: DrugBank:DB03511 xref: KEGG:C08348 xref: PMID:24315943 {source="Europe PMC"} is_a: CHEBI:35381 ! monosaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "194.140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "194.04265" xsd:string [Term] id: CHEBI:33853 name: phenols namespace: chebi_ontology alt_id: CHEBI:13664 alt_id: CHEBI:13825 alt_id: CHEBI:25969 alt_id: CHEBI:2857 def: "Organic aromatic compounds having one or more hydroxy groups attached to a benzene or other arene ring." [] subset: 3_STAR synonym: "a phenol" RELATED [UniProt] synonym: "arenols" RELATED [IUPAC] synonym: "Aryl alcohol" RELATED [KEGG_COMPOUND] synonym: "phenols" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C15584 xref: MetaCyc:Phenols xref: Wikipedia:Phenols is_a: CDNO:0000013 ! plant secondary metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6HOR5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "89.072" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=C(C(=C(C(=C1*)*)*)*)*)O" xsd:string [Term] id: CHEBI:33942 name: ribose namespace: chebi_ontology alt_id: CHEBI:26564 def: "Any aldopentose where the open-chain form has all the hydroxy groups on the same side in the Fischer projection. Occurrs in two enantiomeric forms, D- and L-ribose, of which only the former is found in nature." [] subset: 3_STAR synonym: "Rib" RELATED [JCBN] synonym: "ribo-pentose" EXACT IUPAC_NAME [IUPAC] synonym: "ribose" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35381 ! monosaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.05282" xsd:string [Term] id: CHEBI:33951 name: psicose namespace: chebi_ontology def: "A ketohexose that is the C-3 epimer of fructose." [] subset: 3_STAR synonym: "allulose" RELATED [ChEBI] xref: PMID:22224918 {source="Europe PMC"} xref: PMID:22569636 {source="Europe PMC"} xref: Wikipedia:Psicose is_a: CHEBI:24973 ! ketohexose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.156" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string [Term] id: CHEBI:33984 name: fucose namespace: chebi_ontology alt_id: CHEBI:24118 alt_id: CHEBI:5182 def: "Any deoxygalactose that is deoxygenated at the 6-position." [] subset: 3_STAR synonym: "6-Deoxygalactose" RELATED [KEGG_COMPOUND] synonym: "6-deoxygalactose" EXACT IUPAC_NAME [IUPAC] synonym: "Fuc" RELATED [JCBN] synonym: "Fucose" EXACT [KEGG_COMPOUND] synonym: "fucose" EXACT IUPAC_NAME [IUPAC] xref: CAS:7724-73-4 {source="ChemIDplus"} xref: KEGG:C00382 xref: PMID:12651883 {source="Europe PMC"} is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:3429 name: Carnosol namespace: chebi_ontology subset: 2_STAR synonym: "Carnosol" EXACT [KEGG_COMPOUND] synonym: "Carnosol" RELATED [] xref: CAS:5957-80-2 {source="KEGG COMPOUND"} xref: HMDB:HMDB0002121 xref: KEGG:C09069 xref: KNApSAcK:C00003410 xref: LINCS:LSM-37166 is_a: CHEBI:23849 ! diterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H26O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUSYGBPHQBWGAD-PJSUUKDQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "330.419" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "330.18311" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)c1cc2[C@@H]3C[C@H]4C(C)(C)CCC[C@]4(C(=O)O3)c2c(O)c1O" xsd:string [Term] id: CHEBI:3435 name: carrageenan namespace: chebi_ontology def: "A family of sulfated polysaccharides extracted from red seaweeds. The name is derived from a common name of red algae Chondrus crispus, \"carrageen moss\" (Irish moss)." [] subset: 3_STAR synonym: "Carrageenan" EXACT [KEGG_COMPOUND] synonym: "carrageenan" EXACT [JCBN] synonym: "carrageenans" RELATED [ChEBI] synonym: "carrageenin" RELATED [ChemIDplus] synonym: "carragheanin" RELATED [ChemIDplus] synonym: "carragheenan" RELATED [ChemIDplus] synonym: "carraghenan" RELATED [ChEBI] synonym: "carraghenans" RELATED [ChEBI] xref: CAS:9000-07-1 {source="ChemIDplus"} xref: CAS:9000-07-1 {source="KEGG COMPOUND"} xref: KEGG:C08818 xref: KEGG:D03411 is_a: CDNO:0000031 ! gum [Term] id: CHEBI:3461 name: Casuarictin namespace: chebi_ontology subset: 2_STAR synonym: "Casuarictin" EXACT [KEGG_COMPOUND] synonym: "Casuarictin" RELATED [] xref: CAS:79786-00-8 {source="KEGG COMPOUND"} xref: KEGG:C10212 xref: KNApSAcK:C00002909 is_a: CHEBI:26848 ! tannin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C41H28O26" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SWRFKGRMQVLMKA-JIZJWZDPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "936.647" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "936.08688" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12" xsd:string [Term] id: CHEBI:3462 name: Casuarinin namespace: chebi_ontology subset: 2_STAR synonym: "Casuarinin" EXACT [KEGG_COMPOUND] synonym: "Casuarinin" RELATED [] xref: CAS:79786-01-9 {source="KEGG COMPOUND"} xref: KEGG:C10213 xref: KNApSAcK:C00002910 is_a: CHEBI:26848 ! tannin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C41H28O26" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32+,34-,35+,36+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MMQXBTULXAEKQE-VSLJGAQWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "936.647" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "936.08688" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(O)c3-c1c(O)c(O)c(O)cc1C(=O)O[C@H]2[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)cc2C(=O)OC[C@H]1OC(=O)c1cc(O)c(O)c(O)c1" xsd:string [Term] id: CHEBI:34741 name: equol namespace: chebi_ontology subset: 2_STAR synonym: "(-)-(S)-Equol" RELATED [HMDB] synonym: "(-)-Equol" RELATED [HMDB] synonym: "(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-(-)-4',7-Isoflavandiol" RELATED [HMDB] synonym: "(S)-3,4-dihydro-3-(4-hydroxyphenyl)-2H-1-Benzopyran-7-ol" RELATED [HMDB] synonym: "(S)-Equol" RELATED [HMDB] synonym: "4',7-Dihydroxyisoflavan" RELATED [HMDB] synonym: "4',7-Isoflavandiol" RELATED [HMDB] synonym: "Equol" EXACT [KEGG_COMPOUND] synonym: "equol" RELATED [] xref: CAS:531-95-3 {source="KEGG COMPOUND"} xref: HMDB:HMDB0002209 xref: KEGG:C14131 xref: KNApSAcK:C00009707 xref: LIPID_MAPS_instance:LMPK12080003 {source="LIPID MAPS"} xref: PMID:11410004 {source="Europe PMC"} xref: PMID:17449595 {source="Europe PMC"} xref: PMID:17579894 {source="Europe PMC"} xref: PMID:17579895 {source="Europe PMC"} xref: Wikipedia:Equol is_a: CHEBI:50753 ! isoflavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H14O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ADFCQWZHKCXPAJ-GFCCVEGCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "242.26990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "242.09429" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)[C@H]1COc2cc(O)ccc2C1" xsd:string [Term] id: CHEBI:34778 name: glycitein namespace: chebi_ontology alt_id: CHEBI:69442 def: "A methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 7 and 4'. It has been isolated from the mycelia of the fungus Cordyceps sinensis." [] subset: 3_STAR synonym: "7,4'-Dihydroxy-6-methoxyisoflavone" RELATED [KEGG_COMPOUND] synonym: "7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one" RELATED [ChEBI] synonym: "7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4H-one" EXACT IUPAC_NAME [IUPAC] xref: CAS:40957-83-3 {source="ChemIDplus"} xref: CAS:40957-83-3 {source="KEGG COMPOUND"} xref: HMDB:HMDB0005781 xref: KEGG:C14536 xref: KNApSAcK:C00009392 xref: LIPID_MAPS_instance:LMPK12050104 {source="LIPID MAPS"} xref: MetaCyc:CPD-7027 xref: PMID:21848266 {source="Europe PMC"} xref: PMID:24499298 {source="Europe PMC"} xref: PMID:24950423 {source="Europe PMC"} xref: Reaxys:1351032 {source="Reaxys"} xref: Wikipedia:Glycitein is_a: CHEBI:38755 ! hydroxyisoflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DXYUAIFZCFRPTH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.26350" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "284.06847" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc2c(cc1O)occ(-c1ccc(O)cc1)c2=O" xsd:string [Term] id: CHEBI:35104 name: strontium(2+) namespace: chebi_ontology alt_id: CHEBI:33514 alt_id: CHEBI:34982 alt_id: CHEBI:49891 subset: 3_STAR synonym: "Sr(2+)" RELATED [UniProt] synonym: "Sr(2+)" RELATED [IUPAC] synonym: "Sr2+" RELATED [KEGG_COMPOUND] synonym: "Strontium" RELATED [KEGG_COMPOUND] synonym: "STRONTIUM ION" RELATED [PDBeChem] synonym: "strontium(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "strontium(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "strontium(II) cation" EXACT IUPAC_NAME [IUPAC] xref: CAS:22537-39-9 {source="ChemIDplus"} xref: CAS:22537-39-9 {source="NIST Chemistry WebBook"} xref: Gmelin:6868 {source="Gmelin"} xref: KEGG:C13884 xref: PDBeChem:SR is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Sr" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Sr/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PWYYWQHXAPXYMF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "87.62000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "87.90452" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Sr++]" xsd:string [Term] id: CHEBI:35143 name: hemoglobin namespace: chebi_ontology comment: Further classification will be integrated for this class subset: 3_STAR synonym: "haemoglobin" RELATED [ChEBI] synonym: "hemoglobin" EXACT [ChEBI] synonym: "vertebrate haemoglobin" RELATED [COMe] xref: COMe:PRX000321 is_a: CHEBI:36080 ! protein [Term] id: CHEBI:35149 name: magnesium hydroxide namespace: chebi_ontology subset: 3_STAR synonym: "magnesium hydroxides" RELATED [ChEBI] is_a: CHEBI:190297 ! inorganic magnesium salt [Term] id: CHEBI:35150 name: calcium hydroxide namespace: chebi_ontology subset: 3_STAR synonym: "calcium hydroxides" RELATED [ChEBI] is_a: CHEBI:190295 ! inorganic calcium salt [Term] id: CHEBI:35186 name: terpene namespace: chebi_ontology def: "A hydrocarbon of biological origin having carbon skeleton formally derived from isoprene [CH2=C(CH3)CH=CH2]." [] subset: 3_STAR synonym: "Terpen" RELATED [ChEBI] synonym: "terpene" EXACT [IUPAC] synonym: "terpenes" EXACT IUPAC_NAME [IUPAC] synonym: "terpenes" RELATED [IUPAC] synonym: "terpeno" RELATED [IUPAC] synonym: "terpenos" RELATED [IUPAC] is_a: CHEBI:24913 ! isoprenoid [Term] id: CHEBI:35193 name: tetraterpene namespace: chebi_ontology def: "A C40 terpene." [] subset: 3_STAR synonym: "tetraterpenes" EXACT IUPAC_NAME [IUPAC] synonym: "tetraterpenes" RELATED [IUPAC] synonym: "tetraterpeno" RELATED [IUPAC] synonym: "tetraterpenos" RELATED [IUPAC] is_a: CHEBI:35186 ! terpene [Term] id: CHEBI:35218 name: anthocyanin cation namespace: chebi_ontology def: "Any flavonoid that is a glycoside derivative of an anthocyanidin cation." [] subset: 3_STAR synonym: "anthocyanin cations" RELATED [ChEBI] synonym: "anthocyanins" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:47916 ! flavonoid [Term] id: CHEBI:3523 name: cellodextrin namespace: chebi_ontology alt_id: CHEBI:23062 def: "A dextrin of varying length (two or more glucose monomers) resulting from cellulolysis, the breakdown of cellulose." [] subset: 3_STAR synonym: "Cellodextrin" EXACT [KEGG_COMPOUND] synonym: "cellodextrins" RELATED [ChEBI] xref: KEGG:C01898 is_a: CHEBI:23652 ! dextrins property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C6H10O5)n.C12H22O11" xsd:string [Term] id: CHEBI:35288 name: all-trans-violaxanthin namespace: chebi_ontology alt_id: CHEBI:22351 alt_id: CHEBI:46568 alt_id: CHEBI:9993 def: "The all-trans-stereoisomer of violaxanthin." [] subset: 3_STAR synonym: "(3S,3'S,5R,5'R,6S,6'S)-5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-beta,beta-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC] synonym: "(3S,3'S,5R,5'R,6S,6'S)-5,6:5',6'-diepoxy-5,5',6,6'-tetrahydro-beta,beta-carotene-3,3'-diol" RELATED [ChemIDplus] synonym: "(3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'-TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL" RELATED [PDBeChem] synonym: "all-trans-Violaxanthin" EXACT [KEGG_COMPOUND] synonym: "all-trans-violaxanthin" EXACT [UniProt] synonym: "all-trans-violaxanthin" RELATED [] synonym: "E 161e" RELATED [ChEBI] synonym: "Violaxanthin" RELATED [KEGG_COMPOUND] xref: Beilstein:101269 {source="Beilstein"} xref: CAS:126-29-4 {source="ChemIDplus"} xref: CAS:126-29-4 {source="KEGG COMPOUND"} xref: COMe:MOL000096 xref: HMDB:HMDB0003101 xref: KEGG:C08614 xref: KNApSAcK:C00003787 xref: LIPID_MAPS_instance:LMPR01070282 {source="LIPID MAPS"} xref: MetaCyc:CPD1F-133 xref: PDBeChem:XAT xref: PMID:23820691 {source="Europe PMC"} xref: PMID:24032717 {source="Europe PMC"} xref: PMID:24506237 {source="Europe PMC"} xref: Reaxys:101269 {source="Reaxys"} xref: Wikipedia:Violaxanthin is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SZCBXWMUOPQSOX-WVJDLNGLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "600.87024" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "600.41786" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" xsd:string [Term] id: CHEBI:35366 name: fatty acid namespace: chebi_ontology alt_id: CHEBI:13633 alt_id: CHEBI:24024 alt_id: CHEBI:4984 def: "Any aliphatic monocarboxylic acid derived from or contained in esterified form in an animal or vegetable fat, oil or wax. Natural fatty acids commonly have a chain of 4 to 28 carbons (usually unbranched and even-numbered), which may be saturated or unsaturated. By extension, the term is sometimes used to embrace all acyclic aliphatic carboxylic acids." [] subset: 3_STAR synonym: "acide gras" RELATED [ChEBI] synonym: "acides gras" RELATED [ChemIDplus] synonym: "acido graso" RELATED [ChEBI] synonym: "acidos grasos" RELATED [ChEBI] synonym: "Fatty acid" EXACT [KEGG_COMPOUND] synonym: "fatty acids" EXACT IUPAC_NAME [IUPAC] synonym: "fatty acids" RELATED [ChEBI] synonym: "Fettsaeure" RELATED [ChEBI] synonym: "Fettsaeuren" RELATED [ChEBI] xref: KEGG:C00162 xref: PMID:14287444 {source="Europe PMC"} xref: PMID:14300208 {source="Europe PMC"} xref: PMID:14328676 {source="Europe PMC"} xref: Wikipedia:Fatty_acid is_a: CHEBI:18059 ! lipid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "45.01740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.99765" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC([*])=O" xsd:string [Term] id: CHEBI:35381 name: monosaccharide namespace: chebi_ontology alt_id: CHEBI:25407 alt_id: CHEBI:6984 def: "Parent monosaccharides are polyhydroxy aldehydes H[CH(OH)]nC(=O)H or polyhydroxy ketones H-[CHOH]n-C(=O)[CHOH]m-H with three or more carbon atoms. The generic term 'monosaccharide' (as opposed to oligosaccharide or polysaccharide) denotes a single unit, without glycosidic connection to other such units. It includes aldoses, dialdoses, aldoketoses, ketoses and diketoses, as well as deoxy sugars, provided that the parent compound has a (potential) carbonyl group." [] subset: 3_STAR synonym: "monosacarido" RELATED [ChEBI] synonym: "monosacaridos" RELATED [IUPAC] synonym: "Monosaccharid" RELATED [ChEBI] synonym: "Monosaccharide" EXACT [KEGG_COMPOUND] synonym: "monosaccharides" EXACT IUPAC_NAME [IUPAC] synonym: "Monosacharid" RELATED [ChEBI] xref: KEGG:C06698 is_a: CHEBI:16646 ! carbohydrate [Term] id: CHEBI:35437 name: calcium difluoride namespace: chebi_ontology subset: 3_STAR synonym: "CaF2" RELATED [IUPAC] synonym: "calcium difluoride" EXACT IUPAC_NAME [IUPAC] synonym: "calcium fluoride" RELATED [ChemIDplus] synonym: "fluorite" RELATED [NIST_Chemistry_WebBook] synonym: "Kalziumdifluorid" RELATED [ChEBI] synonym: "Kalziumfluorid" RELATED [ChEBI] xref: CAS:7789-75-5 {source="NIST Chemistry WebBook"} xref: CAS:7789-75-5 {source="ChemIDplus"} xref: Gmelin:18380 {source="Gmelin"} is_a: CHEBI:190295 ! inorganic calcium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CaF2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ca.2FH/h;2*1H/q+2;;/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WUKWITHWXAAZEY-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.07481" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "77.95940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[F-].[F-].[Ca++]" xsd:string [Term] id: CHEBI:35828 name: arsenic(3+) namespace: chebi_ontology subset: 3_STAR synonym: "arsenic(3+)" EXACT IUPAC_NAME [IUPAC] synonym: "arsenic(3+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "arsenic(III) cation" EXACT IUPAC_NAME [IUPAC] synonym: "As(3+)" RELATED [IUPAC] xref: Gmelin:40114 {source="Gmelin"} is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "As" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/As/q+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LULLIKNODDLMDQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.92160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.91995" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[As+3]" xsd:string [Term] id: CHEBI:3584 name: Chebulinic acid namespace: chebi_ontology subset: 2_STAR synonym: "Chebulinic acid" EXACT [KEGG_COMPOUND] synonym: "Chebulinic acid" RELATED [] xref: CAS:18942-26-2 {source="KEGG COMPOUND"} xref: KEGG:C10215 xref: KNApSAcK:C00002912 is_a: CHEBI:26848 ! tannin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C41H32O27" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YGVHOSGNOYKRIH-FJPMMHPYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "956.678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "956.11310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1[C@H]2[C@H](CC(O)=O)C(=O)O[C@@H]3[C@@H](COC(=O)c4cc(O)c(O)c(O)c4)O[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](OC(=O)c4cc(O)c(O)c(OC1=O)c24)[C@H]3OC(=O)c1cc(O)c(O)c(O)c1" xsd:string [Term] id: CHEBI:3594 name: chicoric acid namespace: chebi_ontology subset: 2_STAR synonym: "(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Chicoric acid" EXACT [KEGG_COMPOUND] synonym: "dicaffeoyltartaric acid" RELATED [ChEBI] xref: CAS:70831-56-0 {source="ChemIDplus"} xref: FooDB:FDB012144 xref: HMDB:HMDB0002375 xref: KEGG:C10437 xref: KNApSAcK:C00002723 xref: PDBeChem:GKP xref: PMID:24244361 {source="Europe PMC"} xref: PMID:30251662 {source="Europe PMC"} xref: PMID:8692814 {source="Europe PMC"} xref: Wikipedia:Cichoric_acid is_a: CHEBI:36281 ! caffeic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H18O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YDDGKXBLOXEEMN-IABMMNSOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "474.374" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "474.07983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)[C@H](OC(=O)\\C=C\\C1=CC=C(O)C(O)=C1)[C@@H](OC(=O)\\C=C\\C1=CC=C(O)C(O)=C1)C(O)=O" xsd:string [Term] id: CHEBI:36005 name: docosahexaenoic acid namespace: chebi_ontology def: "Any C22 polyunsaturated fatty acid containing six double bonds." [] subset: 3_STAR synonym: "DHA" RELATED [ChEBI] synonym: "docosahexaenoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "docosahexaenoic acids" RELATED [ChEBI] is_a: CHEBI:25681 ! omega-3 fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H32O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "328.489" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "328.24023" xsd:string [Term] id: CHEBI:36006 name: icosapentaenoic acid namespace: chebi_ontology def: "Any straight-chain, C20 polyunsaturated fatty acid having five C=C double bonds." [] subset: 3_STAR synonym: "20:5" RELATED [ChEBI] synonym: "C20:5" RELATED [ChEBI] synonym: "eicosapentaenoic acid" RELATED [ChEBI] synonym: "eicosapentaenoic acids" RELATED [ChEBI] synonym: "icosapentaenoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "icosapentaenoic acids" RELATED [ChEBI] is_a: CHEBI:25681 ! omega-3 fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H30O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "302.452" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "302.22458" xsd:string [Term] id: CHEBI:36009 name: omega-6 fatty acid namespace: chebi_ontology def: "A family of polyunsaturated fatty acids that have in common a final carbon-carbon double bond in the n-6 position, i.e., the sixth bond from the methyl end of the fatty acid." [] subset: 3_STAR synonym: "omega-6 fatty acid" EXACT [] synonym: "omega-6 fatty acid" EXACT [ChEBI] synonym: "omega-6 fatty acids" RELATED [ChEBI] synonym: "ω−6 fatty acid" RELATED [] xref: PMID:19035453 {source="Europe PMC"} xref: PMID:19136835 {source="Europe PMC"} is_a: CHEBI:26208 ! polyunsaturated fatty acid [Term] id: CHEBI:36011 name: pinosylvin namespace: chebi_ontology alt_id: CHEBI:14840 alt_id: CHEBI:8226 subset: 3_STAR synonym: "5-(2-phenylethenyl)-1,3-benzenediol" RELATED [ChemIDplus] synonym: "5-(2-phenylethenyl)benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC] synonym: "5-(2-phenylvinyl)benzene-1,3-diol" RELATED [ChEBI] synonym: "Pinosylvin" EXACT [KEGG_COMPOUND] xref: Beilstein:2047772 {source="Beilstein"} xref: CAS:102-61-4 {source="ChemIDplus"} xref: CAS:102-61-4 {source="KEGG COMPOUND"} xref: KEGG:C01745 xref: LINCS:LSM-24964 is_a: CHEBI:36027 ! stilbenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H12O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YCVPRTHEGLPYPB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "212.24388" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "212.08373" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=C([H])c1cc(O)cc(O)c1)c1ccccc1" xsd:string [Term] id: CHEBI:36023 name: vaccenic acid namespace: chebi_ontology def: "An octadecenoic acid having a double bond at position 11; and which can occur in cis- or trans- configurations." [] subset: 3_STAR synonym: "11-octadecenoic acid" RELATED [ChEBI] synonym: "18:1 (11)" RELATED [ChEBI] synonym: "18:1 (n-7)" RELATED [ChEBI] synonym: "C18:1 (11)" RELATED [ChEBI] synonym: "C18:1 (n-7)" RELATED [ChEBI] synonym: "Delta(11)-Octadecensaeure" RELATED [ChEBI] synonym: "octadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Octadec-11-ensaeure" RELATED [ChEBI] xref: Beilstein:1726564 {source="Beilstein"} xref: HMDB:HMDB0003231 xref: Reaxys:1726564 {source="Reaxys"} is_a: CHEBI:25413 ! monounsaturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H34O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UWHZIFQPPBDJPM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "282.46136" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "282.25588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(CCCCCC)=C([H])CCCCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:36027 name: stilbenol namespace: chebi_ontology def: "Any stilbenoid with at least one phenolic group." [] subset: 3_STAR synonym: "stilbenol" EXACT [ChEBI] synonym: "stilbenol" RELATED [] is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:36062 name: 3,4-dihydroxybenzoic acid namespace: chebi_ontology alt_id: CHEBI:1380 alt_id: CHEBI:16798 alt_id: CHEBI:19879 alt_id: CHEBI:20270 alt_id: CHEBI:20272 alt_id: CHEBI:41912 def: "A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4." [] subset: 3_STAR synonym: "3,4-Dihydroxybenzoic acid" EXACT [KEGG_COMPOUND] synonym: "3,4-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3,4-dihydroxybenzoic acid" RELATED [] synonym: "4,5-Dihydroxybenzoic acid" RELATED [ChemIDplus] synonym: "4-Carboxy-1,2-dihydroxybenzene" RELATED [ChemIDplus] synonym: "Protocatechuic acid" RELATED [ChemIDplus] synonym: "Protocatechuic acid" RELATED [KEGG_COMPOUND] synonym: "Protocatehuic acid" RELATED [ChemIDplus] xref: CAS:99-50-3 {source="KEGG COMPOUND"} xref: CAS:99-50-3 {source="NIST Chemistry WebBook"} xref: CAS:99-50-3 {source="ChemIDplus"} xref: HMDB:HMDB0001856 xref: KEGG:C00230 xref: KNApSAcK:C00002668 xref: MetaCyc:3-4-DIHYDROXYBENZOATE xref: PDBeChem:DHB xref: PMID:17709440 {source="Europe PMC"} xref: PMID:19160570 {source="Europe PMC"} xref: PMID:20840540 {source="Europe PMC"} xref: PMID:20973550 {source="Europe PMC"} xref: PMID:21569764 {source="Europe PMC"} xref: PMID:21619045 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:1448841 {source="Reaxys"} xref: Wikipedia:Protocatechuic_acid is_a: CHEBI:18135 ! catechol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YQUVCSBJEUQKSH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.02661" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(C1=CC(=C(C=C1)O)O)O" xsd:string [Term] id: CHEBI:36080 name: protein namespace: chebi_ontology alt_id: CHEBI:13677 alt_id: CHEBI:14911 def: "A biological macromolecule minimally consisting of one polypeptide chain synthesized at the ribosome." [] subset: 3_STAR synonym: "proteins" EXACT IUPAC_NAME [IUPAC] is_a: CDNO:0000001 ! dietary chemical component [Term] id: CHEBI:36090 name: 4-coumaric acid namespace: chebi_ontology alt_id: CHEBI:20348 alt_id: CHEBI:20405 def: "A coumaric acid in which the hydroxy substituent is located at C-4 of the phenyl ring." [] subset: 3_STAR synonym: "3-(4-hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus] synonym: "3-(4-hydroxyphenyl)acrylic acid" RELATED [ChEBI] synonym: "3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "4'-hydroxycinnamic acid" RELATED [NIST_Chemistry_WebBook] synonym: "4-coumaric acid" EXACT [ChemIDplus] synonym: "4-hydroxycinnamic acid" RELATED [ChemIDplus] synonym: "beta-[4-hydroxyphenyl]acrylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "p-coumaric acid" RELATED [ChemIDplus] synonym: "p-coumaric acid, 4-hydroxycinnamic acid" RELATED [] synonym: "p-hydroxycinnamic acid" RELATED [ChemIDplus] synonym: "p-hydroxyphenylacrylic acid" RELATED [ChemIDplus] synonym: "para-coumaric acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:2207381 {source="Beilstein"} xref: CAS:7400-08-0 {source="NIST Chemistry WebBook"} xref: CAS:7400-08-0 {source="ChemIDplus"} xref: PMID:11684179 {source="Europe PMC"} xref: PMID:19089825 {source="Europe PMC"} xref: PMID:19930809 {source="Europe PMC"} xref: PMID:22447332 {source="Europe PMC"} xref: PMID:22585412 {source="Europe PMC"} xref: PMID:22923003 {source="Europe PMC"} xref: PMID:23178520 {source="Europe PMC"} xref: PMID:23420453 {source="Europe PMC"} xref: PMID:23485470 {source="Europe PMC"} xref: PMID:23669407 {source="Europe PMC"} xref: PMID:23684599 {source="Europe PMC"} xref: PMID:23810795 {source="Europe PMC"} xref: PMID:23857900 {source="Europe PMC"} xref: PMID:23892112 {source="Europe PMC"} xref: PMID:24927550 {source="Europe PMC"} xref: PMID:7285584 {source="Europe PMC"} xref: Wikipedia:4-coumaric_acid is_a: CHEBI:23401 ! coumaric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NGSWKAQJJWESNS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.15802" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.04734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=Cc1ccc(O)cc1)C(O)=O" xsd:string [Term] id: CHEBI:36093 name: inorganic chloride namespace: chebi_ontology subset: 3_STAR synonym: "inorganic chloride salt" RELATED [ChEBI] synonym: "inorganic chloride salts" RELATED [ChEBI] synonym: "inorganic chlorides" RELATED [ChEBI] is_a: CHEBI:17996 ! chloride [Term] id: CHEBI:36094 name: organic chloride salt namespace: chebi_ontology subset: 3_STAR synonym: "organic chloride salts" RELATED [ChEBI] is_a: CHEBI:17996 ! chloride [Term] id: CHEBI:36122 name: pelargonidin 3-O-beta-D-glucoside chloride namespace: chebi_ontology def: "A member of the class of anthocyanin chlorides that has pelargonidin 3-O-beta-D-glucoside as the cationic counterpart." [] subset: 3_STAR synonym: "3-(beta-D-glucopyranosyloxy)-4',5,7-trihydroxyflavylium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "pelargonidin 3-O-β-D-glucoside chloride" RELATED [] xref: Beilstein:3901091 {source="Beilstein"} xref: CAS:18466-51-8 {source="ChemIDplus"} xref: Reaxys:3901091 {source="Reaxys"} is_a: CHEBI:38698 ! anthocyanin chlorides property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H21ClO10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17-,18+,19-,21-;/m1./s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CAHGSEFWVUVGGL-UBNZBFALSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "468.83814" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "468.08232" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:36233 name: disaccharide namespace: chebi_ontology alt_id: CHEBI:23844 alt_id: CHEBI:4654 def: "A compound in which two monosaccharides are joined by a glycosidic bond." [] subset: 3_STAR synonym: "disacarido" RELATED [ChEBI] synonym: "disacaridos" RELATED [IUPAC] synonym: "Disaccharid" RELATED [ChEBI] synonym: "Disaccharide" EXACT [KEGG_COMPOUND] synonym: "disaccharides" EXACT IUPAC_NAME [IUPAC] synonym: "Disacharid" RELATED [ChEBI] xref: KEGG:C01911 is_a: CHEBI:16646 ! carbohydrate [Term] id: CHEBI:36281 name: caffeic acid namespace: chebi_ontology def: "A hydroxycinnamic acid that is cinnamic acid in which the phenyl ring is substituted by hydroxy groups at positions 3 and 4. It exists in cis and trans forms; the latter is the more common." [] subset: 3_STAR synonym: "3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:2210883 {source="Beilstein"} xref: HMDB:HMDB0001964 xref: KEGG:C01481 xref: LINCS:LSM-5272 xref: PMID:11373473 {source="Europe PMC"} xref: PMID:15778121 {source="Europe PMC"} xref: PMID:18061431 {source="Europe PMC"} xref: PMID:18314336 {source="Europe PMC"} xref: PMID:18482095 {source="Europe PMC"} xref: PMID:20542693 {source="Europe PMC"} xref: PMID:8340025 {source="Europe PMC"} xref: Reaxys:2210883 {source="Reaxys"} is_a: CHEBI:24689 ! hydroxycinnamic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QAIPRVGONGVQAS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.04226" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C=Cc1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:36615 name: triterpenoid namespace: chebi_ontology alt_id: CHEBI:27151 alt_id: CHEBI:9748 def: "Any terpenoid derived from a triterpene. The term includes compounds in which the C30 skeleton of the parent triterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups)." [] subset: 3_STAR synonym: "Triterpenoid" EXACT [KEGG_COMPOUND] synonym: "triterpenoides" RELATED [ChEBI] synonym: "triterpenoids" RELATED [ChEBI] xref: KEGG:C06085 is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:36683 name: organochlorine compound namespace: chebi_ontology def: "An organochlorine compound is a compound containing at least one carbon-chlorine bond." [] subset: 3_STAR synonym: "an organochlorine molecule" RELATED [UniProt] synonym: "chloroorganic compounds" RELATED [ChEBI] synonym: "chlororganische Verbindungen" RELATED [ChEBI] synonym: "organochloride" RELATED [ChEBI] synonym: "organochloride compound" RELATED [ChEBI] synonym: "organochloride compounds" RELATED [ChEBI] synonym: "organochlorides" RELATED [ChEBI] synonym: "organochlorine compound" EXACT [ChEBI] synonym: "organochlorine compounds" RELATED [ChEBI] xref: MetaCyc:Chlorides xref: Wikipedia:Organochloride is_a: CHEBI:17996 ! chloride property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "35.453" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "34.96885" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cl[*]" xsd:string [Term] id: CHEBI:36799 name: campestanol namespace: chebi_ontology alt_id: CHEBI:20641 alt_id: CHEBI:22992 subset: 3_STAR synonym: "(24R)-5alpha-ergostan-3beta-ol" RELATED [IUPAC] synonym: "5alpha-campestan-3beta-ol" EXACT IUPAC_NAME [IUPAC] synonym: "5alpha-Campestanol" RELATED [KEGG_COMPOUND] synonym: "campestanol" EXACT [UniProt] xref: Beilstein:3209563 {source="Beilstein"} xref: CAS:474-60-2 {source="KEGG COMPOUND"} xref: CAS:474-60-2 {source="ChemIDplus"} xref: KEGG:C15787 xref: KNApSAcK:C00007516 xref: LIPID_MAPS_instance:LMST01030103 {source="LIPID MAPS"} is_a: CHEBI:15889 ! sterol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H50O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ARYTXMNEANMLMU-ATEDBJNTSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "402.69600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "402.38617" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2" xsd:string [Term] id: CHEBI:37136 name: barium(2+) namespace: chebi_ontology alt_id: CHEBI:32593 alt_id: CHEBI:34552 alt_id: CHEBI:49494 subset: 3_STAR synonym: "Ba(2+)" RELATED [UniProt] synonym: "Ba(2+)" RELATED [IUPAC] synonym: "Ba2+" RELATED [KEGG_COMPOUND] synonym: "Barium" RELATED [KEGG_COMPOUND] synonym: "BARIUM ION" RELATED [PDBeChem] synonym: "barium(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "barium(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "barium(II) cation" EXACT IUPAC_NAME [IUPAC] xref: CAS:22541-12-4 {source="ChemIDplus"} xref: Gmelin:6848 {source="Gmelin"} xref: KEGG:C13881 xref: PDBeChem:BA is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Ba" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ba/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XDFCIPNJCBUZJN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "137.32700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "137.90415" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ba++]" xsd:string [Term] id: CHEBI:37163 name: glucan namespace: chebi_ontology alt_id: CHEBI:24255 alt_id: CHEBI:5392 def: "A polysaccharide composed of glucose residues." [] subset: 3_STAR synonym: "Glucan" EXACT [KEGG_COMPOUND] synonym: "glucan" EXACT IUPAC_NAME [IUPAC] synonym: "glucans" RELATED [ChEBI] xref: CAS:9037-91-6 {source="ChemIDplus"} xref: KEGG:C01379 is_a: CHEBI:18154 ! polysaccharide property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O11(C6H10O5)n" xsd:string [Term] id: CHEBI:37165 name: galactan namespace: chebi_ontology alt_id: CHEBI:24134 alt_id: CHEBI:5249 def: "Polysaccharides composed of galactose residues." [] subset: 3_STAR synonym: "Galactan" EXACT [KEGG_COMPOUND] synonym: "galactan" EXACT IUPAC_NAME [IUPAC] synonym: "galactans" RELATED [ChEBI] xref: KEGG:C05796 xref: KEGG:G10534 xref: PMID:8154046 {source="Europe PMC"} is_a: CHEBI:18154 ! polysaccharide property_value: http://purl.obolibrary.org/obo/chebi/formula "(C12H20O11)n" xsd:string [Term] id: CHEBI:37166 name: xylan namespace: chebi_ontology alt_id: CHEBI:10077 alt_id: CHEBI:27335 def: "Polysaccharides composed of xylose residues." [] subset: 3_STAR synonym: "(1,4-beta-D-Xylan)n" RELATED [KEGG_COMPOUND] synonym: "(1,4-beta-D-Xylan)n+1" RELATED [KEGG_COMPOUND] synonym: "Xylan" EXACT [KEGG_COMPOUND] synonym: "xylan" EXACT IUPAC_NAME [IUPAC] synonym: "xylans" RELATED [ChEBI] xref: AGR:IND607314753 {source="Europe PMC"} xref: AGR:IND607391714 {source="Europe PMC"} xref: CAS:9014-63-5 {source="ChemIDplus"} xref: CAS:9014-63-5 {source="KEGG COMPOUND"} xref: FooDB:FDB001133 xref: HMDB:HMDB0301774 xref: KEGG:C00707 xref: KEGG:C02352 xref: KEGG:G10512 xref: MetaCyc:Xylans xref: PMID:33477583 {source="Europe PMC"} xref: PMID:34684997 {source="Europe PMC"} xref: Wikipedia:Xylan is_a: CHEBI:61266 ! hemicellulose property_value: http://purl.obolibrary.org/obo/chebi/formula "(C5H7O4R)n.(C5H8O4)n" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C5H8O4)n.(C5H7O4R)n" xsd:string [Term] id: CHEBI:37167 name: lambda-carrageenan namespace: chebi_ontology subset: 3_STAR synonym: "(1->4)-2,6-di-O-sulfonato-alpha-D-galactopyranosyl-(1->3)-2-O-sulfonato-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC] synonym: "λ-carrageenan" RELATED [] xref: CAS:9064-57-7 {source="ChemIDplus"} is_a: CHEBI:3435 ! carrageenan property_value: http://purl.obolibrary.org/obo/chebi/formula "(C12H17O19S3)n.C12H19O20S3" xsd:string [Term] id: CHEBI:37168 name: iota-carrageenan namespace: chebi_ontology subset: 3_STAR synonym: "(1->4)-3,6-anhydro-2-O-sulfonato-alpha-D-galactopyranosyl-(1->3)-4-O-sulfonato-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC] synonym: "ι-carrageenan" RELATED [] xref: Beilstein:9964333 {source="Beilstein"} xref: CAS:9062-07-1 {source="ChemIDplus"} is_a: CHEBI:3435 ! carrageenan property_value: http://purl.obolibrary.org/obo/chebi/formula "(C12H16O15S2)n.C12H18O16S2" xsd:string [Term] id: CHEBI:3718 name: cirsilineol namespace: chebi_ontology def: "A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3' and hydroxy groups at positions 5 and 4' respectively." [] subset: 3_STAR synonym: "5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one" EXACT IUPAC_NAME [IUPAC] xref: CAS:41365-32-6 {source="KEGG COMPOUND"} xref: CAS:41365-32-6 {source="ChemIDplus"} xref: KEGG:C10032 xref: KNApSAcK:C00013595 xref: LIPID_MAPS_instance:LMPK12111249 {source="LIPID MAPS"} xref: PMID:24689280 {source="Europe PMC"} xref: PMID:25295671 {source="Europe PMC"} xref: Reaxys:1355108 {source="Reaxys"} xref: Wikipedia:Cirsilineol is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H16O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VKOSQMWSWLZQPA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "344.31540" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "344.08960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(ccc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1" xsd:string [Term] id: CHEBI:37317 name: lanthanum(2+) namespace: chebi_ontology subset: 3_STAR synonym: "La(2+)" RELATED [IUPAC] synonym: "lanthanum(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "lanthanum(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "lanthanum(II) cation" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:17246 {source="Gmelin"} is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "La" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/La/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QPRFPZGRQQKMEX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.90550" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.90526" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[La++]" xsd:string [Term] id: CHEBI:37586 name: sodium phosphate namespace: chebi_ontology subset: 3_STAR synonym: "phosphoric acid, sodium salt" RELATED [ChemIDplus] synonym: "sodium orthophosphate" RELATED [ChemIDplus] synonym: "sodium phosphate" EXACT [ChemIDplus] synonym: "sodium phosphates" RELATED [ChEBI] synonym: "sodium salt of phosphoric acid" RELATED [ChemIDplus] xref: CAS:7632-05-5 {source="ChemIDplus"} xref: Wikipedia:Sodium_phosphates is_a: CHEBI:190300 ! inorganic phosphate salt is_a: CHEBI:38702 ! inorganic sodium salt [Term] id: CHEBI:37664 name: cyanidin 3-O-beta-D-galactoside chloride namespace: chebi_ontology def: "A memeber of the class of anthocyanin chlorides that has cyanidin 3-O-beta-D-galactoside as the cationic counterpart." [] subset: 3_STAR synonym: "3-(beta-D-galactopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "cyanidin 3-O-β-D-galactoside chloride" RELATED [] xref: CAS:27661-36-5 {source="ChemIDplus"} is_a: CHEBI:38698 ! anthocyanin chlorides property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H21ClO11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18+,19-,21-;/m1./s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YTMNONATNXDQJF-QSLGVYCOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "484.83754" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "484.07724" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:37684 name: mannose namespace: chebi_ontology alt_id: CHEBI:14575 alt_id: CHEBI:33930 def: "An aldohexose that is the C-2 epimer of glucose." [] subset: 3_STAR synonym: "Man" RELATED [JCBN] synonym: "manno-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "mannose" EXACT IUPAC_NAME [IUPAC] xref: PMID:16180318 {source="Europe PMC"} xref: PMID:24407290 {source="Europe PMC"} is_a: CHEBI:35381 ! monosaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.156" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string [Term] id: CHEBI:37946 name: dopamine 3-O-sulfate namespace: chebi_ontology alt_id: CHEBI:32705 alt_id: CHEBI:34728 def: "An aryl sulfate that is dopamine in which the phenolic hydrogen at position 3 has been replaced by a sulfo group." [] subset: 3_STAR synonym: "4-(2-aminoethyl)-1,2-benzenediol 2-(hydrogen sulfate)" RELATED [ChemIDplus] synonym: "5-(2-aminoethyl)-2-hydroxyphenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "[5-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid" RELATED [HMDB] synonym: "dopamine 3-monosulfate" RELATED [ChEBI] synonym: "Dopamine 3-O-sulfate" EXACT [KEGG_COMPOUND] synonym: "Dopamine 3-sulfate" RELATED [KEGG_COMPOUND] xref: Beilstein:2738155 {source="Beilstein"} xref: CAS:51317-41-0 {source="ChemIDplus"} xref: CAS:51317-41-0 {source="KEGG COMPOUND"} xref: HMDB:HMDB0006275 xref: KEGG:C13690 xref: LINCS:LSM-37139 xref: MetaCyc:CPD-7649 xref: PMID:1195131 {source="Europe PMC"} xref: PMID:17548063 {source="Europe PMC"} xref: PMID:4055948 {source="Europe PMC"} xref: PMID:571950 {source="Europe PMC"} xref: PMID:6496664 {source="Europe PMC"} xref: PMID:938583 {source="Europe PMC"} xref: Reaxys:2738155 {source="Reaxys"} is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H11NO5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NZKRYJGNYPYXJZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "233.243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "233.03579" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OS(OC1=C(C=CC(=C1)CCN)O)(=O)=O" xsd:string [Term] id: CHEBI:38021 name: cyanin chloride namespace: chebi_ontology def: "A member of the class of anthocyanin chlorides that has cyanin cation as the cationic counterpart." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium chloride" RELATED [ChemIDplus] synonym: "2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl beta-D-glucopyranoside chloride" RELATED [IUPAC] synonym: "3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium chloride" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3893276 {source="Beilstein"} xref: CAS:2611-67-8 {source="ChemIDplus"} xref: Reaxys:3893276 {source="Reaxys"} is_a: CHEBI:38698 ! anthocyanin chlorides property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H31ClO16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H30O16.ClH/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27;/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QDVZZZBBPRFPDG-DHJOXOLYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "646.97814" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "646.13006" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:3815 name: Collagen namespace: chebi_ontology comment: Further classification will be integrated for this class subset: 2_STAR synonym: "Collagen" EXACT [KEGG_COMPOUND] xref: CAS:9064-67-9 {source="KEGG COMPOUND"} xref: KEGG:C00211 is_a: CHEBI:36080 ! protein property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6N2O3R2(C7H9N2O2R)n" xsd:string [Term] id: CHEBI:38200 name: astilbin namespace: chebi_ontology def: "A flavanone glycoside that is (+)-taxifolin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage." [] subset: 3_STAR synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one" RELATED [HMDB] synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "(2R,3R)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "astilbin" RELATED [] synonym: "dihydroquercetin-3-O-alpha-LRhap" RELATED [ChEBI] xref: Beilstein:100564 {source="Beilstein"} xref: CAS:29838-67-3 {source="ChemIDplus"} xref: HMDB:HMDB0033850 xref: PMID:21157633 {source="Europe PMC"} xref: PMID:21476602 {source="Europe PMC"} xref: PMID:21600261 {source="Europe PMC"} xref: PMID:21614752 {source="Europe PMC"} xref: Reaxys:100564 {source="Reaxys"} xref: Wikipedia:Astilbin is_a: CHEBI:24697 ! hydroxyflavanone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H22O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZROGCCBNZBKLEL-MPRHSVQHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "450.39278" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "450.11621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:38672 name: flavans namespace: chebi_ontology def: "Any flavonoid with a 3,4-dihydro-2-aryl-2H-1-benzopyran skeleton and its substituted derivatives." [] subset: 3_STAR synonym: "flavans" RELATED [] is_a: CHEBI:47916 ! flavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15OR14" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "196.160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "195.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]c1c([*])c([*])c(c([*])c1[*])C1([*])Oc2c([*])c([*])c([*])c([*])c2C([*])([*])C1([*])[*]" xsd:string [Term] id: CHEBI:38691 name: flavan namespace: chebi_ontology alt_id: CHEBI:24039 alt_id: CHEBI:36097 def: "The simplest member of the class of flavans that is chromane substituted by a phenyl group at position 2." [] subset: 3_STAR synonym: "2-phenyl-3,4-dihydro-2H-chromene" EXACT IUPAC_NAME [IUPAC] synonym: "2-Phenylchroman" RELATED [ChemIDplus] synonym: "2-phenylchromane" RELATED [ChEBI] synonym: "3,4-dihydro-2-phenyl-2H-1-benzopyran" RELATED [ChemIDplus] synonym: "flavan" EXACT [NIST_Chemistry_WebBook] xref: Beilstein:383899 {source="Beilstein"} xref: CAS:494-12-2 {source="NIST Chemistry WebBook"} xref: CAS:494-12-2 {source="ChemIDplus"} xref: MetaCyc:CPD-13729 xref: Reaxys:383899 {source="Reaxys"} xref: Wikipedia:Flavan is_a: CHEBI:38672 ! flavans property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H14O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QOLIPNRNLBQTAU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "210.27106" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "210.10447" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1Cc2ccccc2OC1c1ccccc1" xsd:string [Term] id: CHEBI:38695 name: anthocyanidin namespace: chebi_ontology def: "Any flavonoid that is a salt containing flavylium ion or 2-phenylchromenylium skeleton and its substituted derivatives together with an appropriate counterion. Aglycons of anthocyanins, they form a part of the large group of planr pigments." [] subset: 3_STAR synonym: "anthocyanidins" RELATED [ChEBI] xref: HMDB:HMDB0031460 xref: KEGG:C02003 xref: MetaCyc:Anthocyanidins xref: Wikipedia:Anthocyanidins is_a: CHEBI:47916 ! flavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15OR11X" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "196.160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "195.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[F,Cl,Br,I-].[*]C1=C([*])C([*])=C(C([*])=C1[*])C1=[O+]C2=C([*])C([*])=C([*])C([*])=C2C([*])=C1[*]" xsd:string [Term] id: CHEBI:38697 name: anthocyanin namespace: chebi_ontology def: "Any flavonoid that is a glycoside derivative of anthocyanidin. Anthocyanins are water-souluble plant pigments that generally occur as acidic salts exhibiting bright colours." [] subset: 3_STAR synonym: "anthocyanins" RELATED [ChEBI] is_a: CHEBI:47916 ! flavonoid [Term] id: CHEBI:38698 name: anthocyanin chlorides namespace: chebi_ontology def: "An organic chloride salt of any anthocyanin." [] subset: 3_STAR is_a: CHEBI:38697 ! anthocyanin [Term] id: CHEBI:38700 name: organic sodium salt namespace: chebi_ontology subset: 3_STAR synonym: "organic sodium salt" EXACT [ChEBI] synonym: "organic sodium salts" RELATED [ChEBI] is_a: CDNO:0000020 ! dietary sodium [Term] id: CHEBI:38701 name: delphinidin chloride namespace: chebi_ontology def: "An anthocyanidin chloride that has delphinidin as the cationic counterpart." [] subset: 3_STAR synonym: "3,3',4',5,5',7-Hexahydroxy-2-phenylbenzopyrylium chloride" RELATED [KEGG_COMPOUND] synonym: "3,3',4',5,5',7-hexahydroxy-2-phenylbenzopyrylium chloride" RELATED [ChEBI] synonym: "3,3',4',5,5',7-Hexahydroxyflavylium chloride" RELATED [KEGG_COMPOUND] synonym: "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium chloride" RELATED [KEGG_COMPOUND] synonym: "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "delfinidol chloride" RELATED [KEGG_COMPOUND] synonym: "Delphinidin" RELATED [ChemIDplus] synonym: "delphinidin chloride" RELATED [] synonym: "Delphinidine" RELATED [ChemIDplus] synonym: "Delphinidol" RELATED [ChemIDplus] xref: CAS:528-53-0 {source="ChemIDplus"} xref: HMDB:HMDB0003074 xref: Patent:EP0390496 xref: PMID:20558131 {source="Europe PMC"} xref: PMID:21067181 {source="Europe PMC"} xref: PMID:667963 {source="Europe PMC"} xref: Reaxys:3897606 {source="Reaxys"} is_a: CHEBI:38695 ! anthocyanidin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H11ClO7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FFNDMZIBVDSQFI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "338.69700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "338.01933" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-].Oc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(O)c(O)c(O)c1" xsd:string [Term] id: CHEBI:38702 name: inorganic sodium salt namespace: chebi_ontology subset: 3_STAR synonym: "inorganic sodium salts" RELATED [ChEBI] is_a: CDNO:0000020 ! dietary sodium [Term] id: CHEBI:38755 name: hydroxyisoflavone namespace: chebi_ontology def: "Member of the class of isoflavones bearing at least one hydroxy group." [] subset: 3_STAR synonym: "hydroxyisoflavones" RELATED [ChEBI] is_a: CHEBI:38757 ! isoflavones [Term] id: CHEBI:38756 name: methoxyisoflavone namespace: chebi_ontology def: "Members of the class of isoflavones with at least one methoxy substituent." [] subset: 3_STAR synonym: "methoxyisoflavone" RELATED [] synonym: "methoxyisoflavones" RELATED [ChEBI] is_a: CHEBI:38757 ! isoflavones [Term] id: CHEBI:38757 name: isoflavones namespace: chebi_ontology alt_id: CHEBI:24889 alt_id: CHEBI:24894 def: "Any isoflavonoid with a 3-aryl-1-benzopyran-4-one (3-aryl-4H-chromen-4-one) skeleton and its substituted derivatives." [] subset: 3_STAR synonym: "an isoflavone" RELATED [UniProt] synonym: "an isoflavone" RELATED [ChEBI] synonym: "isoflavones" EXACT [ChEBI] xref: MetaCyc:Isoflavones is_a: CHEBI:50753 ! isoflavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15O2R10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "212.160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "211.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12=C(C(=C(C(=C2C(C(=C(O1)*)C=3C(=C(C(=C(C3*)*)*)*)*)=O)*)*)*)*" xsd:string [Term] id: CHEBI:3908 name: coumestrol namespace: chebi_ontology def: "A member of the class of coumestans that is coumestan with hydroxy substituents at positions 3 and 9." [] subset: 3_STAR synonym: "3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one" EXACT IUPAC_NAME [IUPAC] synonym: "3,9-dihydroxycoumestan" RELATED [ChEBI] synonym: "Chrysanthin" RELATED [HMDB] synonym: "Coumestrol" EXACT [KEGG_COMPOUND] xref: CAS:479-13-0 {source="KEGG COMPOUND"} xref: CAS:479-13-0 {source="ChemIDplus"} xref: HMDB:HMDB0002326 xref: KEGG:C10205 xref: KNApSAcK:C00002514 xref: LINCS:LSM-4202 xref: LIPID_MAPS_instance:LMPK12090018 {source="LIPID MAPS"} xref: MetaCyc:CPD-11779 xref: PMID:22644850 {source="Europe PMC"} xref: PMID:22694330 {source="Europe PMC"} xref: PMID:22824334 {source="Europe PMC"} xref: PMID:22926873 {source="Europe PMC"} xref: PMID:23348407 {source="Europe PMC"} xref: Reaxys:266702 {source="Reaxys"} xref: Wikipedia:Coumestrol is_a: CHEBI:72577 ! coumestans property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H8O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZZIALNLLNHEQPJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "268.22100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "268.03717" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc2c(c1)oc1c3ccc(O)cc3oc(=O)c21" xsd:string [Term] id: CHEBI:3918 name: crocetin namespace: chebi_ontology def: "A 20-carbon dicarboxylic acid which is a diterpenoid and natural carotenoid. Found in the crocus flower, it has been administered as an anti-fatigue dietary supplement." [] subset: 3_STAR synonym: "(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "8,8'-diapo-8,8'-carotenedioic acid" RELATED [CBN] synonym: "8,8'-diapo-psi,psi-carotenedioic acid" RELATED [ChemIDplus] synonym: "8,8'-diapocarotene-8,8'-dioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "8,8'-diapocarotenedioic acid" RELATED [ChemIDplus] synonym: "Crocetin" EXACT [KEGG_COMPOUND] synonym: "crocetin" RELATED [] synonym: "trans-crocetin" RELATED [ChEBI] xref: Beilstein:1715455 {source="Beilstein"} xref: CAS:27876-94-4 {source="KEGG COMPOUND"} xref: CAS:27876-94-4 {source="ChemIDplus"} xref: KEGG:C08588 xref: KNApSAcK:C00003768 xref: LIPID_MAPS_instance:LMPR0104010020 {source="LIPID MAPS"} xref: MetaCyc:CPD-8662 xref: PMID:12065218 {source="Europe PMC"} xref: PMID:15605174 {source="Europe PMC"} xref: PMID:16272698 {source="Europe PMC"} xref: PMID:19358927 {source="Europe PMC"} xref: PMID:20041429 {source="Europe PMC"} xref: PMID:20803418 {source="Europe PMC"} xref: PMID:20854811 {source="Europe PMC"} xref: PMID:21031628 {source="Europe PMC"} xref: PMID:21112749 {source="Europe PMC"} xref: PMID:21224437 {source="Europe PMC"} xref: PMID:21466430 {source="Europe PMC"} xref: PMID:21741458 {source="Europe PMC"} xref: Reaxys:1715455 {source="Reaxys"} xref: Wikipedia:Crocetin is_a: CHEBI:23849 ! diterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H24O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PANKHBYNKQNAHN-MQQNZMFNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "328.40220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "328.16746" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(O)=O" xsd:string [Term] id: CHEBI:3942 name: Cucurbitacin C namespace: chebi_ontology subset: 2_STAR synonym: "Cucurbitacin C" EXACT [KEGG_COMPOUND] synonym: "Cucurbitacin C" RELATED [] xref: CAS:5988-76-1 {source="KEGG COMPOUND"} xref: KEGG:C08795 xref: KNApSAcK:C00003684 is_a: CHEBI:36615 ! triterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C32H48O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DGIGXLXLGBAJJN-TUOUHCSQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "560.720" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "560.33492" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)OC(C)(C)\\C=C\\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C" xsd:string [Term] id: CHEBI:3962 name: curcumin namespace: chebi_ontology def: "A beta-diketone that is methane in which two of the hydrogens are substituted by feruloyl groups. A natural dyestuff found in the root of Curcuma longa." [] subset: 3_STAR synonym: "(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione" EXACT IUPAC_NAME [IUPAC] synonym: "C.I. 75300" RELATED [ChEBI] synonym: "C.I. Natural Yellow 3" RELATED [ChEBI] synonym: "Curcumin" EXACT [KEGG_COMPOUND] synonym: "curcumin" EXACT [UniProt] synonym: "Diferuloylmethane" RELATED [ChemIDplus] synonym: "E 100" RELATED [ChEBI] synonym: "Kacha haldi" RELATED [KEGG_COMPOUND] synonym: "Natural yellow 3" RELATED [ChemIDplus] synonym: "Turmeric yellow" RELATED [ChemIDplus] xref: CAS:458-37-7 {source="ChemIDplus"} xref: CAS:458-37-7 {source="KEGG COMPOUND"} xref: Chemspider:839564 xref: DrugBank:DB11672 xref: HMDB:HMDB0002269 xref: KEGG:C10443 xref: KNApSAcK:C00002731 xref: LINCS:LSM-43083 xref: MetaCyc:CPD-6602 xref: Patent:DE859145 xref: Patent:KR20130050834 xref: PDBeChem:CC9 xref: PMID:10923784 {source="Europe PMC"} xref: PMID:12083767 {source="Europe PMC"} xref: PMID:12450549 {source="Europe PMC"} xref: PMID:12826232 {source="Europe PMC"} xref: PMID:14561543 {source="Europe PMC"} xref: PMID:14634121 {source="Europe PMC"} xref: PMID:15129424 {source="Europe PMC"} xref: PMID:15659840 {source="Europe PMC"} xref: PMID:15753945 {source="Europe PMC"} xref: PMID:15809436 {source="Europe PMC"} xref: PMID:15842781 {source="Europe PMC"} xref: PMID:15879598 {source="Europe PMC"} xref: PMID:16276182 {source="Europe PMC"} xref: PMID:16292655 {source="Europe PMC"} xref: PMID:16413584 {source="Europe PMC"} xref: PMID:16712454 {source="Europe PMC"} xref: PMID:16972983 {source="Europe PMC"} xref: PMID:17182546 {source="Europe PMC"} xref: PMID:18815282 {source="Europe PMC"} xref: PMID:19038979 {source="Europe PMC"} xref: PMID:19204190 {source="Europe PMC"} xref: PMID:19234767 {source="Europe PMC"} xref: PMID:20057137 {source="Europe PMC"} xref: PMID:20645870 {source="Europe PMC"} xref: PMID:21466422 {source="Europe PMC"} xref: PMID:21642934 {source="Europe PMC"} xref: PMID:22044005 {source="Europe PMC"} xref: PMID:22051121 {source="Europe PMC"} xref: PMID:22118895 {source="Europe PMC"} xref: PMID:22122768 {source="Europe PMC"} xref: PMID:22211691 {source="Europe PMC"} xref: PMID:22318308 {source="Europe PMC"} xref: PMID:22753715 {source="Europe PMC"} xref: PMID:23386263 {source="Europe PMC"} xref: PMID:23574161 {source="Europe PMC"} xref: PMID:34299604 {source="Europe PMC"} xref: PMID:34473340 {source="Europe PMC"} xref: PMID:34572272 {source="Europe PMC"} xref: PMID:34572491 {source="Europe PMC"} xref: PMID:9698073 {source="Europe PMC"} xref: Reaxys:2306965 {source="Reaxys"} xref: Wikipedia:Curcumin is_a: CHEBI:26195 ! polyphenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H20O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VFLDPWHFBUODDF-FCXRPNKRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "368.385" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "368.12599" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC1=C(O)C=CC(\\C=C\\C(=O)CC(=O)\\C=C\\C2=CC(OC)=C(O)C=C2)=C1" xsd:string [Term] id: CHEBI:3978 name: cyanin namespace: chebi_ontology def: "An anthocyanin cation that is cyanidin(1+) carrying two beta-D-glucosyl residues at positions 3 and 5." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl beta-D-glucopyranoside" RELATED [IUPAC] synonym: "3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium" EXACT IUPAC_NAME [IUPAC] synonym: "Cyanidin 3,5-di-O-glucoside" RELATED [KEGG_COMPOUND] synonym: "Cyanidin 3,5-diglucoside" RELATED [LIPID_MAPS] synonym: "Cyanidin 3,5-O-diglucoside" RELATED [KEGG_COMPOUND] synonym: "Cyanin" EXACT [KEGG_COMPOUND] synonym: "cyanin" RELATED [] xref: Beilstein:1417221 {source="Beilstein"} xref: CAS:20905-74-2 {source="KEGG COMPOUND"} xref: KEGG:C08639 xref: KNApSAcK:C00002378 xref: LIPID_MAPS_instance:LMPK12010113 {source="LIPID MAPS"} xref: MetaCyc:CPD-7138 xref: PMID:20971893 {source="Europe PMC"} xref: PMID:22334328 {source="Europe PMC"} xref: PMID:22872589 {source="Europe PMC"} xref: PMID:23735880 {source="Europe PMC"} xref: Reaxys:1417221 {source="Reaxys"} is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H31O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RDFLLVCQYHQOBU-ZOTFFYTFSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "611.52544" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "611.16066" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:39912 name: 3,5-dihydroxybenzoic acid namespace: chebi_ontology def: "A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 5." [] subset: 3_STAR synonym: "3,5-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-Resorcylic acid" RELATED [ChemIDplus] xref: CAS:99-10-5 {source="ChemIDplus"} xref: HMDB:HMDB0013677 xref: MetaCyc:CPD0-1274 xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:2207864 {source="Reaxys"} xref: Wikipedia:3\,5-Dihydroxybenzoic_acid is_a: CHEBI:33570 ! benzenediols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UYEMGAFJOZZIFP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.12010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.02661" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1cc(O)cc(O)c1" xsd:string [Term] id: CHEBI:40 name: (+)-pinoresinol namespace: chebi_ontology def: "An enantiomer of pinoresinol having (+)-1S,3aR,4S,6aR-configuration." [] subset: 3_STAR synonym: "(+)-pinoresinol" EXACT [UniProt] synonym: "(7alpha,7'alpha,8alpha,8'alpha)-3,3'-dimethoxy-7,9':7',9-diepoxylignane-4,4'-diol" EXACT IUPAC_NAME [IUPAC] synonym: "4,4'-(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(2-methoxyphenol)" RELATED [IUPAC] synonym: "pinoresinol" RELATED [ChemIDplus] xref: CAS:487-36-5 {source="ChemIDplus"} xref: CAS:487-36-5 {source="KEGG COMPOUND"} xref: KEGG:C05366 xref: KNApSAcK:C00007190 xref: MetaCyc:CPD-8905 xref: PMID:22818971 {source="Europe PMC"} xref: PMID:22854967 {source="Europe PMC"} xref: PMID:8262939 {source="Europe PMC"} xref: Reaxys:4238046 {source="Reaxys"} xref: Wikipedia:Pinoresinol is_a: CHEBI:26195 ! polyphenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H22O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HGXBRUKMWQGOIE-AFHBHXEDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "358.38510" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "358.14164" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CO[C@H](c3ccc(O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1ccc(O)c(OC)c1" xsd:string [Term] id: CHEBI:4019 name: Cyclokievitone namespace: chebi_ontology subset: 2_STAR synonym: "Cyclokievitone" EXACT [KEGG_COMPOUND] synonym: "Cyclokievitone" RELATED [] xref: CAS:74175-82-9 {source="KEGG COMPOUND"} xref: HMDB:HMDB0033983 xref: KEGG:C10207 xref: KNApSAcK:C00009558 is_a: CHEBI:50753 ! isoflavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H18O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-8,13,21-23H,9H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AWLFGFDTGPLHKG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "354.354" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "354.11034" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)Oc2cc(O)c3C(=O)C(COc3c2C=C1)c1ccc(O)cc1O" xsd:string [Term] id: CHEBI:4038) name: Cynaropicrin is_a: CHEBI:26658 ! sesquiterpenoid [Term] id: CHEBI:40968 name: astaxanthin namespace: chebi_ontology alt_id: CHEBI:2895 alt_id: CHEBI:40963 def: "A carotenone that consists of beta,beta-carotene-4,4'-dione bearing two hydroxy substituents at positions 3 and 3' (the 3S,3'S diastereomer). A carotenoid pigment found mainly in animals (crustaceans, echinoderms) but also occurring in plants. It can occur free (as a red pigment), as an ester, or as a blue, brown or green chromoprotein." [] subset: 3_STAR synonym: "(3S,3'S)-3,3'-dihydroxy-beta,beta-carotene-4,4'-dione" EXACT IUPAC_NAME [IUPAC] synonym: "(3S,3'S)-astaxanthin" RELATED [ChemIDplus] synonym: "3,3'-dihydroxy-beta,beta-carotene-4,4'-dione" RELATED [ChemIDplus] synonym: "3,3'-dihydroxy-beta-carotene-4,4'-dione" RELATED [ChemIDplus] synonym: "all-trans-(3S,3'S)-astaxanthin" RELATED [UniProt] synonym: "all-trans-(3S,3'S)-astaxanthin" RELATED [ChemIDplus] synonym: "ASTAXANTHIN" EXACT [PDBeChem] synonym: "Astaxanthin" EXACT [KEGG_COMPOUND] synonym: "astaxanthin" RELATED [] synonym: "astaxanthine" RELATED [ChemIDplus] synonym: "E 161j" RELATED [ChEBI] synonym: "ovoester" RELATED [ChemIDplus] xref: Beilstein:1917937 {source="Beilstein"} xref: CAS:472-61-7 {source="KEGG COMPOUND"} xref: CAS:472-61-7 {source="ChemIDplus"} xref: COMe:MOL000055 xref: HMDB:HMDB0002204 xref: KEGG:C08580 xref: KNApSAcK:C00000918 xref: LIPID_MAPS_instance:LMPR01070263 {source="LIPID MAPS"} xref: PDBeChem:AXT xref: PMID:21833799 {source="Europe PMC"} xref: PMID:21883294 {source="Europe PMC"} xref: PMID:22119431 {source="Europe PMC"} xref: PMID:22188802 {source="Europe PMC"} xref: PMID:22189778 {source="Europe PMC"} xref: PMID:22221991 {source="Europe PMC"} xref: PMID:22267192 {source="Europe PMC"} xref: PMID:22279065 {source="Europe PMC"} xref: PMID:22309505 {source="Europe PMC"} xref: PMID:22349894 {source="Europe PMC"} xref: PMID:22406426 {source="Europe PMC"} xref: PMID:22428137 {source="Europe PMC"} xref: PMID:22432539 {source="Europe PMC"} xref: PMID:22455145 {source="Europe PMC"} xref: Reaxys:1917937 {source="Reaxys"} xref: Wikipedia:Astaxanthin is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H52O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MQZIGYBFDRPAKN-UWFIBFSHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "596.83848" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "596.38656" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C" xsd:string [Term] id: CHEBI:41941 name: (3,4-dihydroxyphenyl)acetic acid namespace: chebi_ontology alt_id: CHEBI:1386 alt_id: CHEBI:41936 def: "A dihydroxyphenylacetic acid having the two hydroxy substituents located at the 3- and 4-positions. It is a metabolite of dopamine." [] subset: 3_STAR synonym: "(3,4-dihydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(3,4-dihydroxyphenyl)acetic acid" RELATED [] synonym: "2-(3,4-DIHYDROXYPHENYL)ACETIC ACID" RELATED [PDBeChem] synonym: "3,4-Dihydroxyphenyl acetic acid" RELATED [KEGG_COMPOUND] synonym: "3,4-Dihydroxyphenylacetic acid" RELATED [KEGG_COMPOUND] synonym: "3,4-dihydroxyphenylacetic acid" RELATED [UniProt] synonym: "dopacetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "homoprotocatechuic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:2211017 {source="Beilstein"} xref: CAS:102-32-9 {source="NIST Chemistry WebBook"} xref: CAS:102-32-9 {source="ChemIDplus"} xref: CAS:102-32-9 {source="KEGG COMPOUND"} xref: DrugBank:DB01702 xref: Gmelin:874810 {source="Gmelin"} xref: HMDB:HMDB0001336 xref: KEGG:C01161 xref: PDBeChem:DHY xref: PMID:11251641 {source="Europe PMC"} xref: PMID:11681538 {source="Europe PMC"} xref: PMID:11868042 {source="Europe PMC"} xref: PMID:15212971 {source="Europe PMC"} xref: PMID:15862791 {source="Europe PMC"} xref: PMID:18706927 {source="Europe PMC"} xref: PMID:19191673 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:4420192 {source="Europe PMC"} xref: Reaxys:2211017 {source="Reaxys"} xref: Wikipedia:DOPAC is_a: CHEBI:18135 ! catechol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CFFZDZCDUFSOFZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.14672" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.04226" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)Cc1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:42111 name: (R)-lactic acid namespace: chebi_ontology alt_id: CHEBI:341 alt_id: CHEBI:42105 alt_id: CHEBI:43701 def: "An optically active form of lactic acid having (R)-configuration." [] subset: 3_STAR synonym: "(-)-lactic acid" RELATED [ChemIDplus] synonym: "(2R)-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-(-)-lactic acid" RELATED [ChemIDplus] synonym: "D-2-Hydroxypropanoic acid" RELATED [KEGG_COMPOUND] synonym: "D-2-Hydroxypropionic acid" RELATED [KEGG_COMPOUND] synonym: "D-Lactic acid" RELATED [KEGG_COMPOUND] synonym: "D-lactic acid" RELATED [] synonym: "D-lactic acid" RELATED [ChemIDplus] synonym: "D-Milchsaeure" RELATED [ChEBI] synonym: "LACTIC ACID" RELATED [PDBeChem] xref: Beilstein:1720252 {source="Beilstein"} xref: CAS:10326-41-7 {source="ChemIDplus"} xref: CAS:10326-41-7 {source="KEGG COMPOUND"} xref: DrugBank:DB03066 xref: DrugBank:DB04398 xref: Gmelin:362718 {source="Gmelin"} xref: HMDB:HMDB0001311 xref: KEGG:C00256 xref: KNApSAcK:C00019549 xref: PDBeChem:LAC xref: PMID:21842515 {source="Europe PMC"} xref: PMID:22127808 {source="Europe PMC"} xref: PMID:22277286 {source="Europe PMC"} xref: PMID:22344644 {source="Europe PMC"} xref: Reaxys:1720252 {source="Reaxys"} xref: Wikipedia:Lactic_acid is_a: CHEBI:78320 ! 2-hydroxypropanoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JVTAAEKCZFNVCJ-UWTATZPHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "90.07794" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.03169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](O)C(O)=O" xsd:string [Term] id: CHEBI:422 name: (S)-lactic acid namespace: chebi_ontology def: "An optically active form of lactic acid having (S)-configuration." [] subset: 3_STAR synonym: "(+)-lactic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(2S)-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-(+)-lactic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-2-hydroxypropanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-2-hydroxypropionic acid" RELATED [NIST_Chemistry_WebBook] synonym: "L-(+)-alpha-hydroxypropionic acid" RELATED [ChemIDplus] synonym: "L-(+)-lactic acid" RELATED [NIST_Chemistry_WebBook] synonym: "L-Lactic acid" RELATED [KEGG_COMPOUND] synonym: "L-lactic acid" RELATED [] synonym: "L-Milchsaeure" RELATED [ChEBI] xref: Beilstein:1720251 {source="Beilstein"} xref: CAS:79-33-4 {source="NIST Chemistry WebBook"} xref: CAS:79-33-4 {source="ChemIDplus"} xref: CAS:79-33-4 {source="KEGG COMPOUND"} xref: Gmelin:362717 {source="Gmelin"} xref: HMDB:HMDB0000190 xref: KEGG:C00186 xref: KNApSAcK:C00001191 xref: PMID:21996028 {source="Europe PMC"} xref: PMID:22336740 {source="Europe PMC"} xref: PMID:22367529 {source="Europe PMC"} xref: PMID:22424924 {source="Europe PMC"} xref: PMID:22443585 {source="Europe PMC"} xref: PMID:22461545 {source="Europe PMC"} xref: PMID:22534372 {source="Europe PMC"} xref: PMID:22538963 {source="Europe PMC"} xref: PMID:22578598 {source="Europe PMC"} xref: Reaxys:1720251 {source="Reaxys"} xref: Wikipedia:Lactic_Acid is_a: CHEBI:78320 ! 2-hydroxypropanoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JVTAAEKCZFNVCJ-REOHCLBHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "90.07794" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.03169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H](O)C(O)=O" xsd:string [Term] id: CHEBI:42202 name: daidzein 7-O-beta-D-glucoside namespace: chebi_ontology alt_id: CHEBI:42197 alt_id: CHEBI:4307 alt_id: CHEBI:86150 def: "A glycosyloxyisoflavone that is daidzein attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is used in the treatment of alcohol dependency (antidipsotropic)." [] subset: 3_STAR synonym: "3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "daidzein 7-glucoside" RELATED [ChemIDplus] synonym: "daidzein 7-O-beta-D-glucoside" EXACT [UniProt] synonym: "Daidzein 7-O-glucoside" RELATED [KEGG_COMPOUND] synonym: "daidzein 7-O-glucoside" RELATED [ChemIDplus] synonym: "daidzein 7-O-β-D-glucoside" RELATED [] synonym: "DAIDZIN" RELATED [PDBeChem] synonym: "Daidzin" RELATED [KEGG_COMPOUND] synonym: "daidzin" EXACT [] synonym: "daidzoside" RELATED [ChemIDplus] xref: Beilstein:59741 {source="Beilstein"} xref: CAS:552-66-9 {source="ChemIDplus"} xref: CAS:552-66-9 {source="KEGG COMPOUND"} xref: DrugBank:DB02115 xref: HMDB:HMDB0033991 xref: KEGG:C10216 xref: KNApSAcK:C00002518 xref: LIPID_MAPS_instance:LMPK12050013 {source="LIPID MAPS"} xref: MetaCyc:CPD-3424 xref: PDBeChem:DZN xref: PMID:18613661 {source="Europe PMC"} xref: PMID:24154619 {source="Europe PMC"} xref: PMID:24483603 {source="Europe PMC"} xref: PMID:25209298 {source="Europe PMC"} xref: PMID:25236207 {source="Europe PMC"} xref: PMID:25746576 {source="Europe PMC"} xref: PMID:25845411 {source="Europe PMC"} xref: PMID:8433985 {source="Europe PMC"} xref: Reaxys:59741 {source="Reaxys"} xref: Wikipedia:Daidzin is_a: CHEBI:28197 ! daidzein property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H20O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KYQZWONCHDNPDP-QNDFHXLGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "416.37810" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "416.11073" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:42223 name: emodin namespace: chebi_ontology alt_id: CHEBI:42221 alt_id: CHEBI:4782 def: "A trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs." [] subset: 3_STAR synonym: "1,3,8-trihydroxy-6-methyl-9,10-anthracenedione" RELATED [ChemIDplus] synonym: "1,3,8-trihydroxy-6-methyl-9,10-anthraquinone" RELATED [ChemIDplus] synonym: "1,3,8-trihydroxy-6-methylanthra-9,10-quinone" EXACT IUPAC_NAME [IUPAC] synonym: "3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE" RELATED [PDBeChem] synonym: "Emodin" EXACT [KEGG_COMPOUND] synonym: "Schuttgelb" RELATED [ChemIDplus] xref: Beilstein:1888141 {source="ChemIDplus"} xref: CAS:518-82-1 {source="ChemIDplus"} xref: CAS:518-82-1 {source="KEGG COMPOUND"} xref: DrugBank:DB07715 xref: KEGG:C10343 xref: KNApSAcK:C00000555 xref: LINCS:LSM-18994 xref: LIPID_MAPS_instance:LMPK13040008 {source="LIPID MAPS"} xref: PDBeChem:EMO xref: PMID:12563347 {source="Europe PMC"} xref: PMID:12657721 {source="Europe PMC"} xref: PMID:16077936 {source="Europe PMC"} xref: PMID:16388516 {source="Europe PMC"} xref: PMID:16959273 {source="Europe PMC"} xref: PMID:17019678 {source="Europe PMC"} xref: PMID:17022020 {source="Europe PMC"} xref: PMID:17340270 {source="Europe PMC"} xref: PMID:18193729 {source="Europe PMC"} xref: PMID:18387517 {source="Europe PMC"} xref: PMID:18473931 {source="Europe PMC"} xref: PMID:19089830 {source="Europe PMC"} xref: PMID:19409890 {source="Europe PMC"} xref: PMID:19505457 {source="Europe PMC"} xref: PMID:19799875 {source="Europe PMC"} xref: PMID:19921750 {source="Europe PMC"} xref: PMID:20139316 {source="Europe PMC"} xref: PMID:21834668 {source="Europe PMC"} xref: PMID:22020806 {source="Europe PMC"} xref: PMID:22137788 {source="Europe PMC"} xref: PMID:22144110 {source="Europe PMC"} xref: PMID:22271272 {source="Europe PMC"} xref: PMID:22378302 {source="Europe PMC"} xref: PMID:22426603 {source="Europe PMC"} xref: PMID:22452333 {source="Europe PMC"} xref: PMID:22484343 {source="Europe PMC"} xref: Reaxys:1888141 {source="Reaxys"} xref: Wikipedia:Emodin is_a: CHEBI:22580 ! anthraquinone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RHMXXJGYXNZAPX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "270.23690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "270.05282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1" xsd:string [Term] id: CHEBI:42255 name: (-)-epigallocatechin namespace: chebi_ontology alt_id: CHEBI:31029 alt_id: CHEBI:42251 def: "A flavan-3,3',4',5,5',7-hexol having (2R,3R)-configuration." [] subset: 3_STAR synonym: "(-)-3,3',4',5,5',7-Flavanhexol" RELATED [ChemIDplus] synonym: "(-)-Epigallocatechin" EXACT [KEGG_COMPOUND] synonym: "(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC] synonym: "(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" RELATED [PDBeChem] synonym: "2,3-cis-epigallocatechin" RELATED [MetaCyc] synonym: "Epigallocatechol" RELATED [KEGG_COMPOUND] synonym: "Epigallocatechol" RELATED [ChemIDplus] synonym: "L-Epigallocatechin" RELATED [ChemIDplus] xref: Beilstein:3655868 {source="Beilstein"} xref: CAS:970-74-1 {source="KEGG COMPOUND"} xref: CAS:970-74-1 {source="ChemIDplus"} xref: HMDB:HMDB0038361 xref: KEGG:C12136 xref: KNApSAcK:C00008818 xref: LINCS:LSM-20967 xref: LIPID_MAPS_instance:LMPK12020004 {source="LIPID MAPS"} xref: MetaCyc:CPD-10411 xref: PDBeChem:EGT xref: PMID:10775337 {source="Europe PMC"} xref: PMID:19653629 {source="Europe PMC"} xref: PMID:19937856 {source="Europe PMC"} xref: Reaxys:94057 {source="Reaxys"} is_a: CHEBI:23053 ! catechin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H14O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XMOCLSLCDHWDHP-IUODEOHRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "306.26746" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "306.07395" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1" xsd:string [Term] id: CHEBI:42438 name: 2-methoxy-4-vinylphenol namespace: chebi_ontology def: "A member of the class of phenols that is guaiacol in which the hydrogen para- to the hydroxy group is replaced by a vinyl group." [] subset: 3_STAR synonym: "2-(4-hydroxy-3-methoxyphenyl)ethene" RELATED [ChEBI] synonym: "2-methoxy-4-vinylphenol" EXACT [UniProt] synonym: "2M4VP" RELATED [ChEBI] synonym: "4-ethenyl-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC] synonym: "4-ethenyl-2-methoxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "4-hydroxy-3-methoxyphenylethene" RELATED [ChEBI] synonym: "4-hydroxy-3-methoxystyrene" RELATED [ChemIDplus] synonym: "4-hydroxy-3-methoxyvinylbenzene" RELATED [ChemIDplus] synonym: "4-vinyl-2-methoxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "4-vinylguaiacol" RELATED [ChemIDplus] synonym: "o-methoxy-p-vinylphenol" RELATED [NIST_Chemistry_WebBook] synonym: "p-vinylguaiacol" RELATED [NIST_Chemistry_WebBook] synonym: "para-vinylguaiacol" RELATED [NIST_Chemistry_WebBook] xref: CAS:7786-61-0 {source="NIST Chemistry WebBook"} xref: CAS:7786-61-0 {source="KEGG COMPOUND"} xref: CAS:7786-61-0 {source="ChemIDplus"} xref: DrugBank:DB03514 xref: HMDB:HMDB0013744 xref: HMDB:HMDB0013819 xref: KEGG:C17883 xref: MetaCyc:CPD-1072 xref: PMID:18069243 {source="Europe PMC"} xref: PMID:20816752 {source="Europe PMC"} xref: PMID:22210037 {source="Europe PMC"} xref: PMID:23461409 {source="Europe PMC"} xref: PMID:24958143 {source="Europe PMC"} xref: PMID:25574973 {source="Europe PMC"} xref: Reaxys:2044521 {source="Reaxys"} xref: Wikipedia:2-Methoxy-4-vinylphenol is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YOMSJEATGXXYPX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.17450" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.06808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(C=C)ccc1O" xsd:string [Term] id: CHEBI:42491 name: flavone namespace: chebi_ontology alt_id: CHEBI:42486 alt_id: CHEBI:5076 def: "The simplest member of the class of flavones that consists of 4H-chromen-4-one bearing a phenyl substituent at position 2." [] subset: 3_STAR synonym: "2-Phenyl-4-benzopyron" RELATED [KEGG_COMPOUND] synonym: "2-Phenyl-4-chromone" RELATED [KEGG_COMPOUND] synonym: "2-phenyl-4H-1-benzopyran-4-one" RELATED [NIST_Chemistry_WebBook] synonym: "2-phenyl-4H-benzopyran-4-one" RELATED [NIST_Chemistry_WebBook] synonym: "2-PHENYL-4H-CHROMEN-4-ONE" RELATED [PDBeChem] synonym: "2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "2-phenyl-gamma-benzopyrone" RELATED [NIST_Chemistry_WebBook] synonym: "2-Phenylbenzopyran-4-one" RELATED [HMDB] synonym: "2-phenylchromone" RELATED [NIST_Chemistry_WebBook] synonym: "Flavon" RELATED [ChEBI] synonym: "Flavone" EXACT [KEGG_COMPOUND] synonym: "flavone" EXACT [UniProt] xref: Beilstein:157598 {source="Beilstein"} xref: CAS:525-82-6 {source="NIST Chemistry WebBook"} xref: CAS:525-82-6 {source="ChemIDplus"} xref: CAS:525-82-6 {source="KEGG COMPOUND"} xref: DrugBank:DB07776 xref: Gmelin:1224858 {source="Gmelin"} xref: HMDB:HMDB0003075 xref: KEGG:C10043 xref: KEGG:C15608 xref: KNApSAcK:C00001040 xref: LIPID_MAPS_instance:LMPK12110097 {source="LIPID MAPS"} xref: MetaCyc:CPD-8485 xref: PDBeChem:FLN xref: PMID:11370674 {source="Europe PMC"} xref: PMID:12063116 {source="Europe PMC"} xref: PMID:17347140 {source="Europe PMC"} xref: PMID:18596412 {source="Europe PMC"} xref: Reaxys:157598 {source="Reaxys"} is_a: CHEBI:24043 ! flavones property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VHBFFQKBGNRLFZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "222.23870" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.06808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=c1cc(oc2ccccc12)-c1ccccc1" xsd:string [Term] id: CHEBI:42504 name: pentadecanoic acid namespace: chebi_ontology alt_id: CHEBI:39108 alt_id: CHEBI:42502 def: "A straight-chain saturated fatty acid containing fifteen-carbon atoms." [] subset: 3_STAR synonym: "15:00" RELATED [ChEBI] synonym: "C15" RELATED [ChEBI] synonym: "C15:0" RELATED [ChEBI] synonym: "n-Pentadecanoic acid" RELATED [KEGG_COMPOUND] synonym: "n-pentadecanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "PENTADECANOIC ACID" EXACT [PDBeChem] synonym: "pentadecanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Pentadecylic acid" RELATED [KEGG_COMPOUND] synonym: "pentadecylic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1773831 {source="Beilstein"} xref: CAS:1002-84-2 {source="ChemIDplus"} xref: CAS:1002-84-2 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0000826 xref: KEGG:C16537 xref: KNApSAcK:C00007423 xref: LIPID_MAPS_instance:LMFA01010015 {source="LIPID MAPS"} xref: PDBeChem:F15 xref: PMID:23442377 {source="Europe PMC"} xref: PMID:24930002 {source="Europe PMC"} xref: Reaxys:1773831 {source="Reaxys"} xref: Wikipedia:Pentadecanoic_acid is_a: CHEBI:26607 ! saturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H30O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WQEPLUUGTLDZJY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "242.39750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "242.22458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:42567 name: fisetin namespace: chebi_ontology alt_id: CHEBI:42562 alt_id: CHEBI:5064 def: "A 7-hydroxyflavonol with additional hydroxy groups at positions 3, 3' and 4'." [] subset: 3_STAR synonym: "2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "3,3',4',7-Tetrahydroxyflavone" RELATED [ChemIDplus] synonym: "3,7,3',4'-TETRAHYDROXYFLAVONE" RELATED [PDBeChem] synonym: "5-Desoxyquercetin" RELATED [ChemIDplus] synonym: "7,3',4'-Trihydroxyflavonol" RELATED [KEGG_COMPOUND] synonym: "Fisetin" EXACT [KEGG_COMPOUND] synonym: "fisetin" RELATED [] xref: Beilstein:292829 {source="Beilstein"} xref: CAS:528-48-3 {source="ChemIDplus"} xref: CAS:528-48-3 {source="KEGG COMPOUND"} xref: Chemspider:4444933 xref: DrugBank:DB07795 xref: KEGG:C10041 xref: KNApSAcK:C00004579 xref: LINCS:LSM-6579 xref: LIPID_MAPS_instance:LMPK12111566 {source="LIPID MAPS"} xref: MetaCyc:CPD-13503 xref: Patent:CN102028680 xref: Patent:US2010010078 xref: PDBeChem:FSE xref: PMID:12939617 {source="Europe PMC"} xref: PMID:15254550 {source="Europe PMC"} xref: PMID:15781213 {source="Europe PMC"} xref: PMID:17551714 {source="Europe PMC"} xref: PMID:22842629 {source="Europe PMC"} xref: PMID:23054013 {source="Europe PMC"} xref: PMID:23121441 {source="Europe PMC"} xref: PMID:23277230 {source="Europe PMC"} xref: Reaxys:292829 {source="Reaxys"} xref: Wikipedia:Fisetin is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XHEFDIBZLJXQHF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "286.23630" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.04774" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O" xsd:string [Term] id: CHEBI:42680 name: (2-cis,6-cis)-farnesol namespace: chebi_ontology alt_id: CHEBI:35965 alt_id: CHEBI:42672 subset: 3_STAR synonym: "(2-cis,6-cis)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" RELATED [IUPAC] synonym: "(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(Z,Z)-farnesol" RELATED [NIST_Chemistry_WebBook] synonym: "cis,cis-farnesol" RELATED [NIST_Chemistry_WebBook] synonym: "FARNESOL" RELATED [PDBeChem] xref: Beilstein:1723036 {source="Beilstein"} xref: CAS:16106-95-9 {source="NIST Chemistry WebBook"} xref: PDBeChem:FOH is_a: CHEBI:26195 ! polyphenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H26O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CRDAMVZIKSXKFV-FBXUGWQNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "222.36630" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.19837" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CO" xsd:string [Term] id: CHEBI:4308 name: Dalbergin namespace: chebi_ontology subset: 2_STAR synonym: "Dalbergin" EXACT [KEGG_COMPOUND] synonym: "Dalbergin" RELATED [] xref: CAS:482-83-7 {source="KEGG COMPOUND"} xref: KEGG:C10414 xref: KNApSAcK:C00002519 is_a: CHEBI:47916 ! flavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H12O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AZELSOYQOIUPBZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "268.265" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "268.07356" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O" xsd:string [Term] id: CHEBI:44247 name: (15Z)-tetracosenoic acid namespace: chebi_ontology alt_id: CHEBI:44244 alt_id: CHEBI:7526 def: "A tetracosenoic acid having a cis-double bond at position 15." [] subset: 3_STAR synonym: "(15Z)-tetracos-15-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(15Z)-Tetracosenoic acid" EXACT [KEGG_COMPOUND] synonym: "(Z)-15-Tetracosenoic acid" RELATED [KEGG_COMPOUND] synonym: "(Z)-tetracos-15-enoic acid" RELATED [ChEBI] synonym: "15cis-tetracosenoic acid" RELATED [ChEBI] synonym: "cis-15-tetracosenoic acid" RELATED [CBN] synonym: "cis-Delta(15)-tetracosenoic acid" RELATED [ChEBI] synonym: "Nervonic acid" RELATED [KEGG_COMPOUND] synonym: "nervonic acid" RELATED [] synonym: "Nervonsaeure" RELATED [ChEBI] synonym: "selacholeic acid" RELATED [ChEBI] xref: Beilstein:1728551 {source="Beilstein"} xref: CAS:506-37-6 {source="ChemIDplus"} xref: CAS:506-37-6 {source="KEGG COMPOUND"} xref: KEGG:C08323 xref: KNApSAcK:C00001230 xref: LIPID_MAPS_instance:LMFA01030092 {source="LIPID MAPS"} xref: PMID:12742544 {source="Europe PMC"} xref: PMID:16394593 {source="Europe PMC"} xref: PMID:21147856 {source="Europe PMC"} xref: PMID:8072429 {source="Europe PMC"} xref: PMID:9075193 {source="Europe PMC"} xref: Reaxys:1728551 {source="Reaxys"} is_a: CHEBI:25413 ! monounsaturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H46O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GWHCXVQVJPWHRF-KTKRTIGZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "366.630" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "365.36577" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "366.34978" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O" xsd:string [Term] id: CHEBI:45487 name: 13-cis-retinal namespace: chebi_ontology def: "A retinal in which the double bond alpha- to the aldehyde group has cis configuration, whilst the remaining acyclic double bonds have trans configuration." [] subset: 3_STAR synonym: "(13cis)-retinal" RELATED [ChEBI] synonym: "(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" RELATED [IUPAC] synonym: "13-cis-retinal" EXACT [UniProt] synonym: "13-cis-retinal" EXACT IUPAC_NAME [IUPAC] synonym: "13-cis-retinaldehyde" RELATED [ChemIDplus] synonym: "RETINAL" RELATED [PDBeChem] xref: Beilstein:1914182 {source="Beilstein"} xref: CAS:472-86-6 {source="ChemIDplus"} xref: LIPID_MAPS_instance:LMPR01090018 {source="LIPID MAPS"} xref: MetaCyc:CPD-13525 is_a: CHEBI:15035 ! retinal property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H28O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NCYCYZXNIZJOKI-HWCYFHEPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.43570" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "284.21402" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)\\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" xsd:string [Term] id: CHEBI:4629 name: diosgenin namespace: chebi_ontology alt_id: CHEBI:67838 def: "A sapogenin that is spirostan which is substituted by a hydroxy group at the 3beta position, contains a double bond at the 5-6 position, and has R- configuration at position 25. A natural product found in Dioscorea (wild yam) species, it is used as the starting point for the commercial synthesis of a number of steroids, including cortisone, pregnenolone and progesterone." [] subset: 3_STAR synonym: "(20R,25R)-spirost-5-en-3beta-ol" RELATED [ChemIDplus] synonym: "(25R)-spirost-5-en-3beta-ol" RELATED [ChemIDplus] synonym: "(3beta,25R)-spirost-5-en-3-ol" EXACT IUPAC_NAME [IUPAC] synonym: "diosgenin" EXACT [UniProt] synonym: "nitogenin" RELATED [ChemIDplus] xref: CAS:512-04-9 {source="KEGG COMPOUND"} xref: CAS:512-04-9 {source="ChemIDplus"} xref: KEGG:C08898 xref: KNApSAcK:C00003576 xref: LIPID_MAPS_instance:LMST01080037 {source="LIPID MAPS"} xref: Patent:US3019220 xref: PMID:20622501 {source="Europe PMC"} xref: PMID:21391660 {source="Europe PMC"} xref: PMID:21990007 {source="Europe PMC"} xref: PMID:22266324 {source="Europe PMC"} xref: PMID:22719792 {source="Europe PMC"} xref: PMID:22754381 {source="Europe PMC"} xref: PMID:22837815 {source="Europe PMC"} xref: PMID:22901014 {source="Europe PMC"} xref: PMID:22904823 {source="Europe PMC"} xref: PMID:23246979 {source="Europe PMC"} xref: PMID:23302635 {source="Europe PMC"} xref: PMID:23423339 {source="Europe PMC"} xref: Reaxys:94582 {source="Reaxys"} xref: Wikipedia:Diosgenin is_a: CHEBI:36615 ! triterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H42O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WQLVFSAGQJTQCK-VKROHFNGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "414.62060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "414.31340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2" xsd:string [Term] id: CHEBI:4630 name: diosmetin namespace: chebi_ontology def: "A monomethoxyflavone that is the 4'-methyl ether derivative of luteolin. It is a natural product isolated from citrus fruits which exhibits a range of pharmacological activities." [] subset: 3_STAR synonym: "3',5,7-trihydroxy-4'-methoxyflavone" RELATED [ChEBI] synonym: "5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone" RELATED [ChemIDplus] synonym: "5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [PDBeChem] synonym: "5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "Diosmetin" EXACT [KEGG_COMPOUND] synonym: "Luteolin 4'-methyl ether" RELATED [KEGG_COMPOUND] synonym: "Salinigricoflavonol" RELATED [HMDB] xref: CAS:520-34-3 {source="ChemIDplus"} xref: CAS:520-34-3 {source="KEGG COMPOUND"} xref: Chemspider:4444931 xref: Drug_Central:4601 {source="DrugCentral"} xref: DrugBank:DB11259 xref: FooDB:FDB000861 xref: HMDB:HMDB0029676 xref: KEGG:C10038 xref: KNApSAcK:C00001036 xref: LIPID_MAPS_instance:LMPK12110824 {source="LIPID MAPS"} xref: MetaCyc:CPD-20639 xref: Patent:KR20080049174 xref: Patent:US2011201565 xref: PDBeChem:J8D xref: PMID:20635154 {source="Europe PMC"} xref: PMID:21176927 {source="Europe PMC"} xref: PMID:21791871 {source="Europe PMC"} xref: PMID:21851214 {source="Europe PMC"} xref: PMID:22749133 {source="Europe PMC"} xref: PMID:29767250 {source="Europe PMC"} xref: PMID:30515812 {source="Europe PMC"} xref: PMID:30624931 {source="Europe PMC"} xref: PMID:31228347 {source="Europe PMC"} xref: PMID:31228803 {source="Europe PMC"} xref: PMID:31763736 {source="Europe PMC"} xref: PMID:31906574 {source="Europe PMC"} xref: PMID:32219867 {source="Europe PMC"} xref: PMID:32223728 {source="Europe PMC"} xref: PMID:32367620 {source="Europe PMC"} xref: PMID:32547191 {source="Europe PMC"} xref: PMID:32627001 {source="Europe PMC"} xref: PMID:32730832 {source="Europe PMC"} xref: PMID:32938818 {source="Europe PMC"} xref: PMID:33045572 {source="Europe PMC"} xref: PMID:33064975 {source="Europe PMC"} xref: PMID:33209892 {source="Europe PMC"} xref: PMID:33282249 {source="Europe PMC"} xref: PMID:33412247 {source="Europe PMC"} xref: PMID:33449987 {source="Europe PMC"} xref: PMID:33751333 {source="Europe PMC"} xref: PMID:33811596 {source="Europe PMC"} xref: PMID:34086130 {source="Europe PMC"} xref: PMID:34922636 {source="Europe PMC"} xref: PMID:35191607 {source="Europe PMC"} xref: PMID:35242278 {source="Europe PMC"} xref: PMID:35327333 {source="Europe PMC"} xref: PMID:35481411 {source="Europe PMC"} xref: PMID:35646118 {source="Europe PMC"} xref: PMID:35684047 {source="Europe PMC"} xref: PMID:35807509 {source="Europe PMC"} xref: Reaxys:294492 {source="Reaxys"} xref: Wikipedia:Diosmetin is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MBNGWHIJMBWFHU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "300.266" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "300.06339" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1" xsd:string [Term] id: CHEBI:4631 name: diosmin namespace: chebi_ontology def: "A disaccharide derivative that consists of diosmetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage." [] subset: 3_STAR synonym: "3',5,7-trihydroxy-4'-methoxyflavone 7-rhamnoglucoside" RELATED [ChEBI] synonym: "3',5,7-trihydroxy-4'-methoxyflavone-7-rutinoside" RELATED [ChEBI] synonym: "5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "diosmetin 7-neohesperidoside" RELATED [LIPID_MAPS] synonym: "Diosmetin 7-O-rutinoside" RELATED [KEGG_COMPOUND] synonym: "diosmin" RELATED INN [ChemIDplus] synonym: "diosmine" RELATED INN [ChemIDplus] synonym: "diosminum" RELATED INN [ChemIDplus] synonym: "neodiosmin" RELATED [LIPID_MAPS] xref: CAS:520-27-4 {source="ChemIDplus"} xref: CAS:520-27-4 {source="KEGG COMPOUND"} xref: Drug_Central:3157 {source="DrugCentral"} xref: KEGG:C10039 xref: KEGG:D07858 xref: KNApSAcK:C00004362 xref: LINCS:LSM-5989 xref: LIPID_MAPS_instance:LMPK12110819 {source="LIPID MAPS"} xref: PMID:25620156 {source="Europe PMC"} xref: PMID:25821971 {source="Europe PMC"} xref: Reaxys:74883 {source="Reaxys"} xref: Wikipedia:Diosmin is_a: CHEBI:4630 ! diosmetin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H32O15" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GZSOSUNBTXMUFQ-YFAPSIMESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "608.54470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "608.17412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1" xsd:string [Term] id: CHEBI:46905 name: (R)-pantothenic acid namespace: chebi_ontology alt_id: CHEBI:18701 alt_id: CHEBI:44679 def: "A pantothenic acid having R-configuration." [] subset: 3_STAR synonym: "(+)-Pantothenic acid" RELATED [HMDB] synonym: "(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine" RELATED [ChemIDplus] synonym: "3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "chick antidermatitis factor" RELATED [ChemIDplus] synonym: "D(+)-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-beta-alanine" RELATED [ChemIDplus] synonym: "D-(+)-pantothenic acid" RELATED [ChEBI] synonym: "D-pantothenic acid" RELATED [ChemIDplus] synonym: "N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanine" RELATED [PDBeChem] synonym: "Pantothenic acid" RELATED [KEGG_COMPOUND] synonym: "pantothenic acid (b5)" RELATED [] synonym: "PANTOTHENOIC ACID" RELATED [PDBeChem] synonym: "vitamin B5" RELATED [ChemIDplus] xref: Beilstein:1727064 {source="ChemIDplus"} xref: CAS:79-83-4 {source="ChemIDplus"} xref: CAS:79-83-4 {source="NIST Chemistry WebBook"} xref: Drug_Central:2055 {source="DrugCentral"} xref: DrugBank:DB01783 xref: FooDB:FDB008322 xref: HMDB:HMDB0000210 xref: KEGG:C00864 xref: KEGG:D07413 xref: KNApSAcK:C00001550 xref: MetaCyc:PANTOTHENATE xref: PDBeChem:PAU xref: PMID:12664639 {source="Europe PMC"} xref: PMID:13614445 {source="Europe PMC"} xref: PMID:14675432 {source="Europe PMC"} xref: PMID:15065769 {source="Europe PMC"} xref: PMID:15136582 {source="Europe PMC"} xref: PMID:15912738 {source="Europe PMC"} xref: PMID:16042590 {source="Europe PMC"} xref: PMID:17023940 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17913047 {source="Europe PMC"} xref: PMID:18186650 {source="Europe PMC"} xref: PMID:19307712 {source="Europe PMC"} xref: PMID:19959891 {source="Europe PMC"} xref: PMID:20451532 {source="Europe PMC"} xref: PMID:21904030 {source="Europe PMC"} xref: PMID:22052867 {source="Europe PMC"} xref: PMID:22468352 {source="Europe PMC"} xref: PMID:23727638 {source="Europe PMC"} xref: PMID:27555321 {source="Europe PMC"} xref: PMID:32416962 {source="Europe PMC"} xref: PMID:32979277 {source="Europe PMC"} xref: PMID:5352084 {source="Europe PMC"} xref: Reaxys:1727064 {source="Reaxys"} xref: Wikipedia:Pantothenic_Acid is_a: CHEBI:176840 ! vitamin B5 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H17NO5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GHOKWGTUZJEAQD-ZETCQYMHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "219.23502" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "219.11067" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O" xsd:string [Term] id: CHEBI:4746 name: echinenone namespace: chebi_ontology def: "A carotenone that is beta-carotene in which the 4 position has undergone formal oxidation to afford the corresponding ketone. Isolated as orange-red crystals, it is widely distributed in marine invertebrates." [] subset: 3_STAR synonym: "4-keto-beta-carotene" RELATED [ChEBI] synonym: "4-oxo-beta-carotene" RELATED [ChEBI] synonym: "aphanin" RELATED [ChEBI] synonym: "beta,beta-caroten-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "Echinenone" EXACT [KEGG_COMPOUND] synonym: "echinenone" EXACT [UniProt] synonym: "echinenone" RELATED [] synonym: "myoxanthin" RELATED [ChEBI] xref: Beilstein:2030114 {source="Beilstein"} xref: CAS:432-68-8 {source="ChemIDplus"} xref: CAS:432-68-8 {source="KEGG COMPOUND"} xref: COMe:MOL000094 xref: KEGG:C08592 xref: KNApSAcK:C00000925 xref: Patent:GB1549643 xref: Patent:US4100197 xref: PDBeChem:ECH xref: PMID:11697247 {source="Europe PMC"} xref: PMID:17765578 {source="Europe PMC"} xref: PMID:23160982 {source="Europe PMC"} xref: PMID:5473895 {source="Europe PMC"} xref: Reaxys:2030114 {source="Reaxys"} is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H54O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QXNWZXMBUKUYMD-QQGJMDNJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "550.85620" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "550.41747" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C" xsd:string [Term] id: CHEBI:4767 name: Elastin namespace: chebi_ontology comment: Further classification will be integrated for this class subset: 2_STAR is_a: CHEBI:36080 ! protein [Term] id: CHEBI:47771 name: beta-tocopherol namespace: chebi_ontology alt_id: CHEBI:22855 alt_id: CHEBI:35069 def: "A tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 5 and 8. While it is found in low concentrations in many vegetable oils, only cottonseed oil contains significant amounts." [] subset: 3_STAR synonym: "(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol" RELATED [IUPAC] synonym: "(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(2R)-3,4-dihydro-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus] synonym: "(2R,4'R,8'R)-beta-tocopherol" RELATED [ChEBI] synonym: "(R,R,R)-beta-tocopherol" RELATED [ChEBI] synonym: "5,8-dimethyltocol" RELATED [ChEBI] synonym: "beta-Tocopherol" EXACT [KEGG_COMPOUND] synonym: "beta-tocopherol" EXACT [UniProt] synonym: "RRR-beta-tocopherol" RELATED [ChEBI] synonym: "β-tocopherol" RELATED [] xref: AGR:IND43673672 {source="Europe PMC"} xref: AGR:IND43831641 {source="Europe PMC"} xref: AGR:IND606272494 {source="Europe PMC"} xref: AGR:IND607266641 {source="Europe PMC"} xref: Beilstein:93070 {source="Beilstein"} xref: CAS:148-03-8 {source="KEGG COMPOUND"} xref: CAS:16698-35-4 {source="ChemIDplus"} xref: Chemspider:5256784 xref: FooDB:FDB012381 xref: HMDB:HMDB0006335 xref: KEGG:C14152 xref: KNApSAcK:C00007364 xref: LIPID_MAPS_instance:LMPR02020059 {source="LIPID MAPS"} xref: MetaCyc:BETA-TOCOPHEROL xref: Patent:ES2232276 xref: PMCID:PMC7258573 {source="Europe PMC"} xref: PMID:11390183 {source="Europe PMC"} xref: PMID:16746572 {source="Europe PMC"} xref: PMID:16771430 {source="Europe PMC"} xref: PMID:19339706 {source="Europe PMC"} xref: PMID:19710160 {source="Europe PMC"} xref: PMID:19717743 {source="Europe PMC"} xref: PMID:20357932 {source="Europe PMC"} xref: PMID:22168240 {source="Europe PMC"} xref: PMID:23997325 {source="Europe PMC"} xref: PMID:262184 {source="Europe PMC"} xref: PMID:27694009 {source="Europe PMC"} xref: PMID:5158483 {source="Europe PMC"} xref: PMID:9043639 {source="Europe PMC"} xref: PMID:9920007 {source="Europe PMC"} xref: Reaxys:93070 {source="Reaxys"} xref: Wikipedia:Beta-Tocopherol is_a: CHEBI:27013 ! tocopherol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H48O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WGVKWNUPNGFDFJ-DQCZWYHMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "416.67952" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "416.36543" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1" xsd:string [Term] id: CHEBI:47772 name: delta-tocopherol namespace: chebi_ontology alt_id: CHEBI:23607 alt_id: CHEBI:35080 def: "A tocopherol in which the chroman-6-ol core is substituted by a methyl group at position 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils." [] subset: 3_STAR synonym: "(+)-delta-tocopherol" RELATED [ChemIDplus] synonym: "(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol" RELATED [IUPAC] synonym: "(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol" RELATED [ChEBI] synonym: "(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol" RELATED [ChEBI] synonym: "(2R)-3,4-dihydro-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus] synonym: "(2R,4'R,8'R)-delta-tocopherol" RELATED [ChEBI] synonym: "(R,R,R)-delta-tocopherol" RELATED [ChEBI] synonym: "8-methyltocol" RELATED [ChEBI] synonym: "delta-Tocopherol" EXACT [KEGG_COMPOUND] synonym: "delta-tocopherol" EXACT [] synonym: "delta-tocopherol" EXACT [UniProt] synonym: "E309" RELATED [ChEBI] synonym: "RRR-delta-tocopherol" RELATED [ChEBI] synonym: "δ-tocopherol" RELATED [] xref: AGR:IND23287363 {source="Europe PMC"} xref: AGR:IND43789460 {source="Europe PMC"} xref: AGR:IND604778332 {source="Europe PMC"} xref: Beilstein:92691 {source="Beilstein"} xref: CAS:119-13-1 {source="NIST Chemistry WebBook"} xref: CAS:119-13-1 {source="ChemIDplus"} xref: Chemspider:83144 xref: FooDB:FDB002432 xref: HMDB:HMDB0002902 xref: KEGG:C14151 xref: KNApSAcK:C00007363 xref: LIPID_MAPS_instance:LMPR02020066 {source="LIPID MAPS"} xref: MetaCyc:DELTA-TOCOPHEROL xref: Patent:US2006112450 xref: PMID:10385606 {source="Europe PMC"} xref: PMID:10419182 {source="Europe PMC"} xref: PMID:11997390 {source="Europe PMC"} xref: PMID:12600864 {source="Europe PMC"} xref: PMID:12772433 {source="Europe PMC"} xref: PMID:14695946 {source="Europe PMC"} xref: PMID:15544870 {source="Europe PMC"} xref: PMID:15596715 {source="Europe PMC"} xref: PMID:15753140 {source="Europe PMC"} xref: PMID:16384840 {source="Europe PMC"} xref: PMID:16400056 {source="Europe PMC"} xref: PMID:16457832 {source="Europe PMC"} xref: PMID:16614418 {source="Europe PMC"} xref: PMID:16876809 {source="Europe PMC"} xref: PMID:17203774 {source="Europe PMC"} xref: PMID:17927195 {source="Europe PMC"} xref: PMID:18356579 {source="Europe PMC"} xref: PMID:18811917 {source="Europe PMC"} xref: PMID:19443199 {source="Europe PMC"} xref: PMID:19454246 {source="Europe PMC"} xref: PMID:21815166 {source="Europe PMC"} xref: PMID:23636547 {source="Europe PMC"} xref: PMID:28203099 {source="Europe PMC"} xref: PMID:29746786 {source="Europe PMC"} xref: PMID:3630967 {source="Europe PMC"} xref: PMID:8245162 {source="Europe PMC"} xref: PMID:9706379 {source="Europe PMC"} xref: Reaxys:92691 {source="Reaxys"} xref: Wikipedia:Delta-Tocopherol is_a: CHEBI:27013 ! tocopherol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H46O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GZIFEOYASATJEH-VHFRWLAGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "402.65294" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "402.34978" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1" xsd:string [Term] id: CHEBI:47916 name: flavonoid namespace: chebi_ontology alt_id: CHEBI:13638 alt_id: CHEBI:24044 alt_id: CHEBI:5077 def: "Any member of the 'superclass' flavonoids whose skeleton is based on 1-benzopyran with an aryl substituent at position 2. The term was originally restricted to natural products, but is now also used to describe semi-synthetic and fully synthetic compounds." [] subset: 3_STAR synonym: "2-aryl-1-benzopyran" RELATED [ChEBI] synonym: "2-aryl-1-benzopyrans" RELATED [ChEBI] synonym: "Flavonoid" EXACT [KEGG_COMPOUND] synonym: "flavonoids" RELATED [ChEBI] xref: KEGG:C01579 xref: Wikipedia:Flavonoid is_a: CHEBI:72544 ! flavonoids [Term] id: CHEBI:47925 name: 3-coumaric acid namespace: chebi_ontology def: "A monohydroxycinnamic acid in which the hydroxy substituent is located at C-3 of the phenyl ring." [] subset: 3_STAR synonym: "3-(3-hydroxyphenyl)-2-propenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "3-(3-hydroxyphenyl)acrylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "3-(3-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-coumaric acid" EXACT [ChemIDplus] synonym: "3-hydroxycinnamic acid" RELATED [ChemIDplus] synonym: "m-coumaric acid" RELATED [NIST_Chemistry_WebBook] synonym: "m-coumaric, 3-hydroxycinnamic acid" RELATED [] synonym: "m-hydroxycinnamic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:2690254 {source="Beilstein"} xref: CAS:588-30-7 {source="NIST Chemistry WebBook"} xref: CAS:588-30-7 {source="ChemIDplus"} is_a: CHEBI:23401 ! coumaric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KKSDGJDHHZEWEP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.15802" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.04734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=Cc1cccc(O)c1)C(O)=O" xsd:string [Term] id: CHEBI:47964 name: aurone namespace: chebi_ontology def: "A simplest memebr of the class of aurones that is 1-benzofuran-3(2H)-one in which both hydrogens at position 2 are substituted by a benzylidene group (the Z-isomer)." [] subset: 3_STAR synonym: "(2Z)-2-benzylidene-1-benzofuran-3(2H)-one" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Aurone is_a: CHEBI:47916 ! flavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O2/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H/b14-10-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OMUOMODZGKSORV-UVTDQMKNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "222.23870" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.06808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1c2ccccc2O\\C1=C/c1ccccc1" xsd:string [Term] id: CHEBI:48039 name: dihydroflavonols namespace: chebi_ontology alt_id: CHEBI:24035 alt_id: CHEBI:48037 def: "Any hydroxyflavanone in which a hydroxy group is present at position 3 of the heterocyclic ring." [] subset: 3_STAR synonym: "2,3-dihydroflavonols" RELATED [ChEBI] synonym: "3-hydroxyflavanone" RELATED [ChEBI] synonym: "a dihydroflavonol" RELATED [UniProt] synonym: "Dihydroflavonol" RELATED [KEGG_COMPOUND] xref: KEGG:C15570 is_a: CHEBI:47916 ! flavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15HO3R11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "229.16660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "228.99257" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1([*])C(=O)c2c([*])c([*])c([*])c([*])c2OC1([*])c1c([*])c([*])c([*])c([*])c1[*]" xsd:string [Term] id: CHEBI:4806 name: (-)-epigallocatechin 3-gallate namespace: chebi_ontology def: "A gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (-)-epigallocatechin." [] subset: 3_STAR synonym: "(-)-epigallocatechin 3-O-gallate" RELATED [ChEBI] synonym: "(-)-epigallocatechin gallate" RELATED [ChemIDplus] synonym: "(-)-epigallocatechin-3-O-gallate" RELATED [ChemIDplus] synonym: "(-)-epigallocatechol gallate" RELATED [ChemIDplus] synonym: "(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate" EXACT IUPAC_NAME [IUPAC] synonym: "(−)-epigallocatechin 3-gallate" RELATED [] synonym: "3-O-galloyl-(-)-epigallocatechin" RELATED [ChEBI] synonym: "[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate" RELATED [ChEBI] synonym: "EGCG" RELATED [ChemIDplus] synonym: "epigallocatechin 3-gallate" RELATED [KEGG_COMPOUND] synonym: "epigallocatechin 3-O-gallate" RELATED [ChEBI] synonym: "epigallocatechin gallate" RELATED [ChemIDplus] synonym: "L-epigallocatechin gallate" RELATED [ChemIDplus] synonym: "NVP-XAA 723" RELATED [ChemIDplus] xref: Beilstein:3658838 {source="Beilstein"} xref: CAS:989-51-5 {source="KEGG COMPOUND"} xref: CAS:989-51-5 {source="ChemIDplus"} xref: Chemspider:58575 xref: HMDB:HMDB0003153 xref: KEGG:C09731 xref: KNApSAcK:C00000958 xref: LINCS:LSM-5661 xref: LIPID_MAPS_instance:LMPK12030005 {source="LIPID MAPS"} xref: Patent:CN102600212 xref: Patent:CN102763743 xref: Patent:US2012309821 xref: PDBeChem:KDH xref: PMID:12053219 {source="Europe PMC"} xref: PMID:12918062 {source="Europe PMC"} xref: PMID:14521154 {source="Europe PMC"} xref: PMID:14633667 {source="Europe PMC"} xref: PMID:15024383 {source="Europe PMC"} xref: PMID:15950188 {source="Europe PMC"} xref: PMID:17157668 {source="Europe PMC"} xref: PMID:18665171 {source="Europe PMC"} xref: PMID:18716169 {source="Europe PMC"} xref: PMID:19085685 {source="Europe PMC"} xref: PMID:19113837 {source="Europe PMC"} xref: PMID:19539611 {source="Europe PMC"} xref: PMID:19542563 {source="Europe PMC"} xref: PMID:19784588 {source="Europe PMC"} xref: PMID:19928918 {source="Europe PMC"} xref: PMID:20565072 {source="Europe PMC"} xref: PMID:21080642 {source="Europe PMC"} xref: PMID:21434603 {source="Europe PMC"} xref: PMID:21750208 {source="Europe PMC"} xref: PMID:22300765 {source="Europe PMC"} xref: PMID:22876177 {source="Europe PMC"} xref: PMID:23834676 {source="Europe PMC"} xref: PMID:31503486 {source="Europe PMC"} xref: PMID:31767902 {source="Europe PMC"} xref: PMID:32635637 {source="Europe PMC"} xref: PMID:33268646 {source="Europe PMC"} xref: PMID:33604623 {source="Europe PMC"} xref: PMID:34553787 {source="Europe PMC"} xref: Reaxys:67944 {source="Reaxys"} xref: Wikipedia:Epigallocatechin_gallate is_a: CHEBI:23053 ! catechin is_a: CHEBI:26195 ! polyphenol is_a: CHEBI:51149 ! xanthones property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H18O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WMBWREPUVVBILR-WIYYLYMNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "458.375" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "458.08491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1" xsd:string [Term] id: CHEBI:4853 name: esculin namespace: chebi_ontology def: "A hydroxycoumarin that is the 6-O-beta-D-glucoside of esculetin." [] subset: 3_STAR synonym: "6,7-Dihydroxycoumarin 6-glucoside" RELATED [HMDB] synonym: "6,7-Dihydroxycoumarin-6-O-glucoside" RELATED [ChemIDplus] synonym: "6-(beta-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one" RELATED [ChemIDplus] synonym: "6-(beta-D-Glucopyranosyloxy)-7-hydroxy-cumarin" RELATED [ChemIDplus] synonym: "7-hydroxy-2-oxo-2H-chromen-6-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "7-Hydroxy-6-glucosyloxy-2H-chromene" RELATED [ChemIDplus] synonym: "Aesculin" RELATED [ChemIDplus] synonym: "esculetin 6-beta-D-glucoside" RELATED [ChEBI] synonym: "Esculetin 6-O-glucoside" RELATED [HMDB] synonym: "Esculin" EXACT [KEGG_COMPOUND] synonym: "esculin" RELATED [] synonym: "Esculoside" RELATED [KEGG_COMPOUND] xref: CAS:531-75-9 {source="KEGG COMPOUND"} xref: CAS:531-75-9 {source="ChemIDplus"} xref: HMDB:HMDB0030820 xref: KEGG:C09264 xref: KNApSAcK:C00002472 xref: MetaCyc:14461 xref: PMID:22564167 {source="Europe PMC"} xref: PMID:23497098 {source="Europe PMC"} xref: PMID:23499166 {source="Europe PMC"} xref: Reaxys:95387 {source="Reaxys"} xref: Wikipedia:Aesculin is_a: CHEBI:26004 ! phenylpropanoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H16O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XHCADAYNFIFUHF-TVKJYDDYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "340.28210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "340.07943" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:48607 name: lithium chloride namespace: chebi_ontology def: "A metal chloride salt with a Li(+) counterion." [] subset: 3_STAR synonym: "chlorure de lithium" RELATED [NIST_Chemistry_WebBook] synonym: "cloruro de litio" RELATED [ChEBI] synonym: "LiCl" RELATED [IUPAC] synonym: "lithii chloridum" RELATED [ChEBI] synonym: "lithium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "Lithiumchlorid" RELATED [ChEBI] xref: CAS:7447-41-8 {source="NIST Chemistry WebBook"} xref: CAS:7447-41-8 {source="ChemIDplus"} xref: PMID:21301855 {source="Europe PMC"} xref: PMID:24398558 {source="Europe PMC"} is_a: CHEBI:36093 ! inorganic chloride property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClLi" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClH.Li/h1H;/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KWGKDLIKAYFUFQ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "42.39370" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "41.98486" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Li+].[Cl-]" xsd:string [Term] id: CHEBI:48775 name: cadmium(2+) namespace: chebi_ontology alt_id: CHEBI:3290 alt_id: CHEBI:48773 subset: 3_STAR synonym: "CADMIUM ION" RELATED [PDBeChem] synonym: "cadmium(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "cadmium(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "cadmium(II) cation" EXACT IUPAC_NAME [IUPAC] synonym: "cadmium, ion (Cd2+)" RELATED [ChemIDplus] synonym: "Cd(2+)" RELATED [IUPAC] synonym: "Cd(2+)" RELATED [UniProt] synonym: "Cd2+" RELATED [KEGG_COMPOUND] xref: CAS:22537-48-0 {source="ChemIDplus"} xref: Gmelin:6851 {source="Gmelin"} xref: KEGG:C01413 xref: PDBeChem:CD is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cd" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cd/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WLZRMCYVCSSEQC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "112.41100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "113.90227" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cd++]" xsd:string [Term] id: CHEBI:48828 name: cobalt(2+) namespace: chebi_ontology alt_id: CHEBI:23337 alt_id: CHEBI:48827 subset: 3_STAR synonym: "Co(2+)" RELATED [UniProt] synonym: "Co(II)" RELATED [KEGG_COMPOUND] synonym: "Co2+" RELATED [ChEBI] synonym: "Co2+" RELATED [KEGG_COMPOUND] synonym: "COBALT (II) ION" RELATED [PDBeChem] synonym: "Cobalt(2+)" EXACT [KEGG_COMPOUND] synonym: "cobalt(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "cobalt(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "cobalt(2+) ion" RELATED [ChEBI] synonym: "cobalt(II) cation" EXACT IUPAC_NAME [IUPAC] synonym: "cobalt(II) cation" RELATED [ChEBI] synonym: "cobaltous ion" RELATED [ChEBI] xref: CAS:22541-53-3 {source="ChemIDplus"} xref: CAS:22541-53-3 {source="KEGG COMPOUND"} xref: Gmelin:6853 {source="Gmelin"} xref: KEGG:C00175 xref: PDBeChem:CO is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Co" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Co/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XLJKHNWPARRRJB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.93320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "58.93210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Co++]" xsd:string [Term] id: CHEBI:49105 name: thiamine hydrochloride namespace: chebi_ontology def: "A hydrochloride obtained by combining thiamine chloride with one molar equivalent of hydrochloric acid." [] subset: 3_STAR synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride" EXACT IUPAC_NAME [IUPAC] synonym: "3-[(4-azaniumyl-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium dichloride" EXACT IUPAC_NAME [IUPAC] synonym: "thiamin dichloride" RELATED [ChemIDplus] synonym: "thiamin hydrochloride" RELATED [ChemIDplus] synonym: "thiamine chloride hydrochloride" RELATED [ChemIDplus] synonym: "thiamine dichloride" RELATED [ChemIDplus] synonym: "thiamine HCl" RELATED [ChemIDplus] synonym: "thiamine(2+) dichloride" RELATED [ChemIDplus] synonym: "thiaminium chloride hydrochloride" RELATED [ChemIDplus] synonym: "vitamin B1 hydrochloride" RELATED [ChemIDplus] xref: AGR:IND605711145 {source="Europe PMC"} xref: AGR:IND606057536 {source="Europe PMC"} xref: Beilstein:3642937 {source="Beilstein"} xref: Beilstein:3851771 {source="Beilstein"} xref: CAS:67-03-8 {source="ChemIDplus"} xref: Chemspider:5967 xref: DrugBank:DBSALT000205 xref: FooDB:FDB008416 xref: Gmelin:31154 {source="Gmelin"} xref: Gmelin:691133 {source="Gmelin"} xref: KEGG:D02094 xref: PMID:11548854 {source="Europe PMC"} xref: PMID:12224421 {source="Europe PMC"} xref: PMID:21212548 {source="Europe PMC"} xref: PMID:22305197 {source="Europe PMC"} xref: PMID:24399744 {source="Europe PMC"} xref: PMID:25977858 {source="Europe PMC"} xref: PMID:26616989 {source="Europe PMC"} xref: PMID:27163892 {source="Europe PMC"} xref: PMID:28763984 {source="Europe PMC"} xref: PMID:28784494 {source="Europe PMC"} xref: PMID:30131156 {source="Europe PMC"} xref: PMID:31270735 {source="Europe PMC"} xref: PMID:31664290 {source="Europe PMC"} xref: PMID:32009117 {source="Europe PMC"} xref: PMID:32562525 {source="Europe PMC"} xref: PMID:32824791 {source="Europe PMC"} xref: Reaxys:17124533 {source="Reaxys"} is_a: CHEBI:26948 ! vitamin B1 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H17N4OS.HCl.Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H18Cl2N4OS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DPJRMOMPQZCRJU-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "337.270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "336.05784" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([N+]=1C(=C(SC1)CCO)C)C=2C(=NC(C)=NC2)N.[Cl-].Cl" xsd:string [Term] id: CHEBI:4917 name: eugenol namespace: chebi_ontology def: "A phenylpropanoid formally derived from guaiacol with an allyl chain substituted para to the hydroxy group. It is a major component of clove essential oil, and exhibits antibacterial, analgesic and antioxidant properties. It has been widely used in dentistry to treat toothache and pulpitis." [] subset: 3_STAR synonym: "1,3,4-Eugenol" RELATED [NIST_Chemistry_WebBook] synonym: "1-allyl-3-methoxy-4-hydroxybenzene" RELATED [ChEBI] synonym: "1-allyl-4-hydroxy-3-methoxybenzene" RELATED [ChEBI] synonym: "1-Hydroxy-2-methoxy-4-allylbenzene" RELATED [ChemIDplus] synonym: "1-Hydroxy-2-methoxy-4-prop-2-enylbenzene" RELATED [ChemIDplus] synonym: "1-Hydroxy-2-methoxy-4-propenylbenzene" RELATED [ChemIDplus] synonym: "2-Hydroxy-5-allylanisole" RELATED [NIST_Chemistry_WebBook] synonym: "2-Methoxy-1-hydroxy-4-allylbenzene" RELATED [ChemIDplus] synonym: "2-Methoxy-4-(2-propen-1-yl)phenol" RELATED [ChemIDplus] synonym: "2-methoxy-4-(2-propen-1-yl)phenol" RELATED [ChEBI] synonym: "2-Methoxy-4-(2-propenyl)phenol" RELATED [HMDB] synonym: "2-methoxy-4-(prop-2-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC] synonym: "2-Methoxy-4-allylphenol" RELATED [ChemIDplus] synonym: "2-methoxy-4-prop-2-enyl-phenol" RELATED [PDBeChem] synonym: "2-Methoxy-4-prop-2-enylphenol" RELATED [ChemIDplus] synonym: "4-Allyl-1-hydroxy-2-methoxybenzene" RELATED [ChemIDplus] synonym: "4-Allyl-2-methoxyphenol" RELATED [HMDB] synonym: "4-allyl-2-methoxyphenol" RELATED [IUPAC] synonym: "4-Allylcatechol-2-methyl ether" RELATED [NIST_Chemistry_WebBook] synonym: "4-Allylguaiacol" RELATED [ChemIDplus] synonym: "4-Hydroxy-3-methoxy-1-allylbenzene" RELATED [ChemIDplus] synonym: "Allylguaiacol" RELATED [ChemIDplus] synonym: "Caryophyllic acid" RELATED [ChemIDplus] synonym: "Eugenic acid" RELATED [ChemIDplus] synonym: "Eugenol" EXACT [KEGG_COMPOUND] synonym: "eugenol" EXACT [UniProt] synonym: "p-Allylguaiacol" RELATED [ChemIDplus] synonym: "p-Eugenol" RELATED [ChemIDplus] xref: Beilstein:1366759 {source="Beilstein"} xref: BPDB:2008 xref: CAS:97-53-0 {source="ChemIDplus"} xref: CAS:97-53-0 {source="NIST Chemistry WebBook"} xref: Chemspider:13876103 xref: Drug_Central:4648 {source="DrugCentral"} xref: FooDB:FDB012171 xref: HMDB:HMDB0005809 xref: KEGG:C10453 xref: KEGG:D04117 xref: KNApSAcK:C00000619 xref: LINCS:LSM-2720 xref: MetaCyc:CPD-6481 xref: PDBeChem:EOL xref: PMID:11033063 {source="Europe PMC"} xref: PMID:11806158 {source="Europe PMC"} xref: PMID:14745850 {source="Europe PMC"} xref: PMID:15574415 {source="Europe PMC"} xref: PMID:18218839 {source="Europe PMC"} xref: PMID:20809147 {source="Europe PMC"} xref: PMID:22075131 {source="Europe PMC"} xref: PMID:22923067 {source="Europe PMC"} xref: PMID:23181601 {source="Europe PMC"} xref: PMID:23261812 {source="Europe PMC"} xref: PMID:23264268 {source="Europe PMC"} xref: PMID:2329164 {source="Europe PMC"} xref: PMID:23313798 {source="Europe PMC"} xref: PMID:23325490 {source="Europe PMC"} xref: PMID:23422484 {source="Europe PMC"} xref: PMID:23422489 {source="Europe PMC"} xref: PMID:23444040 {source="Europe PMC"} xref: PMID:23594212 {source="Europe PMC"} xref: PMID:23666640 {source="Europe PMC"} xref: PMID:23677922 {source="Europe PMC"} xref: PMID:23707945 {source="Europe PMC"} xref: PMID:23768603 {source="Europe PMC"} xref: PMID:23768604 {source="Europe PMC"} xref: PMID:23791894 {source="Europe PMC"} xref: PMID:23837051 {source="Europe PMC"} xref: PMID:23841789 {source="Europe PMC"} xref: PMID:23852671 {source="Europe PMC"} xref: PMID:28044068 {source="Europe PMC"} xref: PMID:29079364 {source="Europe PMC"} xref: PMID:32737935 {source="Europe PMC"} xref: PMID:33291666 {source="Europe PMC"} xref: PMID:33916044 {source="Europe PMC"} xref: PMID:8596779 {source="Europe PMC"} xref: PMID:9084914 {source="Europe PMC"} xref: Reaxys:1366759 {source="Reaxys"} xref: Wikipedia:Eugenol is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RRAFCDWBNXTKKO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.204" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.08373" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC1=CC(CC=C)=CC=C1O" xsd:string [Term] id: CHEBI:4932 name: eupatilin namespace: chebi_ontology alt_id: CHEBI:65882 def: "A trimethoxyflavone that is flavone substituted by hydroxy groups at C-5 and C-7 and methoxy groups at C-6, C-3' and C-4' respectively. Isolated from Citrus reticulata and Salvia tomentosa, it exhibits anti-inflammatory, anti-ulcer and antineoplastic activities." [] subset: 3_STAR synonym: "2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "5,7-dihydroxy-3',4',6-trimethoxyflavone" RELATED [ChEBI] synonym: "Eupatilin" EXACT [KEGG_COMPOUND] synonym: "eupatilin" RELATED [] xref: CAS:22368-21-4 {source="ChemIDplus"} xref: CAS:22368-21-4 {source="KEGG COMPOUND"} xref: KEGG:C10040 xref: KNApSAcK:C00003845 xref: PMID:17404061 {source="Europe PMC"} xref: PMID:19663482 {source="Europe PMC"} xref: PMID:23118554 {source="Europe PMC"} xref: PMID:23292941 {source="Europe PMC"} xref: PMID:856983 {source="Europe PMC"} xref: Reaxys:1354453 {source="Reaxys"} is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H16O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DRRWBCNQOKKKOL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "344.31540" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "344.08960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1OC)-c1cc(=O)c2c(O)c(OC)c(O)cc2o1" xsd:string [Term] id: CHEBI:49414 name: molybdenum(4+) namespace: chebi_ontology alt_id: CHEBI:30509 alt_id: CHEBI:49409 subset: 3_STAR synonym: "Mo(4+)" RELATED [IUPAC] synonym: "molybdenum(4+)" EXACT IUPAC_NAME [IUPAC] synonym: "molybdenum(4+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "molybdenum(IV) cation" EXACT IUPAC_NAME [IUPAC] synonym: "MOLYBDENUM(IV) ION" RELATED [PDBeChem] synonym: "Molybdenum, ion (Mo4+)" RELATED [ChemIDplus] xref: CAS:21175-08-6 {source="ChemIDplus"} xref: Gmelin:54125 {source="Gmelin"} xref: PDBeChem:4MO is_a: CDNO:0000028 ! dietary molybdenum property_value: http://purl.obolibrary.org/obo/chebi/charge "+4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Mo" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Mo/q+4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZIKKVZAYJJZBGE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "95.94000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "97.90321" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Mo+4]" xsd:string [Term] id: CHEBI:49446 name: molybdenum(6+) namespace: chebi_ontology alt_id: CHEBI:30510 alt_id: CHEBI:49445 subset: 3_STAR synonym: "Mo(6+)" RELATED [UniProt] synonym: "Mo(6+)" RELATED [IUPAC] synonym: "molybdenum(6+)" EXACT [IUPAC] synonym: "molybdenum(6+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "molybdenum(VI) cation" EXACT IUPAC_NAME [IUPAC] synonym: "MOLYBDENUM(VI) ION" RELATED [PDBeChem] synonym: "Molybdenum, ion (Mo(6+))" RELATED [ChemIDplus] xref: CAS:16065-87-5 {source="ChemIDplus"} xref: Gmelin:8440 {source="Gmelin"} xref: PDBeChem:6MO is_a: CDNO:0000028 ! dietary molybdenum property_value: http://purl.obolibrary.org/obo/chebi/charge "+6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Mo" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Mo/q+6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HCNGUXXTNNIKCQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "95.94000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "97.90211" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Mo+6]" xsd:string [Term] id: CHEBI:49470 name: aluminium(3+) namespace: chebi_ontology alt_id: CHEBI:29106 alt_id: CHEBI:49469 def: "An aluminium cation that has a charge of +3." [] subset: 3_STAR synonym: "Al(3+)" RELATED [IUPAC] synonym: "aluminium ion" RELATED [ChEBI] synonym: "aluminium(3+)" EXACT IUPAC_NAME [IUPAC] synonym: "aluminium(3+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "aluminium(III) cation" EXACT IUPAC_NAME [IUPAC] synonym: "ALUMINUM ION" RELATED [PDBeChem] xref: Gmelin:15989 {source="Gmelin"} xref: PDBeChem:AL is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Al" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Al/q+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "REDXJYDRNCIFBQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "26.98154" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "26.97989" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Al+3]" xsd:string [Term] id: CHEBI:49547 name: caesium(1+) namespace: chebi_ontology alt_id: CHEBI:33126 alt_id: CHEBI:49546 subset: 3_STAR synonym: "caesium" RELATED [IUPAC] synonym: "caesium(1+)" EXACT IUPAC_NAME [IUPAC] synonym: "cesium cation" RELATED [NIST_Chemistry_WebBook] synonym: "CESIUM ION" RELATED [PDBeChem] synonym: "cesium(1+)" RELATED [ChEBI] synonym: "Cs(+)" RELATED [UniProt] synonym: "Cs(+)" RELATED [IUPAC] xref: CAS:18459-37-5 {source="NIST Chemistry WebBook"} xref: CAS:18459-37-5 {source="ChemIDplus"} xref: Gmelin:15188 {source="Gmelin"} xref: PDBeChem:CS is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cs" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cs/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NCMHKCKGHRPLCM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "132.90545" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.90490" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cs+]" xsd:string [Term] id: CHEBI:49713 name: lithium(1+) namespace: chebi_ontology alt_id: CHEBI:30143 alt_id: CHEBI:49711 subset: 3_STAR synonym: "Li(+)" RELATED [UniProt] synonym: "Li(+)" RELATED [IUPAC] synonym: "lithium cation" RELATED [NIST_Chemistry_WebBook] synonym: "LITHIUM ION" RELATED [PDBeChem] synonym: "lithium(1+)" EXACT IUPAC_NAME [IUPAC] synonym: "lithium(1+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "lithium(I) cation" EXACT IUPAC_NAME [IUPAC] synonym: "lithium, ion" RELATED [NIST_Chemistry_WebBook] synonym: "Lithium, ion (Li1+)" RELATED [ChemIDplus] xref: CAS:17341-24-1 {source="NIST Chemistry WebBook"} xref: CAS:17341-24-1 {source="ChemIDplus"} xref: DrugBank:DB01356 xref: Gmelin:15205 {source="Gmelin"} xref: PDBeChem:LI is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Li" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Li/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HBBGRARXTFLTSG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "6.94100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "7.01545" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Li+]" xsd:string [Term] id: CHEBI:49786 name: nickel(2+) namespace: chebi_ontology alt_id: CHEBI:25517 alt_id: CHEBI:49785 def: "A nickel cation in which the nickel carries a double positive charge." [] subset: 3_STAR synonym: "Ni(2+)" RELATED [IUPAC] synonym: "Ni(2+)" RELATED [UniProt] synonym: "Ni2+" RELATED [KEGG_COMPOUND] synonym: "NICKEL (II) ION" RELATED [PDBeChem] synonym: "nickel(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "nickel(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "nickel(II) cation" EXACT IUPAC_NAME [IUPAC] synonym: "Nickel, ion (Ni2+)" RELATED [ChemIDplus] synonym: "nickelous ion" RELATED [ChEBI] xref: CAS:14701-22-5 {source="ChemIDplus"} xref: Gmelin:6859 {source="Gmelin"} xref: PDBeChem:NI xref: PMID:20456924 {source="Europe PMC"} is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Ni" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ni/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VEQPNABPJHWNSG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.69340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "57.93424" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ni++]" xsd:string [Term] id: CHEBI:49807 name: lead(2+) namespace: chebi_ontology alt_id: CHEBI:30179 alt_id: CHEBI:49804 subset: 3_STAR synonym: "lead (II) ion" RELATED [PDBeChem] synonym: "lead dication" RELATED [ChEBI] synonym: "lead ion (Pb2+)" RELATED [HMDB] synonym: "lead ion(2+)" RELATED [ChEBI] synonym: "lead(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "lead(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "lead(II) cation" EXACT IUPAC_NAME [IUPAC] synonym: "lead(II) ion" RELATED [ChEBI] synonym: "Lead, ion (Pb2+)" RELATED [ChemIDplus] synonym: "Pb" RELATED [KEGG_COMPOUND] synonym: "Pb(2+)" RELATED [UniProt] synonym: "Pb(2+)" RELATED [IUPAC] synonym: "Pb2+" RELATED [KEGG_COMPOUND] synonym: "plumbous ion" RELATED [ChEBI] xref: CAS:14280-50-3 {source="ChemIDplus"} xref: Gmelin:6861 {source="Gmelin"} xref: HMDB:HMDB0004628 xref: KEGG:C06696 xref: PDBeChem:PB is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Pb" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Pb/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RVPVRDXYQKGNMQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "207.200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "207.97556" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Pb++]" xsd:string [Term] id: CHEBI:49847 name: rubidium(1+) namespace: chebi_ontology alt_id: CHEBI:33495 alt_id: CHEBI:49846 subset: 3_STAR synonym: "Rb(+)" RELATED [UniProt] synonym: "Rb(+)" RELATED [IUPAC] synonym: "Rb+" RELATED [KEGG_COMPOUND] synonym: "rubidium cation" EXACT IUPAC_NAME [IUPAC] synonym: "RUBIDIUM ION" RELATED [PDBeChem] synonym: "rubidium(1+)" EXACT IUPAC_NAME [IUPAC] synonym: "rubidium(1+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "rubidium(I) cation" EXACT IUPAC_NAME [IUPAC] xref: CAS:22537-38-8 {source="NIST Chemistry WebBook"} xref: CAS:22537-38-8 {source="ChemIDplus"} xref: CAS:22537-38-8 {source="KEGG COMPOUND"} xref: Gmelin:15208 {source="Gmelin"} xref: KEGG:C17061 xref: PDBeChem:RB is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Rb" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Rb/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NCCSSGKUIKYAJD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "85.46780" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "84.91124" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Rb+]" xsd:string [Term] id: CHEBI:49867 name: antimony(3+) namespace: chebi_ontology alt_id: CHEBI:30302 alt_id: CHEBI:49866 subset: 3_STAR synonym: "ANTIMONY (III) ION" RELATED [PDBeChem] synonym: "antimony(3+)" EXACT IUPAC_NAME [IUPAC] synonym: "antimony(3+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "antimony(III) cation" EXACT IUPAC_NAME [IUPAC] synonym: "Antimony, ion (Sb(3+))" RELATED [ChemIDplus] synonym: "Sb(3+)" RELATED [IUPAC] xref: CAS:23713-48-6 {source="ChemIDplus"} xref: Gmelin:40127 {source="Gmelin"} xref: PDBeChem:SB is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Sb" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Sb/q+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FAWGZAFXDJGWBB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "121.76000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.90216" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Sb+3]" xsd:string [Term] id: CHEBI:50128 name: biflavonoid namespace: chebi_ontology def: "A flavonoid oligomer that is obtained by the oxidative coupling of at least two units of aryl-substituted benzopyran rings or its substituted derivatives, resulting in the two ring systems being joined together by a single atom or bond." [] subset: 3_STAR synonym: "biflavonoids" RELATED [ChEBI] synonym: "diflavonoid" RELATED [ChEBI] synonym: "diflavonoids" RELATED [ChEBI] xref: Wikipedia:Biflavonoid is_a: CHEBI:72544 ! flavonoids [Term] id: CHEBI:50202 name: naringenin namespace: chebi_ontology def: "A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 6 and 4'." [] subset: 3_STAR synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:280888 {source="Beilstein"} xref: LINCS:LSM-1927 xref: MetaCyc:Naringenin is_a: CHEBI:24697 ! hydroxyflavanone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FTVWIRXFELQLPI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "272.25278" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "272.06847" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1" xsd:string [Term] id: CHEBI:50205 name: 3,4-dihydroxybenzaldehyde namespace: chebi_ontology subset: 3_STAR synonym: "1,2-dihydroxy-4-formylbenzene" RELATED [NIST_Chemistry_WebBook] synonym: "3,4-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC] synonym: "3,4-dihydroxybenzaldehyde" EXACT [UniProt] synonym: "3,4-dihydroxybenzenecarbonal" RELATED [NIST_Chemistry_WebBook] synonym: "4-formyl-1,2-benzenediol" RELATED [NIST_Chemistry_WebBook] synonym: "4-formyl-1,2-dihydroxybenzene" RELATED [ChemIDplus] synonym: "Protocatechualdehyde" RELATED [KEGG_COMPOUND] synonym: "protocatechualdehyde" RELATED [ChemIDplus] synonym: "protocatechuic aldehyde" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:774381 {source="Beilstein"} xref: CAS:139-85-5 {source="KEGG COMPOUND"} xref: CAS:139-85-5 {source="ChemIDplus"} xref: CAS:139-85-5 {source="NIST Chemistry WebBook"} xref: Drug_Central:4612 {source="DrugCentral"} xref: Gmelin:123001 {source="Gmelin"} xref: KEGG:C16700 xref: KNApSAcK:C00018099 is_a: CHEBI:33570 ! benzenediols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IBGBGRVKPALMCQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.12074" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.03169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:50207 name: sophoraflavanone B namespace: chebi_ontology def: "A trihydroxyflavanone that is (S)-naringenin having a prenyl group at position 8." [] subset: 3_STAR synonym: "(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one" RELATED [IUBMB] synonym: "(-)-(2S)-8-dimethylallylnaringenin" RELATED [IUBMB] synonym: "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-8-dimethylallylnaringenin" RELATED [ChEBI] synonym: "8-Prenylnaringenin" RELATED [KEGG_COMPOUND] synonym: "8-prenylnaringenin" RELATED [ChEBI] synonym: "Flavaprenin" RELATED [KEGG_COMPOUND] synonym: "sophoraflavanone B" EXACT [UniProt] xref: Beilstein:5611472 {source="Beilstein"} xref: KEGG:C18023 xref: LIPID_MAPS_instance:LMPK12140279 {source="LIPID MAPS"} xref: MetaCyc:CPD-9440 xref: PMID:22766195 {source="Europe PMC"} xref: PMID:22933043 {source="Europe PMC"} xref: Reaxys:5611472 {source="Reaxys"} xref: Wikipedia:Sophoraflavanone_B is_a: CHEBI:5070 ! flavanone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H20O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LPEPZZAVFJPLNZ-SFHVURJKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "340.36980" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "340.13107" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1" xsd:string [Term] id: CHEBI:50211 name: retinol namespace: chebi_ontology alt_id: CHEBI:15037 alt_id: CHEBI:26538 def: "A retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraen-1-ol substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified)." [] subset: 3_STAR synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "retinol" EXACT [UniProt] xref: LINCS:LSM-5317 xref: MetaCyc:Retinols is_a: CHEBI:23849 ! diterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H30O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FPIPGXGPPPQFEQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "286.45160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.22967" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CCO" xsd:string [Term] id: CHEBI:50371 name: (R)-rosmarinic acid namespace: chebi_ontology def: "A stereoisomer of rosmarinic acid having (R)-configuration." [] subset: 3_STAR synonym: "(2R)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(2R)-O-caffeoyl-3-(3,4-dihydroxyphenyl)lactic acid" RELATED [ChEBI] synonym: "(R)-rosmarinic acid" RELATED [] synonym: "Rosmarinic acid" RELATED [KEGG_COMPOUND] xref: CAS:20283-92-5 {source="KEGG COMPOUND"} xref: CAS:20283-92-5 {source="ChemIDplus"} xref: HMDB:HMDB0003572 xref: KEGG:C01850 xref: KNApSAcK:C00002770 xref: MetaCyc:CPD-6981 xref: Patent:WO2008032212 xref: Patent:WO2008072941 xref: Patent:WO2010074764 xref: PDBeChem:ROA xref: PMID:21503726 {source="Europe PMC"} xref: PMID:22169194 {source="Europe PMC"} xref: PMID:22306517 {source="Europe PMC"} xref: PMID:22438661 {source="Europe PMC"} xref: PMID:22439433 {source="Europe PMC"} xref: PMID:22506394 {source="Europe PMC"} xref: PMID:22706150 {source="Europe PMC"} xref: PMID:22718679 {source="Europe PMC"} xref: PMID:23016274 {source="Europe PMC"} xref: PMID:23092164 {source="Europe PMC"} xref: PMID:23116643 {source="Europe PMC"} xref: Reaxys:2227587 {source="Reaxys"} xref: Wikipedia:Rosmarinic_acid is_a: CHEBI:17226 ! rosmarinic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H16O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DOUMFZQKYFQNTF-WUTVXBCWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "360.31480" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "360.08452" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:50394 name: organic potassium salt namespace: chebi_ontology subset: 3_STAR synonym: "organic potassium salts" RELATED [ChEBI] is_a: CDNO:0000019 ! dietary potassium [Term] id: CHEBI:50399 name: 3',4',7-trihydroxyisoflavone namespace: chebi_ontology alt_id: CHEBI:33177 alt_id: CHEBI:34315 def: "A 7-hydroxyisoflavone that is daidzein substituted by a hydroxy group at position 3'." [] subset: 3_STAR synonym: "3',4',7-Trihydroxyisoflavone" EXACT [KEGG_COMPOUND] synonym: "3',4',7-trihydroxyisoflavone" EXACT [ChemIDplus] synonym: "3',4',7-trihydroxyisoflavone" RELATED [] synonym: "3'-hydroxydaidzein" RELATED [ChEBI] synonym: "3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:251800 {source="Beilstein"} xref: CAS:485-63-2 {source="ChemIDplus"} xref: CAS:485-63-2 {source="KEGG COMPOUND"} xref: HMDB:HMDB0041655 xref: KEGG:C14313 xref: KNApSAcK:C00009384 xref: LIPID_MAPS_instance:LMPK12050055 {source="LIPID MAPS"} xref: PDBeChem:47X xref: PMID:19577190 {source="Europe PMC"} xref: PMID:20185308 {source="Europe PMC"} xref: PMID:21378167 {source="Europe PMC"} xref: PMID:22497114 {source="Europe PMC"} xref: PMID:23265084 {source="Europe PMC"} xref: PMID:26322379 {source="Europe PMC"} xref: Reaxys:251800 {source="Reaxys"} is_a: CHEBI:38755 ! hydroxyisoflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DDKGKOOLFLYZDL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "270.240" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "270.05282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1=CC=C2C(OC=C(C2=O)C2=CC=C(O)C(O)=C2)=C1" xsd:string [Term] id: CHEBI:5054 name: Fibrin namespace: chebi_ontology comment: Further classification will be integrated for this class subset: 2_STAR synonym: "Fibrin" EXACT [KEGG_COMPOUND] xref: CAS:9001-31-4 {source="KEGG COMPOUND"} xref: KEGG:C00290 is_a: CHEBI:36080 ! protein property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11N3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11N3O2/c1-7-5(10)3-8-4(9)2-6/h2-3,6H2,1H3,(H,7,10)(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BWGVNKXGVNDBDI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "145.160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.08513" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC(=O)CNC(=O)CN" xsd:string [Term] id: CHEBI:50699 name: oligosaccharide namespace: chebi_ontology alt_id: CHEBI:25679 alt_id: CHEBI:35319 alt_id: CHEBI:7758 def: "A compound in which monosaccharide units are joined by glycosidic linkages. The term is commonly used to refer to a defined structure as opposed to a polymer of unspecified length or a homologous mixture. When the linkages are of other types the compounds are regarded as oligosaccharide analogues." [] subset: 3_STAR synonym: "O-glycosylglycoside" RELATED [ChEBI] synonym: "O-glycosylglycosides" RELATED [ChEBI] synonym: "oligosacarido" RELATED [ChEBI] synonym: "oligosacaridos" RELATED [IUPAC] synonym: "Oligosaccharide" EXACT [KEGG_COMPOUND] synonym: "oligosaccharides" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C00930 is_a: CHEBI:16646 ! carbohydrate [Term] id: CHEBI:5070 name: flavanone namespace: chebi_ontology def: "The simplest member of the class of flavanones that consists of flavan bearing an oxo substituent at position 4." [] subset: 3_STAR synonym: "2,3-dihydro-2-phenyl-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "2,3-Dihydroflavone" RELATED [KEGG_COMPOUND] synonym: "2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "2-phenyl-4-chromanone" RELATED [NIST_Chemistry_WebBook] synonym: "2-phenylchroman-4-one" RELATED [ChEBI] synonym: "Flavanone" EXACT [KEGG_COMPOUND] synonym: "flavanone" EXACT [UniProt] xref: Beilstein:183227 {source="Beilstein"} xref: Beilstein:85290 {source="Beilstein"} xref: CAS:487-26-3 {source="KEGG COMPOUND"} xref: CAS:487-26-3 {source="ChemIDplus"} xref: CAS:487-26-3 {source="NIST Chemistry WebBook"} xref: KEGG:C00766 xref: LINCS:LSM-1283 xref: MetaCyc:FLAVANONES xref: Reaxys:85290 {source="Reaxys"} is_a: CHEBI:38672 ! flavans property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZONYXWQDUYMKFB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "224.25458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "224.08373" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1CC(Oc2ccccc12)c1ccccc1" xsd:string [Term] id: CHEBI:50753 name: isoflavonoid namespace: chebi_ontology def: "Any 1-benzopyran with an aryl substituent at position 3. The term was originally restricted to natural products, but is now also used to describe semi-synthetic and fully synthetic compounds." [] subset: 3_STAR synonym: "3-aryl-1-benzopyran" RELATED [ChEBI] synonym: "3-aryl-1-benzopyrans" RELATED [ChEBI] synonym: "isoflavonoids" RELATED [ChEBI] xref: MetaCyc:Isoflavonoids xref: Wikipedia:Isoflavonoid is_a: CHEBI:72544 ! flavonoids [Term] id: CHEBI:5087 name: Flavoxanthin namespace: chebi_ontology subset: 2_STAR synonym: "Flavoxanthin" EXACT [KEGG_COMPOUND] synonym: "Flavoxanthin" RELATED [] xref: CAS:512-29-8 {source="KEGG COMPOUND"} xref: KEGG:C08594 xref: KNApSAcK:C00003772 is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JRHJXXLCNATYLS-NGZWBNMCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "584.872" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "584.42295" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(\\C)[C@@H]1O[C@]2(C)C[C@@H](O)CC(C)(C)C2=C1" xsd:string [Term] id: CHEBI:50985 name: sodium borohydride namespace: chebi_ontology subset: 3_STAR synonym: "borohydrure de sodium" RELATED [ChemIDplus] synonym: "NaBH4" RELATED [NIST_Chemistry_WebBook] synonym: "sodium tetrahydridoborate" EXACT IUPAC_NAME [IUPAC] synonym: "sodium tetrahydridoborate(1-)" RELATED [ChemIDplus] synonym: "sodium tetrahydroborate" RELATED [NIST_Chemistry_WebBook] synonym: "sodium tetrahydroborate(1-)" RELATED [NIST_Chemistry_WebBook] xref: CAS:16940-66-2 {source="ChemIDplus"} xref: CAS:16940-66-2 {source="NIST Chemistry WebBook"} xref: Gmelin:23167 {source="Gmelin"} is_a: CHEBI:38702 ! inorganic sodium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "BH4Na" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/BH4.Na/h1H4;/q-1;+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YOQDYZUWIQVZSF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "37.83300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "38.03037" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[H][B-]([H])([H])[H]" xsd:string [Term] id: CHEBI:51031 name: organic calcium salt namespace: chebi_ontology subset: 3_STAR synonym: "organic calcium salts" RELATED [ChEBI] is_a: CDNO:0000015 ! dietary calcium [Term] id: CHEBI:51084 name: inorganic nitrate salt namespace: chebi_ontology subset: 3_STAR synonym: "inorganic nitrate salts" RELATED [ChEBI] synonym: "inorganic nitrates" RELATED [ChEBI] is_a: CHEBI:24866 ! salt [Term] id: CHEBI:51149 name: xanthones namespace: chebi_ontology def: "Any member of the class of xanthenes based on a xanthone skeleton." [] subset: 3_STAR is_a: CHEBI:72544 ! flavonoids [Term] id: CHEBI:5180 name: Fucofuroeckol B namespace: chebi_ontology subset: 2_STAR synonym: "Fucofuroeckol B" EXACT [KEGG_COMPOUND] synonym: "Fucofuroeckol B" RELATED [] xref: KEGG:C10226 xref: KNApSAcK:C00002922 is_a: CHEBI:26848 ! tannin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H14O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H14O11/c25-8-1-9(26)3-11(2-8)32-21-13(29)6-14(30)22-24(21)35-23-17(34-22)7-16-19(20(23)31)18-12(28)4-10(27)5-15(18)33-16/h1-7,25-31H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RGNBIKVVGUORSW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "478.362" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "478.05361" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc5oc6cc(O)cc(O)c6c5c(O)c4Oc23)c1" xsd:string [Term] id: CHEBI:5186 name: fucoxanthin namespace: chebi_ontology alt_id: CHEBI:67925 def: "An epoxycarotenol that is found in brown seaweed and which exhibits anti-cancer, anti-diabetic, anti-oxidative and neuroprotective properties." [] subset: 3_STAR synonym: "(3'S,5'R,6'R)-3'-acetoxy-5,6-epoxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one" RELATED [CBN] synonym: "(3S,3'S,5R,5'R,6S,6'R)-3'-(acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-beta,beta-carotene" RELATED [ChemIDplus] synonym: "(3S,5R,6S,3'S,5'R,6'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,6-epoxy-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-3'-yl acetate" EXACT IUPAC_NAME [IUPAC] synonym: "Fucoxanthin" EXACT [KEGG_COMPOUND] synonym: "fucoxanthin" RELATED [] xref: Beilstein:6580822 {source="Beilstein"} xref: CAS:3351-86-8 {source="ChemIDplus"} xref: CAS:3351-86-8 {source="KEGG COMPOUND"} xref: KEGG:C08596 xref: KNApSAcK:C00003773 xref: LIPID_MAPS_instance:LMPR01070300 {source="LIPID MAPS"} xref: PMID:16786166 {source="Europe PMC"} xref: PMID:17436581 {source="Europe PMC"} xref: PMID:18230364 {source="Europe PMC"} xref: PMID:19264501 {source="Europe PMC"} xref: PMID:19797858 {source="Europe PMC"} xref: PMID:27283644 {source="Europe PMC"} xref: PMID:27399729 {source="Europe PMC"} xref: PMID:27430384 {source="Europe PMC"} xref: PMID:27455130 {source="Europe PMC"} xref: PMID:27590588 {source="Europe PMC"} xref: PMID:27785684 {source="Europe PMC"} xref: PMID:27914891 {source="Europe PMC"} xref: PMID:27960297 {source="Europe PMC"} xref: PMID:28070550 {source="Europe PMC"} xref: PMID:28212270 {source="Europe PMC"} xref: PMID:28373414 {source="Europe PMC"} xref: PMID:28382818 {source="Europe PMC"} xref: PMID:28387741 {source="Europe PMC"} xref: PMID:28389351 {source="Europe PMC"} xref: PMID:28429775 {source="Europe PMC"} xref: PMID:28469544 {source="Europe PMC"} xref: PMID:28478680 {source="Europe PMC"} xref: PMID:28642129 {source="Europe PMC"} xref: PMID:28850007 {source="Europe PMC"} xref: PMID:28865626 {source="Europe PMC"} xref: PMID:28928905 {source="Europe PMC"} xref: Reaxys:6580822 {source="Reaxys"} is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C42H58O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SJWWTRQNNRNTPU-XJUZQKKNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "658.90632" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "658.42334" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" xsd:string [Term] id: CHEBI:51867 name: methyl ketone namespace: chebi_ontology def: "A ketone of formula RC(=O)CH3 (R =/= H)." [] subset: 3_STAR synonym: "methyl ketones" RELATED [ChEBI] synonym: "phenolic ketone" RELATED [] is_a: CHEBI:72544 ! flavonoids [Term] id: CHEBI:52221 name: isothiocyanate namespace: chebi_ontology alt_id: CHEBI:183101 alt_id: CHEBI:24927 alt_id: CHEBI:24929 def: "An organosulfur compound with the general formula R-N=C=S." [] subset: 3_STAR synonym: "an isothiocyanate" RELATED [UniProt] synonym: "isothiocyanates" RELATED [ChEBI] xref: MetaCyc:ISOTHIOCYANATES xref: PMID:21783213 {source="SUBMITTER"} xref: Wikipedia:Isothiocyanate is_a: CHEBI:33261 ! organosulfur compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CNSR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.084" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "57.97515" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]N=C=S" xsd:string [Term] id: CHEBI:52476 name: sodium phenolate namespace: chebi_ontology subset: 3_STAR synonym: "Sodium carbolate" RELATED [ChemIDplus] synonym: "Sodium phenate" RELATED [ChemIDplus] synonym: "sodium phenolate" EXACT IUPAC_NAME [IUPAC] synonym: "Sodium phenoxide" RELATED [ChemIDplus] xref: Beilstein:3597300 {source="Beilstein"} xref: CAS:139-02-6 {source="KEGG DRUG"} xref: CAS:139-02-6 {source="ChemIDplus"} xref: KEGG:D05455 is_a: CHEBI:38700 ! organic sodium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5NaO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6O.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NESLWCLHZZISNB-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.09310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.02381" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[O-]c1ccccc1" xsd:string [Term] id: CHEBI:5262 name: galangin namespace: chebi_ontology def: "A 7-hydroxyflavonol with additional hydroxy groups at positions 3 and 5 respectively; a growth inhibitor of breast tumor cells." [] subset: 3_STAR synonym: "3,5,7-trihydroxy-2-phenyl-4H-benzopyran-4-one" RELATED [ChemIDplus] synonym: "3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "3,5,7-Trihydroxyflavone" RELATED [KEGG_COMPOUND] synonym: "3,5,7-triOH-flavone" RELATED [IUPHAR] synonym: "Galangin" EXACT [KEGG_COMPOUND] synonym: "galangin" RELATED [] synonym: "norizalpinin" RELATED [IUPHAR] synonym: "teptochrysin" RELATED [ChEBI] xref: Beilstein:272179 {source="Beilstein"} xref: CAS:548-83-4 {source="KEGG COMPOUND"} xref: CAS:548-83-4 {source="ChemIDplus"} xref: HMDB:HMDB0029521 xref: KEGG:C10044 xref: KNApSAcK:C00004533 xref: LIPID_MAPS_instance:LMPK12111653 {source="LIPID MAPS"} xref: MetaCyc:CPD-13502 xref: Patent:CN101810812 xref: Patent:KR20090124397 xref: PMID:22887049 {source="Europe PMC"} xref: PMID:22908567 {source="Europe PMC"} xref: PMID:22985747 {source="Europe PMC"} xref: PMID:23143152 {source="Europe PMC"} xref: PMID:23363068 {source="Europe PMC"} xref: PMID:28166217 {source="Europe PMC"} xref: Reaxys:272179 {source="Reaxys"} xref: Wikipedia:Galangin is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VCCRNZQBSJXYJD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "270.23690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "270.05282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc(O)c2c(c1)oc(-c1ccccc1)c(O)c2=O" xsd:string [Term] id: CHEBI:5263 name: galangin 3,5,7-trimethyl ether namespace: chebi_ontology def: "A trimethoxyflavone that is the 3,5,7-trimethyl ether derivative of galangin." [] subset: 3_STAR synonym: "3,5,7-trimethoxy-2-phenyl-4H-1-benzopyran-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "3,5,7-trimethoxy-2-phenylchromen-4-one" RELATED [ChemIDplus] synonym: "3,5,7-trimethoxyflavone" RELATED [ChEBI] synonym: "Galangin 3,5,7-trimethyl ether" EXACT [KEGG_COMPOUND] xref: CAS:26964-29-4 {source="ChemIDplus"} xref: CAS:26964-29-4 {source="KEGG COMPOUND"} xref: KEGG:C10045 xref: KNApSAcK:C00001042 xref: LIPID_MAPS_instance:LMPK12111652 {source="LIPID MAPS"} xref: Reaxys:313189 {source="Reaxys"} is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H16O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H16O5/c1-20-12-9-13(21-2)15-14(10-12)23-17(18(22-3)16(15)19)11-7-5-4-6-8-11/h4-10H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CBTHKWVPSIGKMI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "312.31660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "312.09977" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(OC)c2c(c1)oc(-c1ccccc1)c(OC)c2=O" xsd:string [Term] id: CHEBI:5325 name: gentisyl alcohol namespace: chebi_ontology def: "An aromatic primary alcohol that is benzyl alcohol substituted by hydroxy groups at positions 2 and 5." [] subset: 3_STAR synonym: "2,5-dihydroxybenzyl alcohol" RELATED [KEGG_COMPOUND] synonym: "2-(hydroxymethyl)-1,4-benzenediol" RELATED [ChemIDplus] synonym: "2-(hydroxymethyl)benzene-1,4-diol" EXACT IUPAC_NAME [IUPAC] synonym: "3,6-dihydroxybenzyl alcohol" RELATED [ChemIDplus] synonym: "gentisin alcohol" RELATED [ChEBI] synonym: "gentisyl alcohol" EXACT [UniProt] synonym: "salirepol" RELATED [ChEBI] xref: CAS:495-08-9 {source="ChemIDplus"} xref: CAS:495-08-9 {source="KEGG COMPOUND"} xref: KEGG:C10792 xref: KNApSAcK:C00002649 xref: MetaCyc:CPD-16721 xref: PMID:12948827 {source="Europe PMC"} xref: PMID:22297222 {source="Europe PMC"} xref: PMID:27288000 {source="Europe PMC"} xref: PMID:29570271 {source="Europe PMC"} xref: PMID:30680886 {source="Europe PMC"} xref: PMID:31163640 {source="Europe PMC"} xref: PMID:31344395 {source="Europe PMC"} is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H8O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PUZSUVGRVHEUQO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "140.138" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "140.04734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(C=C(C(=CC1)O)CO)O" xsd:string [Term] id: CHEBI:53258 name: sodium citrate namespace: chebi_ontology def: "The trisodium salt of citric acid." [] subset: 3_STAR synonym: "citric acid trisodium salt" RELATED [ChEBI] synonym: "trisodium 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "trisodium citrate" RELATED [ChEBI] xref: Reaxys:3920956 {source="Reaxys"} xref: Wikipedia:Trisodium_citrate is_a: CHEBI:38700 ! organic sodium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5Na3O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8O7.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HRXKRNGNAMMEHJ-UHFFFAOYSA-K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "258.06900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "257.97284" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" xsd:string [Term] id: CHEBI:5326 name: geraldone namespace: chebi_ontology def: "A dihydroxyflavone that is the 5-deoxy-derivative of 4',5,7-trihydroxy-3'-methoxyflavone (chrysoeriol)." [] subset: 3_STAR synonym: "5-Deoxychrysoeriol" RELATED [KEGG_COMPOUND] synonym: "7,4'-dihydroxy-3'-methoxyflavone" RELATED [ChEBI] synonym: "7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one" EXACT IUPAC_NAME [IUPAC] xref: CAS:21583-32-4 {source="KEGG COMPOUND"} xref: KEGG:C10047 xref: KNApSAcK:C00003826 xref: LIPID_MAPS_instance:LMPK12110043 {source="LIPID MAPS"} xref: PMID:15283458 {source="Europe PMC"} xref: PMID:24886138 {source="Europe PMC"} xref: Reaxys:1256759 {source="Reaxys"} is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUMMPAFEQHTYIZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.26350" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "284.06847" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(ccc1O)-c1cc(=O)c2ccc(O)cc2o1" xsd:string [Term] id: CHEBI:5328 name: Geraniin namespace: chebi_ontology subset: 2_STAR synonym: "Geraniin" EXACT [KEGG_COMPOUND] synonym: "Geraniin" RELATED [] xref: CAS:60976-49-0 {source="KEGG COMPOUND"} xref: KEGG:C10230 xref: KNApSAcK:C00002926 is_a: CHEBI:26848 ! tannin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C41H28O27" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JQQBXPCJFAKSPG-SVYIMCMUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "952.646" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "952.08180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]3[C@@H]2OC(=O)C2=CC(=O)[C@]4(O)Oc5c(O)c(O)cc(c5[C@H]2C4(O)O)C(=O)O[C@@H]13" xsd:string [Term] id: CHEBI:53460 name: all-cis-icosa-11,14,17-trienoic acid namespace: chebi_ontology def: "An icosatrienoic acid having three cis- double bonds at positions 11, 14 and 17." [] subset: 3_STAR synonym: "(11Z,14Z,17Z)-Eicosa-11,14,17-trienoic acid" RELATED [KEGG_COMPOUND] synonym: "(11Z,14Z,17Z)-Icosa-11,14,17-trienoic acid" RELATED [KEGG_COMPOUND] synonym: "(11Z,14Z,17Z)-icosa-11,14,17-trienoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(Z,Z,Z)-11,14,17-eicosatrienoic acid" RELATED [SUBMITTER] synonym: "11,14,17-Eicosatrienoic acid" RELATED [KEGG_COMPOUND] synonym: "11,14,17-Icosatrienoic acid" RELATED [KEGG_COMPOUND] synonym: "11c,14c,17c-eicosatrienoic acid" RELATED [ChEBI] synonym: "11c,14c,17c-Eicosatriensaeure" RELATED [ChEBI] synonym: "20:3, n-3,6,9 all-cis" RELATED [ChEBI] synonym: "all-cis-11,14,17-eicosatrienoic acid" RELATED [ChEBI] synonym: "all-cis-eicosa-11,14,17-trienoic acid" RELATED [ChEBI] synonym: "all-cis-Eicosa-11,14,17-triensaeure" RELATED [ChEBI] synonym: "C20:3, n-3,6,9 all-cis" RELATED [ChEBI] synonym: "cis,cis,cis-11,14,17-eicosatrienoic acid" RELATED [ChEBI] synonym: "eicosa-11Z,14Z,17Z-trienoic acid" RELATED [ChEBI] synonym: "Eicosatrienoic acid" RELATED [KEGG_COMPOUND] synonym: "eicosatrienoic acid" RELATED [SUBMITTER] synonym: "eicosatrienoic acid" RELATED [] synonym: "ETA" RELATED [KEGG_COMPOUND] synonym: "ETE" RELATED [ChEBI] xref: Beilstein:2458494 {source="Beilstein"} xref: CAS:17046-59-2 {source="ChemIDplus"} xref: CAS:17046-59-2 {source="KEGG COMPOUND"} xref: HMDB:HMDB0060039 xref: KEGG:C16522 xref: LIPID_MAPS_instance:LMFA01030378 {source="LIPID MAPS"} xref: PMID:196185 {source="Europe PMC"} xref: Reaxys:2458494 {source="Reaxys"} is_a: CHEBI:25681 ! omega-3 fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H34O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AHANXAKGNAKFSK-PDBXOOCHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "306.484" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "306.25588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCC(O)=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CC" xsd:string [Term] id: CHEBI:53486 name: all-cis-icosa-8,11,14-trienoic acid namespace: chebi_ontology alt_id: CHEBI:43587 def: "An icosatrienoic acid having three cis double bonds at positions 8, 11 and 14." [] subset: 3_STAR synonym: "(8Z,11Z,14Z)-icosa-8,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(8Z,11Z,14Z)-Icosatrienoic acid" RELATED [KEGG_COMPOUND] synonym: "(Z,Z,Z)-8,11,14-Eicosatrienoic acid" RELATED [KEGG_COMPOUND] synonym: "(Z,Z,Z)-8,11,14-Icosatrienoate" RELATED [KEGG_COMPOUND] synonym: "(Z,Z,Z)-8,11,14-Icosatrienoic acid" RELATED [KEGG_COMPOUND] synonym: "20:3, n-6,9,12 all-cis" RELATED [ChEBI] synonym: "8,11,14-Eicosatrienoic Acid" RELATED [DrugBank] synonym: "8c,11c,14c-eicosatrienoic acid" RELATED [ChEBI] synonym: "8c,11c,14c-Eicosatriensaeure" RELATED [ChEBI] synonym: "8Z,11Z,14Z-eicosatrienoic acid" RELATED [ChEBI] synonym: "all-cis-8,11,14-eicosatrienoic acid" RELATED [ChEBI] synonym: "all-cis-8,11,14-icosatrienoic acid" RELATED [ChEBI] synonym: "all-cis-eicosa-8,11,14-trienoic acid" RELATED [ChEBI] synonym: "all-cis-Eicosa-8,11,14-triensaeure" RELATED [ChEBI] synonym: "C20:3, n-6,9,12 all-cis" RELATED [ChEBI] synonym: "cis,cis,cis-8,11,14-eicosatrienoic acid" RELATED [ChEBI] synonym: "DGLA" RELATED [DrugBank] synonym: "Dihomo-gamma-linolenic acid" RELATED [KEGG_COMPOUND] synonym: "dihomo-gamma-linolenic acid" RELATED [ChEBI] synonym: "eicosa-8Z,11Z,14Z-trienoic acid" RELATED [ChEBI] synonym: "gamma-Homolinolenic acid" RELATED [DrugBank] synonym: "Homo-gamma-linolenic acid" RELATED [SUBMITTER] synonym: "homo-gamma-linolenic acid" RELATED [] synonym: "Homo-gamma-linolensaeure" RELATED [ChEBI] xref: Beilstein:1913514 {source="Beilstein"} xref: CAS:1783-84-2 {source="ChemIDplus"} xref: CAS:1783-84-2 {source="KEGG COMPOUND"} xref: DrugBank:DB00154 xref: HMDB:HMDB0002925 xref: KEGG:C03242 xref: LIPID_MAPS_instance:LMFA01030158 {source="LIPID MAPS"} xref: PDBeChem:LAX xref: PMID:3781468 {source="Europe PMC"} xref: PMID:9668087 {source="Europe PMC"} xref: Reaxys:1913514 {source="Reaxys"} is_a: CHEBI:36009 ! omega-6 fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H34O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HOBAELRKJCKHQD-QNEBEIHSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "306.48280" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "306.25588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(O)=O" xsd:string [Term] id: CHEBI:5396 name: glucoberteroin(1-) namespace: chebi_ontology def: "A thia-alkylglucosinolate that has a 5-(methylsulfanyl)pentyl side chain attached to the sulfonated oxime group." [] subset: 3_STAR synonym: "1-S-[(1Z)-6-(methylsulfanyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "Glucoberteroin" RELATED [KEGG_COMPOUND] synonym: "glucoberteroin(1-)" RELATED [] synonym: "Glucopyranose, 1-thio-, 1-(6-(methylthio)hexanohydroximate) NO-(hydrogen sulfate), beta-D-" RELATED [KEGG_COMPOUND] xref: CAS:29611-01-6 {source="KEGG COMPOUND"} xref: KEGG:C08401 is_a: CHEBI:24279 ! glucosinolate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H24NO9S3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/p-1/b14-9-/t8-,10-,11+,12-,13+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MEFPHTVXBPLRLX-CBEPRAPJSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "434.530" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "434.06187" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CCCCCSC" xsd:string [Term] id: CHEBI:5399 name: glucocapparin(1-) name: glucocapparin(1-) namespace: chebi_ontology def: "An alkylglucosinolate that is the conjugate base of glucocapparin." [] subset: 3_STAR synonym: "1-S-[(1Z)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "Glucocapparin" RELATED [KEGG_COMPOUND] xref: CAS:497-77-8 {source="KEGG COMPOUND"} xref: KEGG:C08404 is_a: CHEBI:24279 ! glucosinolate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H14NO9S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/p-1/b9-3-/t4-,5-,6+,7-,8+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UBTOEGCOMHAXGV-VECAIYLJSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "332.331" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "332.01155" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/C" xsd:string [Term] id: CHEBI:5402 name: glucocochlearin(1-) namespace: chebi_ontology def: "An alkylglucosinolate that is the conjugate base of glucocochlearin." [] subset: 3_STAR synonym: "1-Methylpropyl glucosinolate" RELATED [KEGG_COMPOUND] synonym: "1-methylpropylglucosinolate" RELATED [ChEBI] synonym: "1-S-[(1Z)-2-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "Glucocochlearin" RELATED [KEGG_COMPOUND] synonym: "glucocochlearin(1-)" RELATED [] synonym: "sec-butylglucosinolate" RELATED [ChEBI] xref: CAS:499-24-1 {source="KEGG COMPOUND"} xref: KEGG:C08407 xref: KNApSAcK:C00001468 is_a: CHEBI:24279 ! glucosinolate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H20NO9S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/b12-10-/t5?,6-,7-,8+,9-,11+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TUSWQPFNQXCPGB-ANPCENJRSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "374.410" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "374.05850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/C(CC)C" xsd:string [Term] id: CHEBI:5404 name: glucoerucin(1-) namespace: chebi_ontology def: "A thia-alkylglucosinolate that has a 4-(methylsulfanyl)butyl side chain attached to the sulfonated oxime group." [] subset: 3_STAR synonym: "1-S-[(1Z)-5-(methylsulfanyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "4-methylthiobutylglucosinolate" RELATED [ChEBI] synonym: "Glucoerucin" RELATED [KEGG_COMPOUND] synonym: "glucoerucin" RELATED [UniProt] xref: Beilstein:3916831 {source="Beilstein"} xref: Beilstein:7727878 {source="Beilstein"} xref: CAS:21973-56-8 {source="KEGG COMPOUND"} xref: KEGG:C08409 xref: PMID:15796582 {source="Europe PMC"} xref: PMID:20638746 {source="Europe PMC"} xref: PMID:5268204 {source="Europe PMC"} xref: Reaxys:3916831 {source="Reaxys"} xref: Reaxys:7727878 {source="Reaxys"} is_a: CHEBI:24279 ! glucosinolate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22NO9S3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8-/t7-,9-,10+,11-,12+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GKUMMDFLKGFCKH-AHMUMSBHSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "420.503" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "420.04622" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CCCCSC" xsd:string [Term] id: CHEBI:5407 name: glucoiberverin(1-) namespace: chebi_ontology def: "A thia-alkylglucosinolate resulting from the removal of the proton of the hydrogen sulfate group of glucoiberverin." [] subset: 3_STAR synonym: "1-S-[(1Z)-4-(methylsulfanyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "3-methylthiopropylglucosinolate" RELATED [ChEBI] synonym: "Glucoiberverin" RELATED [KEGG_COMPOUND] xref: Beilstein:7726720 {source="Beilstein"} xref: CAS:26888-03-9 {source="KEGG COMPOUND"} xref: KEGG:C08412 xref: MetaCyc:3-METHYLTHIOPROPYL-GLUCOSINOLATE xref: Reaxys:7726720 {source="Reaxys"} is_a: CHEBI:24279 ! glucosinolate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H20NO9S3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZCZCVJVUJGULMO-IIPHORNXSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "406.477" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "406.03057" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CCCSC" xsd:string [Term] id: CHEBI:5411 name: gluconapin(1-) namespace: chebi_ontology def: "An alkenylglucosinolate that is the conjugate base of gluconapin." [] subset: 3_STAR synonym: "1-S-[(1Z)-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "3-butenylglucosinolate" RELATED [ChEBI] synonym: "but-3-enylglucosinolate" RELATED [ChEBI] synonym: "Gluconapin" RELATED [KEGG_COMPOUND] synonym: "gluconapin" RELATED [UniProt] synonym: "gluconapin(1-)" RELATED [] xref: CAS:19041-09-9 {source="KEGG COMPOUND"} xref: KEGG:C08415 is_a: CHEBI:24279 ! glucosinolate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H18NO9S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PLYQBXHVYUJNQB-IIPHORNXSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "372.395" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "372.04285" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CCC=C" xsd:string [Term] id: CHEBI:5412 name: gluconapoleiferin(1-) namespace: chebi_ontology def: "A glucosinolate that is glucobrassicanapin which has been hydroxylated at the 3-position of the hex-5-enimidoyl chain." [] subset: 3_STAR synonym: "1-S-[3-hydroxy-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "2-hydroxy-4-pentenylglucosinolate" RELATED [ChEBI] synonym: "2-hydroxypent-4-enylglucosinolate" RELATED [ChEBI] synonym: "Gluconapoleiferin" RELATED [KEGG_COMPOUND] xref: CAS:19764-03-5 {source="KEGG COMPOUND"} xref: KEGG:C08416 is_a: CHEBI:24279 ! glucosinolate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H20NO10S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/p-1/t6?,7-,9-,10+,11-,12+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZEGLQSKFSKZGRO-IAYUFQOSSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "402.41994" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "402.05341" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](SC(CC(O)CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:5413 name: gluconasturtiin(1-) namespace: chebi_ontology def: "A aralkylglucosinolate that is the conjugate base of gluconasturtiin." [] subset: 3_STAR synonym: "1-S-[(1Z)-3-phenyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "2-phenylethylglucosinolate" RELATED [ChEBI] synonym: "Gluconasturtiin" RELATED [KEGG_COMPOUND] synonym: "phenethylglucosinolate" RELATED [ChEBI] xref: Beilstein:3746836 {source="Beilstein"} xref: CAS:499-30-9 {source="KEGG COMPOUND"} xref: KEGG:C08417 xref: Reaxys:3746836 {source="Reaxys"} is_a: CHEBI:24279 ! glucosinolate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H20NO9S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/b16-11-/t10-,12-,13+,14-,15+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CKIJIGYDFNXSET-OOMJLXHVSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "422.453" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "422.05850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CCC=2C=CC=CC2" xsd:string [Term] id: CHEBI:5414 name: glucoputranjivin(1-) namespace: chebi_ontology def: "A alkylglucosinolate that is the conjugate base of glucoputranjivin." [] subset: 3_STAR synonym: "1-S-[(1Z)-2-methyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "2-methylethylglucosinolate" RELATED [ChEBI] synonym: "Glucoputranjivin" RELATED [KEGG_COMPOUND] synonym: "glucoputranjivin(1-)" RELATED [] synonym: "isopropylglucosinolate" RELATED [ChEBI] synonym: "propan-2-ylglucosinolate" RELATED [ChEBI] xref: CAS:18432-16-1 {source="KEGG COMPOUND"} xref: KEGG:C08418 xref: Reaxys:3706093 {source="Reaxys"} is_a: CHEBI:24279 ! glucosinolate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H18NO9S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/b11-9-/t5-,6-,7+,8-,10+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WGIQZGDVCQDPTG-WUBUQRIPSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "360.384" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "360.04285" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/C(C)C" xsd:string [Term] id: CHEBI:5416 name: glucoraphenin(1-) namespace: chebi_ontology def: "A glucosinolate resulting from the removal of the proton from the oxime hydrogen sulfate group of glucoraphenin." [] subset: 3_STAR synonym: "1-S-[(1Z)-5-(methylsulfinyl)-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "4-Methylsufinyl-3-butenyl glucosinolate" RELATED [KEGG_COMPOUND] synonym: "4-methylsulfinyl-3-butenylglucosinolate" RELATED [ChEBI] synonym: "4-methylsulfinylbut-3-enylglucosinolate" RELATED [ChEBI] synonym: "Glucoraphenin" RELATED [KEGG_COMPOUND] synonym: "glucoraphenin(1-)" RELATED [] xref: CAS:28463-24-3 {source="KEGG COMPOUND"} xref: KEGG:C08420 xref: KNApSAcK:C00001481 is_a: CHEBI:24279 ! glucosinolate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H20NO9S3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H21NO9S3/c1-24(18)5-3-2-4-8(13-25(19,20)21)23-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/p-1/b5-3?,13-8-/t7-,9-,10+,11-,12+,24?/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HWABDHHTQMTFMW-OOLORDSESA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "418.470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "418.03057" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\S([O-])(=O)=O)/CCC=CS(=O)C" xsd:string [Term] id: CHEBI:5623 name: harman namespace: chebi_ontology def: "An indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a methyl substituent at C-1. It has been isolated from the bark of Sickingia rubra, Symplocus racemosa, Passiflora incarnata, Peganum harmala, Banisteriopsis caapi and Tribulus terrestris, as well as from tobacco smoke. It is a specific, reversible inhibitor of monoamine oxidase A." [] subset: 3_STAR synonym: "1-methyl-2-carboline" RELATED [NIST_Chemistry_WebBook] synonym: "1-methyl-9H-beta-carboline" RELATED [IUPAC] synonym: "1-methyl-9H-pyrido[3,4-b]indole" EXACT IUPAC_NAME [IUPAC] synonym: "1-methyl-beta-carboline" RELATED [NIST_Chemistry_WebBook] synonym: "1-methylnorharman" RELATED [ChemIDplus] synonym: "aribin" RELATED [ChemIDplus] synonym: "aribine" RELATED [ChemIDplus] synonym: "Harman" EXACT [KEGG_COMPOUND] synonym: "harman" RELATED [] synonym: "harmane" RELATED [ChemIDplus] synonym: "L-methylpyridobindole" RELATED [NIST_Chemistry_WebBook] synonym: "locuturin" RELATED [ChemIDplus] synonym: "locuturine" RELATED [ChemIDplus] synonym: "loturine" RELATED [ChemIDplus] synonym: "passiflorin" RELATED [ChemIDplus] xref: Beilstein:143898 {source="ChemIDplus"} xref: CAS:486-84-0 {source="ChemIDplus"} xref: CAS:486-84-0 {source="NIST Chemistry WebBook"} xref: CAS:486-84-0 {source="KEGG COMPOUND"} xref: KEGG:C09209 xref: KNApSAcK:C00001736 xref: LINCS:LSM-19989 xref: PMID:11473435 {source="Europe PMC"} xref: PMID:19645722 {source="Europe PMC"} xref: PMID:20732341 {source="Europe PMC"} xref: PMID:22757671 {source="Europe PMC"} xref: PMID:22981972 {source="Europe PMC"} xref: PMID:23544153 {source="Europe PMC"} xref: PMID:24103378 {source="Europe PMC"} xref: PMID:24300779 {source="Europe PMC"} xref: PMID:24486683 {source="Europe PMC"} xref: Reaxys:143898 {source="Reaxys"} is_a: CHEBI:22315 ! alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H10N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PSFDQSOCUJVVGF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "182.22120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.08440" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1nccc2c3ccccc3[nH]c12" xsd:string [Term] id: CHEBI:57455 name: (6R)-5,10-methenyltetrahydrofolate namespace: chebi_ontology def: "A dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of (6R)-5,10-methenyltetrahydrofolic acid." [] subset: 3_STAR synonym: "(6R)-5,10-methenyltetrahydrofolate" EXACT [UniProt] synonym: "N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]benzoyl}-L-glutamate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:67016 ! tetrahydrofolate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H20N7O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p-1/t12-,13+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MEANFMOQMXYMCT-OLZOCXBDSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "454.41610" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "454.14805" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CNc3nc(N)[nH]c(=O)c3[N+]1=CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" xsd:string [Term] id: CHEBI:5764 name: hordenine namespace: chebi_ontology subset: 3_STAR synonym: "4-[2-(Dimethylamino)ethyl]phenol" RELATED [KEGG_COMPOUND] synonym: "4-[2-(dimethylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC] synonym: "Hordenine" EXACT [KEGG_COMPOUND] synonym: "hordenine" RELATED [] synonym: "N,N-Dimethyl-2-(4-hydroxyphenyl)ethylamine" RELATED [NIST_Chemistry_WebBook] synonym: "N,N-Dimethyl-4-hydroxy-beta-phenethylamine" RELATED [NIST_Chemistry_WebBook] synonym: "N,N-Dimethyltyramine" RELATED [NIST_Chemistry_WebBook] synonym: "p-(2-Dimethylaminoethyl)phenol" RELATED [ChemIDplus] xref: CAS:539-15-1 {source="KEGG COMPOUND"} xref: CAS:539-15-1 {source="ChemIDplus"} xref: CAS:539-15-1 {source="NIST Chemistry WebBook"} xref: KEGG:C06199 xref: KNApSAcK:C00001417 is_a: CHEBI:22315 ! alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H15NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KUBCEEMXQZUPDQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "165.23224" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.11536" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)CCc1ccc(O)cc1" xsd:string [Term] id: CHEBI:5769 name: humulone namespace: chebi_ontology def: "An optically active cyclic ketone consisting of 3,5,6-trihydroxycyclohexa-2,4-dien-1-one bearing two 3-methylbut-2-en-1-yl substituents at positions 4 and 6 as well as a 3-methylbutanoyl group at the 2-position." [] subset: 3_STAR synonym: "(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one" EXACT IUPAC_NAME [IUPAC] synonym: "(6R)-3,5,6-trihydroxy-2-isovaleryl-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dienone" RELATED [ChemIDplus] synonym: "alpha-humulon" RELATED [ChemIDplus] synonym: "humulon" RELATED [ChemIDplus] synonym: "Humulone" EXACT [KEGG_COMPOUND] synonym: "humulone" RELATED [] xref: Beilstein:3221160 {source="Beilstein"} xref: CAS:23510-81-8 {source="KEGG COMPOUND"} xref: CAS:26472-41-3 {source="ChemIDplus"} xref: KEGG:C10695 xref: KNApSAcK:C00002697 xref: Patent:CN101134719 xref: Patent:DE102007028397 xref: Patent:US2011021610 xref: Patent:WO2009114939 xref: PMID:10631313 {source="Europe PMC"} xref: PMID:14920156 {source="Europe PMC"} xref: PMID:14948476 {source="Europe PMC"} xref: PMID:16695762 {source="Europe PMC"} xref: PMID:17372274 {source="Europe PMC"} xref: PMID:17774957 {source="Europe PMC"} xref: PMID:7854777 {source="Europe PMC"} xref: PMID:9214766 {source="Europe PMC"} xref: PMID:9680110 {source="Europe PMC"} xref: Reaxys:3221160 {source="Reaxys"} is_a: CHEBI:26191 ! polyol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H30O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VMSLCPKYRPDHLN-OAQYLSRUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "362.45990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "362.20932" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O" xsd:string [Term] id: CHEBI:581177 name: agrimoniin namespace: chebi_ontology alt_id: CHEBI:2517 alt_id: CHEBI:583079 def: "A dimeric hydrolysable tannin in which 2 moles of potentillin monomer are linked via a dehydrogalloyl group; an antitumor tannin of Agrimonia pilosa Ledeb., which induces interleukin-1." [] subset: 3_STAR synonym: "agrimoniin" RELATED [] xref: CAS:82203-01-8 {source="KEGG COMPOUND"} xref: CAS:82203-01-8 {source="ChemIDplus"} xref: KEGG:C10210 xref: KNApSAcK:C00002907 xref: PMID:1444208 {source="Europe PMC"} xref: Reaxys:5725677 {source="Reaxys"} is_a: CHEBI:23909 ! ellagitannin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C82H54O52" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BZAFROBDXRJYTQ-JVEQELPQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1871.27500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1870.15811" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc(cc(Oc2c(O)c(O)c(O)cc2C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)O[C@H]3[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)O[C@@H]23)c1O)C(=O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12" xsd:string [Term] id: CHEBI:59016 name: neohesperidin namespace: chebi_ontology alt_id: CHEBI:7504 def: "A flavanone glycoside that is hesperitin having an 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group." [] subset: 3_STAR synonym: "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-7-(((2-O-6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "Hesperetin 7-O-neohesperidoside" RELATED [KEGG_COMPOUND] synonym: "Neohesperidin" EXACT [KEGG_COMPOUND] xref: Beilstein:1279600 {source="Beilstein"} xref: CAS:13241-33-3 {source="ChemIDplus"} xref: CAS:13241-33-3 {source="KEGG COMPOUND"} xref: HMDB:HMDB0030748 xref: KEGG:C09806 xref: KNApSAcK:C00000987 xref: LIPID_MAPS_instance:LMPK12140452 {source="LIPID MAPS"} xref: MetaCyc:CPD-7074 xref: PMID:18045389 {source="Europe PMC"} xref: PMID:21950163 {source="Europe PMC"} xref: PMID:22102373 {source="Europe PMC"} xref: PMID:23285810 {source="Europe PMC"} xref: Reaxys:1279600 {source="Reaxys"} is_a: CHEBI:28230 ! hesperetin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H34O15" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ARGKVCXINMKCAZ-UZRWAPQLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "610.56060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "610.18977" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1" xsd:string [Term] id: CHEBI:5920 name: Ineketone namespace: chebi_ontology subset: 2_STAR synonym: "Ineketone" EXACT [KEGG_COMPOUND] synonym: "Ineketone" RELATED [] xref: CAS:62574-18-9 {source="KEGG COMPOUND"} xref: HMDB:HMDB0036698 xref: KEGG:C09110 xref: KNApSAcK:C00003437 is_a: CHEBI:23849 ! diterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H30O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BWRPYSJNBVBIRP-FLFBIERCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "318.451" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "318.21949" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)CCC[C@@H]2[C@]1(O)CC(=O)C1=C[C@@](C)(C[C@H](O)[C@@]21C)C=C" xsd:string [Term] id: CHEBI:59265 name: palmitelaidic acid namespace: chebi_ontology def: "A straight-chain, monounsaturated, 16-carbon fatty acid with a trans-double bond at position C-9; the trans-isomer of palmitoleic acid and predominant trans-16:1 isomer in cheeses from goat and ewe milk. Major dietary sources are partly hydrogenated vegetable oils." [] subset: 3_STAR synonym: "(9E)-hexadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(9E)-hexadecenoic acid" RELATED [ChEBI] synonym: "(E)-9-hexadecenoicacid" RELATED [ChEBI] synonym: "9-trans-hexadecenoic acid" RELATED [ChEBI] synonym: "t-16:1D9" RELATED [ChEBI] synonym: "t-9-hexadecenoic acid" RELATED [ChEBI] synonym: "trans-9-hexadecenoic acid" RELATED [ChEBI] synonym: "trans-Delta(9)-hexadecenoic acid" RELATED [ChEBI] synonym: "trans-palmitoleic acid" RELATED [ChEBI] xref: Beilstein:1725390 {source="Beilstein"} xref: CAS:10030-73-6 {source="ChemIDplus"} xref: PMID:11026624 {source="Europe PMC"} xref: PMID:5947520 {source="Europe PMC"} is_a: CHEBI:25413 ! monounsaturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H30O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SECPZKHBENQXJG-BQYQJAHWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "254.40820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "254.22458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCC\\C=C\\CCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:5970 name: irilone namespace: chebi_ontology def: "A hydroxyisoflavone that is 6,7-methylenedioxyisoflavone substituted by hydroxy groups at positions 5 and 4'." [] subset: 3_STAR synonym: "5,4'-dihydroxy-6,7-methylenedioxyisoflavone" RELATED [ChEBI] synonym: "9-Hydroxy-7-(4-hydroxyphenyl)-8H-1,3-dioxolo[4,5-g]-1-benzopyran-8-one" RELATED [ChEBI] synonym: "9-hydroxy-7-(4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one" EXACT IUPAC_NAME [IUPAC] synonym: "Irilone" EXACT [KEGG_COMPOUND] synonym: "irilone" RELATED [] synonym: "Irolone" RELATED [HMDB] xref: CAS:41653-81-0 {source="KEGG COMPOUND"} xref: HMDB:HMDB0033820 xref: KEGG:C10467 xref: KNApSAcK:C00002539 xref: LIPID_MAPS_instance:LMPK12050383 {source="LIPID MAPS"} xref: PMID:12567273 {source="Europe PMC"} xref: PMID:19003948 {source="Europe PMC"} xref: PMID:20349151 {source="Europe PMC"} xref: PMID:21495101 {source="Europe PMC"} xref: PMID:22388969 {source="Europe PMC"} xref: Reaxys:1264266 {source="Reaxys"} xref: Wikipedia:Irilone is_a: CHEBI:38755 ! hydroxyisoflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H10O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NUGRQNBDTZWXTP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "298.24700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "298.04774" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)-c1coc2cc3OCOc3c(O)c2c1=O" xsd:string [Term] id: CHEBI:5972 name: Irisolidone namespace: chebi_ontology subset: 2_STAR synonym: "Irisolidone" EXACT [KEGG_COMPOUND] synonym: "Irisolidone" RELATED [] xref: CAS:2345-17-7 {source="KEGG COMPOUND"} xref: HMDB:HMDB0132852 xref: KEGG:C10471 xref: KNApSAcK:C00002540 is_a: CHEBI:38756 ! methoxyisoflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H14O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)11-8-23-13-7-12(18)17(22-2)16(20)14(13)15(11)19/h3-8,18,20H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VOOFPOMXNLNEOF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "314.290" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "314.07904" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1)-c1coc2cc(O)c(OC)c(O)c2c1=O" xsd:string [Term] id: CHEBI:5985 name: Isobetanin namespace: chebi_ontology subset: 2_STAR synonym: "Isobetanin" EXACT [KEGG_COMPOUND] synonym: "Isobetanin" RELATED [] xref: CAS:15121-53-6 {source="KEGG COMPOUND"} xref: KEGG:C08551 xref: KNApSAcK:C00001593 is_a: CHEBI:22315 ! alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H26N2O13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14+,17-,18-,19+,20-,24-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DHHFDKNIEVKVKS-RYGANQNKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "550.470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "550.14349" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\\[N+](=C/C=C4C[C@@H](NC(=C\\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:5993) name: Isocaryophyllene is_a: CHEBI:26658 ! sesquiterpenoid [Term] id: CHEBI:59979 name: 3',5'-di-O-methyltricetin namespace: chebi_ontology alt_id: CHEBI:9694 def: "The 3',5'-di-O-methyl ether of tricetin. Known commonly as tricin, it is a constituent of rice bran and has been found to potently inhibit colon cancer cell growth." [] subset: 3_STAR synonym: "3',5'-di-O-methyltricetin" RELATED [] synonym: "3',5'-O-Dimethyltricetin" RELATED [KEGG_COMPOUND] synonym: "5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "Tricin" RELATED [KEGG_COMPOUND] synonym: "tricin" RELATED [ChemIDplus] xref: Beilstein:322590 {source="Beilstein"} xref: CAS:520-32-1 {source="ChemIDplus"} xref: CAS:520-32-1 {source="KEGG COMPOUND"} xref: KEGG:C10193 xref: KNApSAcK:C00013329 xref: Reaxys:322590 {source="Reaxys"} xref: Wikipedia:Tricin is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H14O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HRGUSFBJBOKSML-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "330.28890" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "330.07395" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(cc(OC)c1O)-c1cc(=O)c2c(O)cc(O)cc2o1" xsd:string [Term] id: CHEBI:60479 name: lysophosphatidylcholine namespace: chebi_ontology def: "An acylglycerophosphocholine resulting from partial hydrolysis of a phosphatidylcholine, which removes one of the fatty acyl groups. The structure is depicted in the image where R1 = acyl, R2 = H or where R1 = H, R2 = acyl." [] subset: 3_STAR synonym: "lysophosphatidylcholines" RELATED [ChEBI] synonym: "monoacylglycero-3-phosphocholine" RELATED [UniProt] is_a: CHEBI:16247 ! phospholipid is_a: CHEBI:190516 ! organic phosphate compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H19NO7PR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "255.206" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "255.08717" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]" xsd:string [Term] id: CHEBI:6052 name: isorhamnetin namespace: chebi_ontology def: "A monomethoxyflavone that is quercetin in which the hydroxy group at position 3' is replaced by a methoxy group." [] subset: 3_STAR synonym: "3,5,7,4'-tetrahydroxy-3'-methoxyflavone" RELATED [ChEBI] synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-benzopyran-4-one" RELATED [ChEBI] synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "3-Methylquercetin" RELATED [KEGG_COMPOUND] synonym: "Isorhamnetin" EXACT [KEGG_COMPOUND] synonym: "isorhamnetin" RELATED [] synonym: "Isorhamnetol" RELATED [ChemIDplus] synonym: "Quercetin 3'-methyl ether" RELATED [KEGG_COMPOUND] xref: CAS:480-19-3 {source="KEGG COMPOUND"} xref: CAS:480-19-3 {source="ChemIDplus"} xref: HMDB:HMDB0002655 xref: KEGG:C10084 xref: KNApSAcK:C00004635 xref: LIPID_MAPS_instance:LMPK12110002 {source="LIPID MAPS"} xref: MetaCyc:CPD-8004 xref: Patent:CN102614094 xref: PMID:21948481 {source="Europe PMC"} xref: PMID:22790928 {source="Europe PMC"} xref: PMID:23391847 {source="Europe PMC"} xref: PMID:23417281 {source="Europe PMC"} xref: PMID:23441850 {source="Europe PMC"} xref: Reaxys:44723 {source="Reaxys"} xref: Wikipedia:Isorhamnetin is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H12O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IZQSVPBOUDKVDZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "316.26230" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "316.05830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O" xsd:string [Term] id: CHEBI:60871 name: selenium(2+) namespace: chebi_ontology def: "The selenium ion with two positive charges." [] subset: 3_STAR synonym: "Se(2+)" RELATED [UniProt] synonym: "Se2+" RELATED [SUBMITTER] synonym: "selenium dication" RELATED [ChEBI] is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Se" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Se/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MFSBVGSNNPNWMD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.96000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "79.91542" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Se++]" xsd:string [Term] id: CHEBI:6099 name: kaempferide namespace: chebi_ontology def: "A monomethoxyflavone that is the 4'-O-methyl derivative of kaempferol." [] subset: 3_STAR synonym: "1.3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4-benzopyrone" RELATED [HMDB] synonym: "3,5,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "4'-O-Methylkaempferol" RELATED [HMDB] synonym: "Campheride" RELATED [HMDB] synonym: "Kaempferide" EXACT [KEGG_COMPOUND] synonym: "kaempferide" RELATED [] synonym: "Kaempferol 4'-methyl ether" RELATED [KEGG_COMPOUND] xref: CAS:491-54-3 {source="KEGG COMPOUND"} xref: CAS:491-54-3 {source="ChemIDplus"} xref: HMDB:HMDB0037441 xref: KEGG:C10098 xref: KNApSAcK:C00001060 xref: LIPID_MAPS_instance:LMPK12110563 {source="LIPID MAPS"} xref: MetaCyc:CPD-7252 xref: Patent:KR20110062726 xref: PMID:19571393 {source="Europe PMC"} xref: PMID:22993853 {source="Europe PMC"} xref: PMID:23123452 {source="Europe PMC"} xref: PMID:23208771 {source="Europe PMC"} xref: PMID:23311465 {source="Europe PMC"} xref: Reaxys:305378 {source="Reaxys"} xref: Wikipedia:Kaempferide is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SQFSKOYWJBQGKQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "300.26288" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "300.06339" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O" xsd:string [Term] id: CHEBI:61204 name: docosapentaenoic acid namespace: chebi_ontology def: "Any straight-chain, C22 fatty acid having five C=C double bonds." [] subset: 3_STAR synonym: "22:5" RELATED [ChEBI] synonym: "C22:5" RELATED [ChEBI] synonym: "docosapentaenoic acids" RELATED [ChEBI] xref: PMID:12323085 {source="Europe PMC"} xref: PMID:12323090 {source="Europe PMC"} xref: PMID:17547694 {source="Europe PMC"} xref: Wikipedia:Docosapentaenoic_acid is_a: CHEBI:25681 ! omega-3 fatty acid [Term] id: CHEBI:61266 name: hemicellulose namespace: chebi_ontology def: "Hemicelluloses are polysaccharides in plant cell walls that have beta-(1->4)-linked backbones with an equatorial configuration. Hemicelluloses include xyloglucans, xylans, mannans and glucomannans, and beta-(1->3,1->4)-glucans." [] subset: 3_STAR synonym: "hemicelluloses" RELATED [ChEBI] xref: PMID:20192742 {source="SUBMITTER"} is_a: CDNO:0000008 ! insoluble dietary fibre is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:61700 name: (+)-valencene namespace: chebi_ontology def: "A carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted a prop-1-en-2-yl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aS,5R- diastereoisomer)." [] subset: 3_STAR synonym: "(+)-valencene" EXACT [UniProt] synonym: "(1R-(1alpha,7beta,8alpha))-1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylvinyl)naphthalene" RELATED [ChemIDplus] synonym: "(3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC] synonym: "ent-7betaH-eremophila-10(1),11-diene" RELATED [ChEBI] synonym: "valencene" RELATED [ChemIDplus] xref: CAS:4630-07-3 {source="KEGG COMPOUND"} xref: CAS:4630-07-3 {source="ChemIDplus"} xref: KEGG:C17277 xref: MetaCyc:CPD-7989 xref: PMID:15464152 {source="Europe PMC"} xref: Reaxys:3539153 {source="Reaxys"} is_a: CHEBI:26658 ! sesquiterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H24" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QEBNYNLSCGVZOH-NFAWXSAZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "204.35110" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "204.18780" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C" xsd:string [Term] id: CHEBI:6178 name: L-arabinofuranose namespace: chebi_ontology def: "The five-membered ring form of L-arabinose." [] subset: 3_STAR synonym: "L-Arabinofuranose" EXACT [KEGG_COMPOUND] synonym: "L-arabinofuranose" EXACT [UniProt] synonym: "L-arabinofuranose" EXACT IUPAC_NAME [IUPAC] synonym: "WURCS=2.0/1,1,0/[a211h-1x_1-4]/1/" RELATED [ChEBI] xref: Beilstein:1904880 {source="Beilstein"} xref: GlyGen:G37615KF xref: GlyTouCan:G37615KF xref: KEGG:C06115 xref: PMID:11206446 {source="Europe PMC"} xref: PMID:17336832 {source="Europe PMC"} xref: PMID:22499274 {source="Europe PMC"} xref: PMID:22549013 {source="Europe PMC"} xref: PMID:24036380 {source="Europe PMC"} is_a: CHEBI:22599 ! arabinose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5?/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HMFHBZSHGGEWLO-HWQSCIPKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.12990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.05282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@@H]1OC(O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:62466 name: 7,7',9,9'-tetra-cis-lycopene namespace: chebi_ontology def: "An acyclic psi,psi-carotene having cis double bonds at C-7, -7', -9 and -9'." [] subset: 3_STAR synonym: "(7Z,9Z,7'Z,9'Z)-xi,xi-carotene" RELATED [ChEBI] synonym: "7,7',9,9'-tetra-cis-lycopene" EXACT [UniProt] synonym: "7,9,7',9'-tetracis-lycopene" RELATED [ChEBI] synonym: "7-cis,7'-cis,9-cis,9'-cis-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC] synonym: "cis-lycopene" RELATED [] synonym: "prolycopene" RELATED [ChEBI] synonym: "tetra-cis-lycopene" RELATED [ChEBI] xref: KEGG:C15858 xref: KNApSAcK:C00000909 xref: PMID:15503129 {source="Europe PMC"} xref: PMID:8617254 {source="Europe PMC"} xref: Reaxys:2340627 {source="Reaxys"} is_a: CHEBI:15948 ! lycopene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OAIJSZIZWZSQBC-BYUNHUQQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "536.87260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "536.43820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C\\C=C/C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)/C=C\\C=C(/C)CCC=C(C)C" xsd:string [Term] id: CHEBI:62965 name: sodium formate namespace: chebi_ontology def: "An organic sodium salt which is the monosodium salt of formic acid." [] subset: 3_STAR synonym: "FORMIC ACID, NA SALT" RELATED [ChemIDplus] synonym: "formic acid, sodium salt" RELATED [SUBMITTER] synonym: "Formic acid, sodium salt (1:1)" RELATED [ChemIDplus] synonym: "sodium formiate" RELATED [ChEBI] synonym: "Sodium methanoate" RELATED [NIST_Chemistry_WebBook] xref: CAS:141-53-7 {source="SUBMITTER"} xref: CAS:141-53-7 {source="NIST Chemistry WebBook"} xref: PMID:21760741 {source="Europe PMC"} xref: Reaxys:3595134 {source="Reaxys"} is_a: CHEBI:38700 ! organic sodium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHNaO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HLBBKKJFGFRGMU-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "68.00720" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "67.98742" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[H]C([O-])=O" xsd:string [Term] id: CHEBI:62967 name: amorphous cellulose namespace: chebi_ontology def: "A (1->4)-beta-D-glucan (cellulose) in amorphous form with a structure consisting of several hundred to over ten thousand D-glucose residues joined by beta(1->4) glycosidic linkages." [] subset: 3_STAR xref: Wikipedia:Cellulose is_a: CDNO:0000008 ! insoluble dietary fibre is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:63005 name: sodium nitrate namespace: chebi_ontology def: "The inorganic nitrate salt of sodium." [] subset: 3_STAR synonym: "Chile saltpeter" RELATED [SUBMITTER] synonym: "Cubic niter" RELATED [ChemIDplus] synonym: "Niter" RELATED [ChemIDplus] synonym: "Nitrate de sodium" RELATED [ChemIDplus] synonym: "Nitrate of soda" RELATED [SUBMITTER] synonym: "Nitrate of soda" RELATED [ChemIDplus] synonym: "Nitric acid monosodium salt" RELATED [ChemIDplus] synonym: "Nitric acid sodium salt (1:1)" RELATED [ChemIDplus] synonym: "Nitric acid, sodium salt" RELATED [ChemIDplus] synonym: "sodium nitrate" EXACT IUPAC_NAME [IUPAC] synonym: "Sodium saltpeter" RELATED [ChemIDplus] synonym: "sodium trioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "Sodium(I) nitrate (1:1)" RELATED [ChemIDplus] xref: CAS:7631-99-4 {source="ChemIDplus"} xref: Reaxys:11343077 {source="Reaxys"} xref: Wikipedia:Sodium_nitrate is_a: CHEBI:38702 ! inorganic sodium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "NNaO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/NO3.Na/c2-1(3)4;/q-1;+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VWDWKYIASSYTQR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "84.99470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "84.97759" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[O-][N+]([O-])=O" xsd:string [Term] id: CHEBI:63017 name: sodium L-tartrate namespace: chebi_ontology def: "The organic sodium salt that is the disodium salt of L-tartaric acid." [] subset: 3_STAR synonym: "(R-(R*,R*))-2,3-dihydroxybutanedioic acid, disodium salt" RELATED [ChemIDplus] synonym: "Bisodium tartrate" RELATED [ChemIDplus] synonym: "disodium (2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "disodium (R-(R*,R*))-2,3-dihydroxybutanedioate" RELATED [ChemIDplus] synonym: "Disodium L-(+)-tartrate" RELATED [ChemIDplus] synonym: "Disodium salt of L-(+)-tartaric acid" RELATED [ChemIDplus] synonym: "disodium tartrate" RELATED [SUBMITTER] synonym: "Sodium L-(+)-tartrate" RELATED [ChemIDplus] synonym: "Sodium tartrate" RELATED [ChEBI] synonym: "Tartaric acid, disodium salt" RELATED [ChemIDplus] xref: CAS:868-18-8 {source="ChemIDplus"} xref: Patent:CN101643409 xref: Reaxys:5319817 {source="Reaxys"} xref: Wikipedia:Sodium_tartrate is_a: CHEBI:38700 ! organic sodium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H4Na2O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O6.2Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HELHAJAZNSDZJO-OLXYHTOASA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "194.05050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "193.98033" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[Na+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O" xsd:string [Term] id: CHEBI:63316 name: potassium formate namespace: chebi_ontology def: "The potassium salt of formic acid." [] subset: 3_STAR synonym: "Formic acid potassium salt" RELATED [SUBMITTER] synonym: "Formic acid, K salt" RELATED [ChemIDplus] synonym: "HCO2K" RELATED [ChEBI] synonym: "HCOOK" RELATED [ChEBI] synonym: "potassium formate" EXACT IUPAC_NAME [IUPAC] synonym: "potassium formiate" RELATED [ChEBI] xref: Beilstein:3623272 {source="Beilstein"} xref: CAS:590-29-4 {source="ChemIDplus"} xref: Patent:CN101589014 xref: Patent:US2010087678 xref: PMID:18412389 {source="Europe PMC"} xref: PMID:19091320 {source="Europe PMC"} xref: PMID:19775157 {source="Europe PMC"} xref: Reaxys:3623272 {source="Reaxys"} xref: Wikipedia:Potassium_formate is_a: CHEBI:50394 ! organic potassium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHKO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2O2.K/c2-1-3;/h1H,(H,2,3);/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WFIZEGIEIOHZCP-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "84.11570" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "83.96136" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[K+].[H]C([O-])=O" xsd:string [Term] id: CHEBI:6357 name: lactucaxanthin namespace: chebi_ontology def: "A tunaxanthin that consists of epsilon,epsilon-carotene bearing hydroxy substituents at positions 3 and 3' (the 3S,3'S,6S,6'S-diastereomer)." [] subset: 3_STAR synonym: "(3S,3'S,6S,6'S)-epsilon,epsilon-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC] synonym: "Lactucaxanthin" EXACT [KEGG_COMPOUND] synonym: "lactucaxanthin" RELATED [] xref: Beilstein:5671075 {source="Beilstein"} xref: CAS:78306-12-4 {source="KEGG COMPOUND"} xref: KEGG:C08599 xref: KNApSAcK:C00003775 xref: LIPID_MAPS_instance:LMPR01070273 {source="LIPID MAPS"} xref: PMID:19392686 {source="Europe PMC"} xref: Reaxys:5671075 {source="Reaxys"} is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-,38-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BIPAHAFBQLWRMC-SUOWZELTSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "568.87144" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "568.42803" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C" xsd:string [Term] id: CHEBI:6359 name: lactulose namespace: chebi_ontology alt_id: CHEBI:302765 def: "A synthetic galactosylfructose disaccharide used in the treatment of constipation and hepatic encephalopathy." [] subset: 3_STAR synonym: "4-O-beta-D-galactopyranosyl-beta-D-fructofuranose" EXACT IUPAC_NAME [IUPAC] synonym: "4-O-beta-D-Galactopyranosyl-D-fructofuranose" RELATED [ChemIDplus] synonym: "4-O-beta-D-Galactopyranosyl-D-fructose" RELATED [ChemIDplus] synonym: "D-Lactulose" RELATED [ChemIDplus] synonym: "lactulosa" RELATED INN [ChemIDplus] synonym: "Lactulose" EXACT [KEGG_COMPOUND] synonym: "lactulose" RELATED INN [ChemIDplus] synonym: "lactulosum" RELATED INN [ChemIDplus] xref: Beilstein:93773 {source="Beilstein"} xref: CAS:4618-18-2 {source="ChemIDplus"} xref: CAS:4618-18-2 {source="KEGG COMPOUND"} xref: DrugBank:DB00581 xref: HMDB:HMDB0000740 xref: KEGG:C07064 xref: KEGG:D00352 xref: KEGG:G03573 xref: PMID:11020286 {source="ChEMBL"} xref: PMID:12927899 {source="Europe PMC"} xref: PMID:15735433 {source="Europe PMC"} xref: PMID:23353997 {source="Europe PMC"} xref: PMID:2432147 {source="Europe PMC"} xref: PMID:25300228 {source="Europe PMC"} xref: PMID:25466139 {source="Europe PMC"} xref: PMID:25586470 {source="Europe PMC"} xref: PMID:25700936 {source="Europe PMC"} xref: PMID:25800379 {source="Europe PMC"} xref: PMID:25835949 {source="Europe PMC"} xref: PMID:25916046 {source="Europe PMC"} xref: PMID:25935392 {source="Europe PMC"} xref: Wikipedia:Lactulose is_a: CHEBI:36233 ! disaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JCQLYHFGKNRPGE-FCVZTGTOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "342.29650" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "342.11621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:6360) name: Lactupicrin is_a: CHEBI:26658 ! sesquiterpenoid [Term] id: CHEBI:63798 name: 3-hydroxy-4-methoxybenzoic acid namespace: chebi_ontology def: "A methoxybenzoic acid that is 4-methoxybenzoic acid bearing a hydroxy substituent at position 3." [] subset: 3_STAR synonym: "3-hydroxy-4-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-hydroxy-4-methoxybenzoic acid" RELATED [] synonym: "3-hydroxy-p-anisic acid" RELATED [NIST_Chemistry_WebBook] synonym: "3-Hydroxyanisic acid" RELATED [ChemIDplus] synonym: "Acide isovanillique" RELATED [ChemIDplus] synonym: "Isovanillic acid" RELATED [ChemIDplus] xref: Beilstein:2208365 {source="ChemIDplus"} xref: CAS:645-08-9 {source="NIST Chemistry WebBook"} xref: CAS:645-08-9 {source="ChemIDplus"} xref: HMDB:HMDB0060003 xref: PMID:23477143 {source="Europe PMC"} xref: PMID:24820992 {source="Europe PMC"} xref: PMID:24956816 {source="Europe PMC"} xref: Reaxys:2208365 {source="Reaxys"} is_a: CHEBI:24676 ! hydroxybenzoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LBKFGYZQBSGRHY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.14670" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.04226" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1O)C(O)=O" xsd:string [Term] id: CHEBI:64482 name: phosphatidylcholine namespace: chebi_ontology def: "A glycerophosphocholine that is glycero-3-phosphocholine bearing two acyl substituents at positions 1 and 2." [] subset: 3_STAR synonym: "1,2-diacyl-glycero-3-phosphocholine" RELATED [UniProt] synonym: "2,3-bis(acyloxy)propyl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "a phosphatidylcholine (0)" RELATED [ChEBI] xref: PMID:2474544 {source="Europe PMC"} is_a: CHEBI:16247 ! phospholipid is_a: CHEBI:190516 ! organic phosphate compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H18NO8PR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "311.226" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "311.07700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O" xsd:string [Term] id: CHEBI:6457 name: lignin namespace: chebi_ontology alt_id: CHEBI:25037 def: "A polyphenylpropanoid derived from three monolignol monomers: trans-p-coumaryl alcohol, coniferol and trans-sinapyl alcohol. There is extensive cross-linking and no defined primary structure." [] subset: 3_STAR xref: Wikipedia:Lignin is_a: CHEBI:26004 ! phenylpropanoid [Term] id: CHEBI:64709 name: organic acid namespace: chebi_ontology def: "Any organic molecular entity that is acidic and contains carbon in covalent linkage." [] subset: 3_STAR synonym: "organic acids" RELATED [ChEBI] is_a: CHEBI:72544 ! flavonoids [Term] id: CHEBI:64962 name: glucobrassicin(1-) namespace: chebi_ontology def: "An indolylmethylglucosinolate that is the conjugate base of glucobrassicin, obtained by deprotonation of the sulfo group." [] subset: 3_STAR synonym: "1-S-[2-(1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "glucobrassicin" RELATED [UniProt] synonym: "glucobrassicin anion" RELATED [ChEBI] synonym: "glucobrassicin(1-)" RELATED [] xref: KEGG:C05837 xref: MetaCyc:CPD-1863 xref: Reaxys:4167525 {source="Reaxys"} xref: Wikipedia:Glucobrassicin is_a: CHEBI:24279 ! glucosinolate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H19N2O9S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/t11-,13-,14+,15-,16+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DNDNWOWHUWNBCK-JZYAIQKZSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "447.46100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "447.05375" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:65004 name: (-)-secoisolariciresinol namespace: chebi_ontology def: "An enantiomer of secoisolariciresinol having (-)-(2R,3R)-configuration." [] subset: 3_STAR synonym: "(-)-Secoisolariciresinol" EXACT [KEGG_COMPOUND] synonym: "(-)-secoisolariciresinol" EXACT [UniProt] synonym: "(2R,3R)-2,3-bis(4-hydroxy-3-methoxybenzyl)butane-1,4-diol" EXACT IUPAC_NAME [IUPAC] synonym: "Secoisolariciresinol" RELATED [KEGG_COMPOUND] xref: CAS:29388-59-8 {source="ChemIDplus"} xref: CAS:29388-59-8 {source="KEGG COMPOUND"} xref: HMDB:HMDB0013692 xref: KEGG:C18167 xref: LINCS:LSM-5964 xref: MetaCyc:CPD-8909 {source="SUBMITTER"} xref: PMID:15653677 {source="SUBMITTER"} xref: PMID:21837520 {source="Europe PMC"} xref: PMID:21897049 {source="Europe PMC"} xref: PMID:21958542 {source="Europe PMC"} xref: PMID:22030618 {source="Europe PMC"} xref: PMID:22037685 {source="Europe PMC"} xref: PMID:22476613 {source="Europe PMC"} xref: Reaxys:1893026 {source="Reaxys"} is_a: CHEBI:26195 ! polyphenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H26O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PUETUDUXMCLALY-HOTGVXAUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "362.41680" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "362.17294" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O" xsd:string [Term] id: CHEBI:65242 name: sodium chlorate namespace: chebi_ontology def: "An inorganic sodium salt that has chlorate as the counter-ion. An oxidising agent, it is used for bleaching paper and as a herbicide. It is also used in the manufacture of dyes, explosives and matches." [] subset: 3_STAR synonym: "Chlorate de sodium" RELATED [ChemIDplus] synonym: "Chlorate salt of sodium" RELATED [ChemIDplus] synonym: "Chloric acid, sodium salt" RELATED [ChemIDplus] synonym: "Chlorsaure" RELATED [ChemIDplus] synonym: "sodium chlorate" EXACT IUPAC_NAME [IUPAC] xref: CAS:7775-09-9 {source="ChemIDplus"} xref: CAS:7775-09-9 {source="KEGG COMPOUND"} xref: KEGG:C18765 xref: PMID:22205670 {source="Europe PMC"} xref: PMID:22366135 {source="Europe PMC"} xref: PPDB:1126 xref: Reaxys:11332523 {source="Reaxys"} xref: Wikipedia:Sodium_chlorate is_a: CHEBI:38702 ! inorganic sodium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClNaO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClHO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YZHUMGUJCQRKBT-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "106.44100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "105.94337" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[O-]Cl(=O)=O" xsd:string [Term] id: CHEBI:65244 name: zeinoxanthin namespace: chebi_ontology def: "A carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3 with R-stereochemistry." [] subset: 3_STAR synonym: "(3R,6'R)-beta,epsilon-Caroten-3-ol" RELATED [KEGG_COMPOUND] synonym: "(3R,6'R)-beta,epsilon-caroten-3-ol" EXACT IUPAC_NAME [IUPAC] synonym: "3-Hydroxy-alpha-carotene" RELATED [KEGG_COMPOUND] synonym: "zeinoxanthin" EXACT [UniProt] synonym: "zeinoxanthin" RELATED [] xref: AGR:IND23279956 {source="Europe PMC"} xref: AGR:IND43773139 {source="Europe PMC"} xref: AGR:IND43848538 {source="Europe PMC"} xref: AGR:IND44089448 {source="Europe PMC"} xref: CAS:24480-38-4 {source="KEGG COMPOUND"} xref: KEGG:C08590 xref: KNApSAcK:C00003770 xref: PMID:14432452 {source="Europe PMC"} xref: PMID:16076118 {source="Europe PMC"} xref: PMID:16076119 {source="Europe PMC"} xref: PMID:16492736 {source="Europe PMC"} xref: PMID:18466360 {source="Europe PMC"} xref: PMID:22519635 {source="Europe PMC"} xref: PMID:3230117 {source="Europe PMC"} xref: PMID:3771449 {source="Europe PMC"} xref: PMID:8837513 {source="Europe PMC"} is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NBZANZVJRKXVBH-NHWXEJKLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "552.87200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "552.43312" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" xsd:string [Term] id: CHEBI:65327 name: D-xylose namespace: chebi_ontology def: "Any xylose with D-configuration." [] subset: 3_STAR xref: HMDB:HMDB0000098 is_a: CHEBI:18222 ! xylose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.05282" xsd:string [Term] id: CHEBI:6553 name: lucenin-2 namespace: chebi_ontology def: "A C-glycosyl compound that is luteolin substituted by beta-D-glucopyranosyl moieties at positions 6 and 8 respectively." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-6,8-bis(beta-D-glucopyranosyl)-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "Lucenin-2" EXACT [KEGG_COMPOUND] synonym: "lucenin-2" RELATED [] synonym: "Luteolin 6,8-di-C-glucoside" RELATED [KEGG_COMPOUND] xref: Beilstein:1338702 {source="Beilstein"} xref: CAS:29428-58-8 {source="KEGG COMPOUND"} xref: KEGG:C10102 xref: KNApSAcK:C00006231 xref: LIPID_MAPS_instance:LMPK12110500 {source="LIPID MAPS"} xref: PMID:12591270 {source="Europe PMC"} xref: PMID:14667061 {source="Europe PMC"} xref: PMID:1484895 {source="Europe PMC"} xref: PMID:20184017 {source="Europe PMC"} xref: PMID:21111038 {source="Europe PMC"} xref: Reaxys:1338702 {source="Reaxys"} is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H30O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZLPSOQFIIQIIAX-VQVVXJKKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "610.51750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "610.15338" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:65585 name: carnosic acid namespace: chebi_ontology def: "An abietane diterpenoid that is abieta-8,11,13-triene substituted by hydroxy groups at positions 11 and 12 and a carboxy group at position 20. It is isolated from rosemary (Rosmarinus officinalis) and common sage (Salvia officinalis) and exhibits anti-angiogenic, antineoplastic, antioxidant and anti-HIV activity." [] subset: 3_STAR synonym: "(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-4a(2H)-carboxylic acid" RELATED [IUPAC] synonym: "11,12-dihydroxy-13-isopropylpodocarpa-8,11,13-trien-17-oic acid" RELATED [ChEBI] synonym: "11,12-dihydroxyabieta-8,11,13-trien-20-oic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Salvin" RELATED [ChemIDplus] xref: CAS:3650-09-7 {source="ChemIDplus"} xref: MetaCyc:CPD-18103 xref: PMID:11504768 {source="Europe PMC"} xref: PMID:17177234 {source="Europe PMC"} xref: PMID:22232247 {source="Europe PMC"} xref: PMID:22246562 {source="Europe PMC"} xref: PMID:22687582 {source="Europe PMC"} xref: PMID:22828666 {source="Europe PMC"} xref: PMID:26976595 {source="Europe PMC"} xref: PMID:27694001 {source="Europe PMC"} xref: PMID:27703160 {source="Europe PMC"} xref: PMID:27716981 {source="Europe PMC"} xref: PMID:27957651 {source="Europe PMC"} xref: PMID:28008719 {source="Europe PMC"} xref: PMID:28159594 {source="Europe PMC"} xref: PMID:28282784 {source="Europe PMC"} xref: PMID:28288941 {source="Europe PMC"} xref: PMID:28343998 {source="Europe PMC"} xref: PMID:28440400 {source="Europe PMC"} xref: PMID:28674855 {source="Europe PMC"} xref: PMID:28877257 {source="Europe PMC"} xref: PMID:28887507 {source="Europe PMC"} xref: PMID:28916593 {source="Europe PMC"} xref: PMID:28918123 {source="Europe PMC"} xref: PMID:29100552 {source="Europe PMC"} xref: PMID:8229021 {source="Europe PMC"} xref: Reaxys:2707918 {source="Reaxys"} xref: Wikipedia:Carnosic_acid is_a: CHEBI:23849 ! diterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H28O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QRYRORQUOLYVBU-VBKZILBWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "332.435" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "332.19876" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CC([C@]2([C@](C1)(C3=C(CC2)C=C(C(=C3O)O)C(C)C)C(=O)O)[H])(C)C" xsd:string [Term] id: CHEBI:6570 name: lupeol namespace: chebi_ontology alt_id: CHEBI:132397 def: "A pentacyclic triterpenoid that is lupane in which the hydrogen at the 3beta position is substituted by a hydroxy group. It occurs in the skin of lupin seeds, as well as in the latex of fig trees and of rubber plants. It is also found in many edible fruits and vegetables." [] subset: 3_STAR synonym: "(3beta)-lup-20(29)-en-3-ol" EXACT IUPAC_NAME [IUPAC] synonym: "beta-viscol" RELATED [ChemIDplus] synonym: "fagarasterol" RELATED [ChemIDplus] synonym: "lupeol" EXACT [UniProt] synonym: "monogynol B" RELATED [ChemIDplus] xref: CAS:545-47-1 {source="KEGG COMPOUND"} xref: CAS:545-47-1 {source="ChemIDplus"} xref: KEGG:C08628 xref: KNApSAcK:C00003749 xref: MetaCyc:CPD-90 xref: PMID:10930257 {source="Europe PMC"} xref: PMID:16445885 {source="Europe PMC"} xref: PMID:17107079 {source="Europe PMC"} xref: PMID:21118697 {source="Europe PMC"} xref: PMID:21467639 {source="Europe PMC"} xref: PMID:21712449 {source="Europe PMC"} xref: PMID:9883589 {source="Europe PMC"} xref: Pubchem:259846 {source="SUBMITTER"} xref: Reaxys:2063497 {source="Reaxys"} is_a: CHEBI:15889 ! sterol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H50O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MQYXUWHLBZFQQO-QGTGJCAVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "426.71740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "426.38617" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]" xsd:string [Term] id: CHEBI:65737 name: demethoxycurcumin namespace: chebi_ontology def: "A beta-diketone that is curcumin in which one of the methoxy groups is replaced by hydrogen. It is found in Curcuma zedoaria and Etlingera elatior." [] subset: 3_STAR synonym: "(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione" RELATED [ChEBI] synonym: "(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-hepta-1,6-diene-3,5-dione" RELATED [ChEBI] synonym: "(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione" EXACT IUPAC_NAME [IUPAC] synonym: "4-hydroxycinnamoyl(feroyl)methane" RELATED [ChemIDplus] synonym: "4-hydroxycinnamoyl(feruloyl)methane" RELATED [ChEBI] synonym: "BHCFM" RELATED [ChemIDplus] synonym: "curcuminII" RELATED [ChEBI] synonym: "demethoxycurcumin" EXACT [UniProt] synonym: "feruloyl-p-hydroxycinnnamoylmethane" RELATED [ChEBI] xref: CAS:22608-11-3 {source="KEGG COMPOUND"} xref: CAS:24939-17-1 {source="ChemIDplus"} xref: KEGG:C17742 xref: MetaCyc:CPD-12187 xref: PMID:12059141 {source="Europe PMC"} xref: PMID:15730265 {source="Europe PMC"} xref: PMID:17553917 {source="Europe PMC"} xref: PMID:18449507 {source="Europe PMC"} xref: PMID:18826228 {source="Europe PMC"} xref: PMID:19818349 {source="Europe PMC"} xref: PMID:22454662 {source="Europe PMC"} xref: PMID:22552297 {source="Europe PMC"} xref: Reaxys:5589254 {source="Reaxys"} is_a: CHEBI:26195 ! polyphenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H18O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HJTVQHVGMGKONQ-LUZURFALSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "338.35390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "338.11542" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(O)cc2)ccc1O" xsd:string [Term] id: CHEBI:6579 name: luteolin 7-O-(6-O-malonyl-beta-D-glucoside) namespace: chebi_ontology def: "A glycosyloxyflavone that is luteolin substituted by a 6-O-malonyl-beta-D-glucopyranosyl moiety at position 7 via glycosidic linkage." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Luteolin 7-O-(6''-malonylglucoside)" RELATED [KEGG_COMPOUND] synonym: "luteolin 7-O-(6-malonyl-beta-D-glucoside)" RELATED [ChEBI] synonym: "luteolin 7-O-(6-O-malonyl-β-D-glucoside)" RELATED [] synonym: "luteolin 7-O-beta-D-(6''-O-malonyl) glucopyranoside" RELATED [ChEBI] xref: CAS:98767-38-5 {source="KEGG COMPOUND"} xref: KEGG:C10103 xref: KNApSAcK:C00001067 xref: Reaxys:6554098 {source="Reaxys"} is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H22O14" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RNDGJCZQVKFBPI-ASDZUOGYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "534.42308" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "534.10096" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:6602 name: lycoxanthin namespace: chebi_ontology def: "A carotenol that is carotenol psi,psi-carotene substituted by a hydroxy group." [] subset: 3_STAR synonym: "Lycoxanthin" EXACT [KEGG_COMPOUND] synonym: "lycoxanthin" RELATED [] synonym: "psi,psi-caroten-1-ol" EXACT IUPAC_NAME [IUPAC] xref: AGR:IND89063819 {source="Europe PMC"} xref: Beilstein:1730300 {source="Beilstein"} xref: CAS:19891-74-8 {source="ChemIDplus"} xref: CAS:19891-74-8 {source="KEGG COMPOUND"} xref: KEGG:C08603 xref: KNApSAcK:C00003778 xref: LIPID_MAPS_instance:LMPR01070276 {source="LIPID MAPS"} xref: Patent:CN101828699 xref: Patent:US2007238793 xref: PMID:5099105 {source="Europe PMC"} xref: PMID:5112443 {source="Europe PMC"} xref: Reaxys:1730300 {source="Reaxys"} is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IFTRFNLCKUZSNG-SFEKFZNLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "552.87204" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "552.43312" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CO" xsd:string [Term] id: CHEBI:66046 name: 6-hydroxyluteolin 7-O-laminaribioside namespace: chebi_ontology def: "A glycosyloxyflavone that is 6-hydroxyluteolin attached to a beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. Isolated from Globularia cordifolia and Globularia alypum, it exhibits antioxidant activity." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxo-4H-chromen-7-yl 3-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "5,6,3',4'-tetrahydroxyflavone-7-O-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranoside" RELATED [ChEBI] xref: PMID:16124783 {source="Europe PMC"} xref: Reaxys:15769702 {source="Reaxys"} is_a: CHEBI:2197 ! 6-hydroxyluteolin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H30O17" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H30O17/c28-6-15-19(34)22(37)23(38)26(42-15)44-25-20(35)16(7-29)43-27(24(25)39)41-14-5-13-17(21(36)18(14)33)11(32)4-12(40-13)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2/t15-,16-,19-,20-,22+,23-,24-,25+,26+,27-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YNOSNIYDHUBEBU-HGKFCXGKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "626.51690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "626.14830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@@H](Oc2cc3oc(cc(=O)c3c(O)c2O)-c2ccc(O)c(O)c2)[C@@H]1O" xsd:string [Term] id: CHEBI:66103 name: jaceosidin namespace: chebi_ontology def: "A trihydroxyflavone that is flavone with hydroxy groups at positions 5, 7 and 4' and methoxy groups at positions 3' and 6. Isolated from Salvia tomentosa and Artemisia asiatica, it exhibits anti-allergic, anti-inflammatory and apoptosis inducing activties." [] subset: 3_STAR synonym: "4',5,7-trihydroxy-3',6-dimethoxyflavone" RELATED [ChEBI] synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-Benzopyran-4-one" RELATED [ChEBI] synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] xref: CAS:18085-97-7 {source="ChemIDplus"} xref: LIPID_MAPS_instance:LMPK12111235 {source="LIPID MAPS"} xref: Patent:CN102697767 xref: Patent:KR20060121623 xref: Patent:KR20090079608 xref: PMID:16450301 {source="Europe PMC"} xref: PMID:17404058 {source="Europe PMC"} xref: PMID:17404061 {source="Europe PMC"} xref: PMID:17996677 {source="Europe PMC"} xref: PMID:18769496 {source="Europe PMC"} xref: PMID:22619052 {source="Europe PMC"} xref: Reaxys:1265265 {source="Reaxys"} is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H14O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GLAAQZFBFGEBPS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "330.28890" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "330.07395" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(ccc1O)-c1cc(=O)c2c(O)c(OC)c(O)cc2o1" xsd:string [Term] id: CHEBI:66331 name: xanthohumol namespace: chebi_ontology def: "A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a prenyl group at position 3'. Isolated from Humulus lupulus, it induces apoptosis in human malignant glioblastoma cells." [] subset: 3_STAR synonym: "(2E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC] synonym: "2',4,4'-trihydroxy-6'-methoxy-3'-prenylchalcone" RELATED [ChEBI] xref: CAS:6754-58-1 {source="KEGG COMPOUND"} xref: CAS:6754-58-1 {source="ChemIDplus"} xref: HMDB:HMDB0037479 xref: KEGG:C16417 xref: KNApSAcK:C00007099 xref: LIPID_MAPS_instance:LMPK12120294 {source="LIPID MAPS"} xref: MetaCyc:CPD-7119 xref: Patent:EP2579862 xref: Patent:WO2009126320 xref: PMID:14670594 {source="Europe PMC"} xref: PMID:15550272 {source="Europe PMC"} xref: PMID:15679315 {source="Europe PMC"} xref: PMID:15723722 {source="Europe PMC"} xref: PMID:19634869 {source="Europe PMC"} xref: PMID:22111577 {source="Europe PMC"} xref: Reaxys:2226282 {source="Reaxys"} xref: Wikipedia:Xanthohumol is_a: CHEBI:23086 ! chalcones property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H22O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ORXQGKIUCDPEAJ-YRNVUSSQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "354.39640" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "354.14672" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)\\C=C\\c1ccc(O)cc1" xsd:string [Term] id: CHEBI:6636 name: magnesium dichloride namespace: chebi_ontology def: "A magnesium salt comprising of two chlorine atoms bound to a magnesium atom." [] subset: 3_STAR synonym: "[MgCl2]" RELATED [MolBase] synonym: "Magnesium chloride" RELATED [KEGG_COMPOUND] synonym: "Magnesium chloride anhydrous" RELATED [KEGG_COMPOUND] synonym: "magnesium dichloride" EXACT IUPAC_NAME [IUPAC] synonym: "Magnesiumchlorid" RELATED [ChEBI] synonym: "MgCl2" RELATED [IUPAC] xref: CAS:7786-30-3 {source="KEGG COMPOUND"} xref: CAS:7786-30-3 {source="ChemIDplus"} xref: CAS:7786-30-3 {source="NIST Chemistry WebBook"} xref: Gmelin:9305 {source="Gmelin"} xref: KEGG:C07755 xref: MolBase:1868 xref: Reaxys:8128169 {source="Reaxys"} is_a: CHEBI:190297 ! inorganic magnesium salt is_a: CHEBI:36093 ! inorganic chloride property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cl2Mg" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TWRXJAOTZQYOKJ-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "95.21040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "93.92275" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Mg++].[Cl-].[Cl-]" xsd:string [Term] id: CHEBI:66395 name: miquelianin namespace: chebi_ontology def: "A quercetin O-glycoside that consists of quercetin attached to a beta-D-glucuronopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Salvia and Phaseolus vulgaris, it exhibits antioxidant and antidepressant activities." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC] synonym: "miquelianin" RELATED [] synonym: "quercetin 3-O-glucuronide" RELATED [HMDB] synonym: "quercetin-3-O-beta-D-glucuronopyranoside" RELATED [ChEBI] synonym: "quercetin-3-O-glucoronoside" RELATED [ChEBI] synonym: "quercituron" RELATED [ChemIDplus] xref: CAS:22688-79-5 {source="ChemIDplus"} xref: HMDB:HMDB0029212 xref: LIPID_MAPS_instance:LMPK12112173 {source="LIPID MAPS"} xref: PMID:10479312 {source="Europe PMC"} xref: PMID:11809447 {source="Europe PMC"} xref: PMID:14735439 {source="Europe PMC"} xref: PMID:15742803 {source="Europe PMC"} xref: PMID:16521111 {source="Europe PMC"} xref: PMID:18618463 {source="Europe PMC"} xref: Reaxys:72004 {source="Reaxys"} xref: Wikipedia:Miquelianin is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H18O13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DUBCCGAQYVUYEU-ZUGPOPFOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "478.35980" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "478.07474" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:6650 name: malic acid namespace: chebi_ontology def: "A 2-hydroxydicarboxylic acid that is succinic acid in which one of the hydrogens attached to a carbon is replaced by a hydroxy group." [] subset: 3_STAR synonym: "2-Hydroxybutanedioic acid" RELATED [KEGG_COMPOUND] synonym: "2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-Hydroxyethane-1,2-dicarboxylic acid" RELATED [HMDB] synonym: "2-Hydroxysuccinic acid" RELATED [HMDB] synonym: "Aepfelsaeure" RELATED [ChEBI] synonym: "alpha-hydroxysuccinic acid" RELATED [HMDB] synonym: "apple acid" RELATED [NIST_Chemistry_WebBook] synonym: "DL-Malic acid" RELATED [HMDB] synonym: "E296" RELATED [ChEBI] synonym: "H2mal" RELATED [IUPAC] synonym: "hydroxybutanedioic acid" RELATED [NIST_Chemistry_WebBook] synonym: "hydroxysuccinic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Malic acid" EXACT [KEGG_COMPOUND] xref: Beilstein:1723539 {source="Beilstein"} xref: CAS:6915-15-7 {source="ChemIDplus"} xref: CAS:6915-15-7 {source="NIST Chemistry WebBook"} xref: Gmelin:3325 {source="Gmelin"} xref: HMDB:HMDB0000744 xref: KEGG:C00711 xref: KEGG:D04843 xref: MetaCyc:RS-Malate xref: PMID:15767321 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17896933 {source="Europe PMC"} xref: PMID:19743855 {source="Europe PMC"} xref: PMID:22411507 {source="Europe PMC"} xref: PPDB:1352 xref: Reaxys:1723539 {source="Reaxys"} xref: Wikipedia:Malic_acid is_a: CHEBI:64709 ! organic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BJEPYKJPYRNKOW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "134.08744" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "134.02152" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(CC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:6674 name: malvidin namespace: chebi_ontology def: "An anthocyanidin cation that is delphinidin carrying methyl substituents at positions 3' and 5'." [] subset: 3_STAR synonym: "3',5'-Dimethoxy-3,4',5,7-tetrahydroxyflavylium acid anion" RELATED [ChemIDplus] synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium" EXACT IUPAC_NAME [IUPAC] synonym: "Malvidin" EXACT [KEGG_COMPOUND] xref: Beilstein:1691742 {source="ChemIDplus"} xref: CAS:10463-84-0 {source="ChemIDplus"} xref: KEGG:C08716 xref: KNApSAcK:C00020647 xref: LIPID_MAPS_instance:LMPK12010004 {source="LIPID MAPS"} xref: MetaCyc:CPD-15051 xref: PMID:23755222 {source="Europe PMC"} xref: Reaxys:1691742 {source="Reaxys"} xref: Wikipedia:Malvidin is_a: CHEBI:47916 ! flavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H15O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KZMACGJDUUWFCH-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "331.29680" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "331.08123" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O" xsd:string [Term] id: CHEBI:66773 name: (2S)-poncirin namespace: chebi_ontology alt_id: CHEBI:8332 def: "A flavanone glycoside that is 4'-methoxy-5,7-dihydroxyflavanone attached to a neohesperidose (alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose) residue via a glycosidic linkage. It has been isolated from the fruits of Poncirus trifoliata and exhibits inhibitory activity against liopolysaccharide (LPS)-induced prostaglandin E2 and interleukin-6 (IL-6) production." [] subset: 3_STAR synonym: "(2S)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Citrifolioside" RELATED [HMDB] synonym: "Isosakuranetin 7-O-neohesperidoside" RELATED [KEGG_COMPOUND] synonym: "Isosakuranetin-7-O-beta-D-neohesperidoside" RELATED [HMDB] synonym: "poncirin" RELATED [] xref: AGR:IND500894135 {source="Europe PMC"} xref: CAS:14941-08-3 {source="ChemIDplus"} xref: CAS:14941-08-3 {source="KEGG COMPOUND"} xref: HMDB:HMDB0037487 xref: KEGG:C09830 xref: KNApSAcK:C00000995 xref: PMID:17666859 {source="Europe PMC"} xref: Reaxys:74301 {source="Reaxys"} xref: Wikipedia:Poncirin is_a: CHEBI:27552 ! 4'-methoxy-5,7-dihydroxyflavanone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H34O14" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NLAWPKPYBMEWIR-SKYQDXIQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "594.56120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "594.19486" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1" xsd:string [Term] id: CHEBI:6698 name: (-)-matairesinol namespace: chebi_ontology alt_id: CHEBI:43819 alt_id: CHEBI:65005 def: "A lignan that is gamma-butyrolactone in which the 3 and 4 positions are substituted by 4-hydroxy-3-methoxybenzyl groups (the 3R,4R-diastereomer)." [] subset: 3_STAR synonym: "(-)-matairesinol" EXACT [UniProt] synonym: "(3R,4R)-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "3R,4R-Bis((4-hydroxy-3-methoxyphenyl)methyl)dihydro-2(3H)-furanone" RELATED [ChemIDplus] synonym: "Artigenin congener" RELATED [DrugBank] synonym: "Matairesinol" RELATED [KEGG_COMPOUND] xref: CAS:580-72-3 {source="KEGG COMPOUND"} xref: CAS:580-72-3 {source="ChemIDplus"} xref: Chemspider:106491 xref: DrugBank:DB04200 xref: KEGG:C10682 xref: KNApSAcK:C00000606 xref: MetaCyc:CPD-8912 {source="SUBMITTER"} xref: PDBeChem:MAX xref: PMID:15653677 {source="SUBMITTER"} xref: PMID:19935713 {source="Europe PMC"} xref: PMID:20734328 {source="Europe PMC"} xref: PMID:21315909 {source="Europe PMC"} xref: PMID:21522091 {source="Europe PMC"} xref: PMID:21597179 {source="Europe PMC"} xref: PMID:21736835 {source="Europe PMC"} xref: PMID:22037685 {source="Europe PMC"} xref: PMID:22113872 {source="Europe PMC"} xref: PMID:22396124 {source="Europe PMC"} xref: PMID:22483751 {source="Europe PMC"} xref: PMID:22646817 {source="Europe PMC"} xref: Reaxys:93883 {source="Reaxys"} xref: Wikipedia:Matairesinol is_a: CHEBI:26195 ! polyphenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H22O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MATGKVZWFZHCLI-LSDHHAIUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "358.390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "358.14164" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC=C1O" xsd:string [Term] id: CHEBI:6699) name: Matricin is_a: CHEBI:26658 ! sesquiterpenoid [Term] id: CHEBI:67016 name: tetrahydrofolate namespace: chebi_ontology def: "A folate obtained by deprotonation of any tetrahydrofolic acid." [] subset: 3_STAR synonym: "tetrahydrofolate anion" RELATED [ChEBI] synonym: "tetrahydrofolate anions" RELATED [ChEBI] synonym: "tetrahydrofolates" RELATED [ChEBI] is_a: CHEBI:176842 ! vitamin B9 [Term] id: CHEBI:67188 name: 9-cis-beta-carotene namespace: chebi_ontology def: "A carotenoid having the structure of beta-carotene but with a cis double bond at the 9,10-position." [] subset: 3_STAR synonym: "(9Z)-beta-carotene" RELATED [ChEBI] synonym: "9-cis-beta,beta-carotene" EXACT IUPAC_NAME [IUPAC] synonym: "9-cis-beta-carotene" EXACT [UniProt] synonym: "9-cis-β-carotene" RELATED [] synonym: "beta-carotene-cis" EXACT [] synonym: "neo-beta-carotene U" RELATED [ChEBI] xref: KEGG:C20484 xref: MetaCyc:CPD-14646 xref: PMID:11779551 {source="Europe PMC"} xref: PMID:15607227 {source="Europe PMC"} xref: PMID:16356710 {source="Europe PMC"} xref: PMID:18052099 {source="Europe PMC"} xref: PMID:19053383 {source="Europe PMC"} xref: PMID:19562494 {source="Europe PMC"} xref: PMID:19955196 {source="Europe PMC"} xref: PMID:20359248 {source="Europe PMC"} xref: PMID:22422982 {source="SUBMITTER"} xref: PMID:29666392 {source="Europe PMC"} xref: PMID:7666004 {source="Europe PMC"} xref: PMID:7762525 {source="Europe PMC"} xref: PMID:7769976 {source="Europe PMC"} xref: PMID:8053676 {source="Europe PMC"} xref: PMID:8694017 {source="Europe PMC"} is_a: CHEBI:17579 ! beta-carotene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OENHQHLEOONYIE-BVZAMQQESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "536.87260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "536.43820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(/C=C/C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" xsd:string [Term] id: CHEBI:67244 name: (-)-lariciresinol namespace: chebi_ontology def: "A lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2R,3S,4S-diastereomer)." [] subset: 3_STAR synonym: "(-)-lariciresinol" EXACT [UniProt] synonym: "(−)-lariciresinol" RELATED [] synonym: "4-[(2R,3S,4S)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC] synonym: "Lariciresinol" RELATED [ChemIDplus] xref: CAS:83327-19-9 {source="ChemIDplus"} xref: MetaCyc:CPD-8908 {source="SUBMITTER"} xref: PMID:21679690 {source="Europe PMC"} xref: PMID:22218086 {source="Europe PMC"} xref: PMID:22466741 {source="Europe PMC"} xref: PMID:8262939 {source="SUBMITTER"} xref: Reaxys:5622895 {source="Reaxys"} is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H24O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MHXCIKYXNYCMHY-SXGZJXTBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "360.40100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "360.15729" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(C[C@@H]2CO[C@H]([C@@H]2CO)c2ccc(O)c(OC)c2)ccc1O" xsd:string [Term] id: CHEBI:67246 name: (+)-lariciresinol namespace: chebi_ontology def: "A lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2S,3R,4R-diastereomer)." [] subset: 3_STAR synonym: "(+)-lariciresinol" EXACT [UniProt] synonym: "4-[(2S,3R,4R)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC] synonym: "Lariciresinol" RELATED [ChemIDplus] xref: CAS:27003-73-2 {source="KEGG COMPOUND"} xref: CAS:83327-19-9 {source="ChemIDplus"} xref: KEGG:C10646 xref: KNApSAcK:C00000602 xref: MetaCyc:CPD-8907 {source="SUBMITTER"} xref: PMID:21138310 {source="Europe PMC"} xref: PMID:21679690 {source="Europe PMC"} xref: PMID:21973054 {source="Europe PMC"} xref: PMID:22218086 {source="Europe PMC"} xref: PMID:8262939 {source="SUBMITTER"} xref: Wikipedia:Lariciresinol is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H24O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MHXCIKYXNYCMHY-AUSJPIAWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "360.40100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "360.15729" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c2ccc(O)c(OC)c2)ccc1O" xsd:string [Term] id: CHEBI:67347 name: (+)-pisatin namespace: chebi_ontology alt_id: CHEBI:8250 def: "A member of the class of pterocarpans that is the 3-O-methyl ether of (+)-6a-hydroxymaackiain (the 6aR,12aR stereoisomer). A phytoalexin found in pods of garden peas (Pisum sativum) and other plants of the pea family, including Tephrosia candida." [] subset: 3_STAR synonym: "(+)-pisatin" EXACT [UniProt] synonym: "(6aR,12aR)-3-methoxy-6H-[1.3]-dioxolo[5,6][1]benzofuro[3,2-c]chromen-6a(12aH)-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(6aR,cis)-3-methoxy-6H-(1,3)dioxolo(3,2-c)(1)benzopyran-6a(12aH)-ol" RELATED [ChemIDplus] synonym: "(6aR,cis)-6a-hydroxy-3-methoxy-8,9-methylenedioxy peterocarpan" RELATED [ChEBI] synonym: "6a-hydroxy-3-methoxy-8,9-methylenedioxypterocarpan" RELATED [ChEBI] synonym: "Pisatin" RELATED [KEGG_COMPOUND] xref: CAS:469-01-2 {source="ChemIDplus"} xref: CAS:469-01-2 {source="KEGG COMPOUND"} xref: HMDB:HMDB0033732 xref: KEGG:C10516 xref: KNApSAcK:C00000651 xref: LIPID_MAPS_instance:LMPK12070126 {source="LIPID MAPS"} xref: MetaCyc:CPD-3944 xref: PMID:13734533 {source="Europe PMC"} xref: PMID:17707445 {source="Europe PMC"} xref: PMID:21510635 {source="Europe PMC"} xref: Reaxys:5856502 {source="Reaxys"} is_a: CHEBI:26377 ! pterocarpans property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H14O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LZMRDTLRSDRUSU-SJORKVTESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "314.28950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "314.07904" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12Oc3cc4OCOc4cc3[C@@]1(O)COc1cc(OC)ccc21" xsd:string [Term] id: CHEBI:67486 name: quercetin 3-O-beta-D-galactopyranoside namespace: chebi_ontology alt_id: CHEBI:5836 def: "A quercetin O-glycoside that is quercetin with a beta-D-galactosyl residue attached at position 3. Isolated from Artemisia capillaris, it exhibits hepatoprotective activity." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Hyperin" RELATED [KEGG_COMPOUND] synonym: "Hyperoside" RELATED [ChemIDplus] synonym: "Quercetin 3-galactoside" RELATED [KEGG_COMPOUND] synonym: "quercetin 3-O-galactoside" RELATED [ChEBI] synonym: "quercetin 3-O-β-D-galactopyranoside" RELATED [] xref: CAS:482-36-0 {source="ChemIDplus"} xref: HMDB:HMDB0030775 xref: KEGG:C10073 xref: KNApSAcK:C00005372 xref: LINCS:LSM-5907 xref: LIPID_MAPS_instance:LMPK12112041 {source="LIPID MAPS"} xref: PMID:21428416 {source="Europe PMC"} xref: PMID:22324400 {source="Europe PMC"} xref: PMID:23220618 {source="Europe PMC"} xref: PMID:23291593 {source="Europe PMC"} xref: PMID:23835282 {source="Europe PMC"} xref: PMID:24173369 {source="Europe PMC"} xref: Reaxys:100990 {source="Reaxys"} xref: Wikipedia:Hyperoside is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H20O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OVSQVDMCBVZWGM-DTGCRPNFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "464.37630" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "464.09548" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:67939 name: erythrodiol namespace: chebi_ontology def: "A pentacyclic triterpenoid that is beta-amyrin in which one of the hydrogens of the methyl group at position 28 has been replaced by a hydroxy group. It is a plant metabolite found in olive oil as well as in Rhododendron ferrugineum and other Rhododendron species." [] subset: 3_STAR synonym: "(3beta)-olean-12-ene-3,28-diol" RELATED [ChemIDplus] synonym: "3beta,28-dihydroxy-ole-12-ene" RELATED [ChEBI] synonym: "3beta-erythrodiol" RELATED [MetaCyc] synonym: "erythrodiol" EXACT [UniProt] synonym: "erythrodiol" RELATED [] synonym: "olean-12-ene-3beta,28-diol" EXACT IUPAC_NAME [IUPAC] synonym: "oleanolic alcohol" RELATED [ChEBI] xref: AGR:IND21806547 {source="Europe PMC"} xref: AGR:IND43745334 {source="Europe PMC"} xref: CAS:545-48-2 {source="ChemIDplus"} xref: HMDB:HMDB0002360 xref: KNApSAcK:C00019065 xref: MetaCyc:CPD-14499 xref: PMID:15522132 {source="Europe PMC"} xref: PMID:18384095 {source="Europe PMC"} xref: PMID:21443171 {source="Europe PMC"} xref: PMID:23587059 {source="Europe PMC"} xref: Reaxys:2340203 {source="Reaxys"} is_a: CHEBI:36615 ! triterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H50O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PSZDOEIIIJFCFE-OSQDELBUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "442.71680" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "442.38108" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1" xsd:string [Term] id: CHEBI:67991 name: (20S)-ginsenoside Rg3 namespace: chebi_ontology def: "A ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranosyl-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position." [] subset: 3_STAR synonym: "(20S)-ginsenoside Rg3" EXACT [UniProt] synonym: "(20S)-propanaxadiol" RELATED [ChemIDplus] synonym: "(3beta,12beta)-12,20-dihydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "20S-propanaxadiol" RELATED [ChemIDplus] synonym: "dammar-24-ene-12beta,20-diol, 3-beta-((2-O-beta-D-glucopyranosyl-beta-D-glucopyransoyl)oxy)-" RELATED [ChemIDplus] synonym: "ginsenoside Rg3" RELATED [ChEBI] synonym: "ginsenoside Rg3" RELATED [ChemIDplus] xref: CAS:14197-60-5 {source="ChemIDplus"} xref: HMDB:HMDB0039546 xref: MetaCyc:CPD-12102 xref: PMID:18256474 {source="Europe PMC"} xref: PMID:21417387 {source="Europe PMC"} xref: PMID:21987607 {source="Europe PMC"} xref: PMID:22253055 {source="Europe PMC"} xref: PMID:22310172 {source="Europe PMC"} xref: PMID:22366885 {source="Europe PMC"} xref: PMID:22406998 {source="Europe PMC"} xref: PMID:22427454 {source="Europe PMC"} xref: PMID:22454193 {source="Europe PMC"} xref: PMID:22922739 {source="Europe PMC"} xref: PMID:22975507 {source="Europe PMC"} xref: PMID:23053497 {source="Europe PMC"} xref: PMID:23054007 {source="Europe PMC"} xref: PMID:23074894 {source="Europe PMC"} xref: PMID:23628402 {source="Europe PMC"} xref: PMID:23649337 {source="Europe PMC"} xref: PMID:23717166 {source="Europe PMC"} xref: PMID:23750847 {source="Europe PMC"} xref: PMID:23766864 {source="Europe PMC"} xref: PMID:23783960 {source="Europe PMC"} xref: PMID:23790926 {source="Europe PMC"} xref: Reaxys:5720812 {source="Reaxys"} is_a: CHEBI:36615 ! triterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C42H72O13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RWXIFXNRCLMQCD-JBVRGBGGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "785.01330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "784.49729" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C" xsd:string [Term] id: CHEBI:68329 name: syringic acid namespace: chebi_ontology alt_id: CHEBI:9379 def: "A dimethoxybenzene that is 3,5-dimethyl ether derivative of gallic acid." [] subset: 3_STAR synonym: "3,5-dimethoxy-4-hydroxybenzoic acid" RELATED [] synonym: "4-hydroxy-3,5-dimethoxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Cedar acid" RELATED [ChEBI] synonym: "Gallic acid 3,5-dimethyl ether" RELATED [KEGG_COMPOUND] xref: CAS:530-57-4 {source="ChemIDplus"} xref: CAS:530-57-4 {source="KEGG COMPOUND"} xref: KEGG:C10833 xref: KNApSAcK:C00002674 xref: LINCS:LSM-19009 xref: PMID:21192716 {source="Europe PMC"} xref: PMID:21261296 {source="Europe PMC"} xref: Reaxys:2115262 {source="Reaxys"} xref: Wikipedia:Syringic_acid is_a: CHEBI:24676 ! hydroxybenzoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JMSVCTWVEWCHDZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "198.17270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "198.05282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(cc(OC)c1O)C(O)=O" xsd:string [Term] id: CHEBI:68352 name: quercetin 3-O-beta-D-glucopyranoside namespace: chebi_ontology def: "A quercetin O-glucoside that is quercetin with a beta-D-glucosyl residue attached at position 3. Isolated from Lepisorus contortus, it exhibits antineoplastic activityand has been found to decrease the rate of polymerization and sickling of red blood cells" [] subset: 3_STAR synonym: "2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [KEGG_COMPOUND] synonym: "2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChEBI] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "isoquercetin" RELATED [ChEBI] synonym: "Isoquercitrin" RELATED [KEGG_COMPOUND] synonym: "Isotrifoliin" RELATED [KEGG_COMPOUND] synonym: "quercetin 3-O-β-D-glucopyranoside" RELATED [] xref: CAS:21637-25-2 {source="KEGG COMPOUND"} xref: CAS:482-35-9 {source="ChemIDplus"} xref: HMDB:HMDB0037362 xref: KEGG:C05623 xref: KNApSAcK:C00005373 xref: LINCS:LSM-5818 xref: PDBeChem:HW2 xref: PMID:21261296 {source="Europe PMC"} xref: PMID:23856528 {source="Europe PMC"} xref: PMID:28702430 {source="Europe PMC"} xref: PMID:29141065 {source="Europe PMC"} xref: PMID:29317330 {source="Europe PMC"} xref: PMID:29852784 {source="Europe PMC"} xref: PMID:30365939 {source="Europe PMC"} xref: PMID:30652973 {source="Europe PMC"} xref: PMID:30817903 {source="Europe PMC"} xref: PMID:31063809 {source="Europe PMC"} xref: PMID:31271108 {source="Europe PMC"} xref: PMID:31315526 {source="Europe PMC"} xref: PMID:31441715 {source="Europe PMC"} xref: PMID:31500646 {source="Europe PMC"} xref: PMID:31577306 {source="Europe PMC"} xref: PMID:31639004 {source="Europe PMC"} xref: PMID:31677037 {source="Europe PMC"} xref: PMID:31679851 {source="Europe PMC"} xref: PMID:31712059 {source="Europe PMC"} xref: PMID:31715232 {source="Europe PMC"} xref: PMID:31844103 {source="Europe PMC"} xref: PMID:31870463 {source="Europe PMC"} xref: Reaxys:100989 {source="Reaxys"} xref: Wikipedia:Isoquercetin is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H20O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OVSQVDMCBVZWGM-QSOFNFLRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "464.379" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "464.09548" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:68428 name: maltitol namespace: chebi_ontology def: "An alpha-D-glucoside consisting of D-glucitol having an alpha-D-glucosyl residue attached at the 4-position. Used as a sugar substitute." [] subset: 3_STAR synonym: "(2S,3R,4R,5R)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexane-1,2,3,5,6-pentol" RELATED [IUPAC] synonym: "4-O-alpha-D-glucopyranosyl-D-glucitol" RELATED [IUPAC] synonym: "alpha-D-Glc-(1->4)-D-Glc-ol" RELATED [ChEBI] synonym: "alpha-D-Glcp-(1->4)-D-Glc-ol" RELATED [ChEBI] synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucitol" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-D-glucosyl-(1->4)-D-glucitol" RELATED [ChEBI] synonym: "D-Maltitol" RELATED [ChemIDplus] synonym: "WURCS=2.0/2,2,1/[h2122h][a2122h-1a_1-5]/1-2/a4-b1" RELATED [GlyTouCan] xref: CAS:585-88-6 {source="ChemIDplus"} xref: GlyGen:G24381FI xref: GlyTouCan:G24381FI xref: HMDB:HMDB0002928 xref: KEGG:D04845 xref: MetaCyc:CPD-3609 xref: PMID:15063216 {source="Europe PMC"} xref: PMID:20370946 {source="Europe PMC"} xref: PMID:20465435 {source="Europe PMC"} xref: PMID:21179684 {source="Europe PMC"} xref: PMID:21481716 {source="Europe PMC"} xref: PMID:21834103 {source="Europe PMC"} xref: PMID:21951305 {source="Europe PMC"} xref: PMID:22585934 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: Reaxys:89983 {source="Reaxys"} xref: Wikipedia:Maltitol is_a: CHEBI:26191 ! polyol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H24O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VQHSOMBJVWLPSR-WUJBLJFYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "344.31240" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "344.13186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO" xsd:string [Term] id: CHEBI:68465 name: 2,6-dihydroxybenzoic acid namespace: chebi_ontology def: "A dihydroxybenzoic acid having the two hydroxy groups at the C-2 and C-6 positions." [] subset: 3_STAR synonym: "2,6-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2,6-dihydroxybenzoic acid" RELATED [] synonym: "6-Hydroxysalicylic acid" RELATED [ChemIDplus] synonym: "gamma-Resorcylic acid" RELATED [ChemIDplus] xref: CAS:303-07-1 {source="ChemIDplus"} xref: HMDB:HMDB0013676 xref: MetaCyc:CPD-8816 xref: PDBeChem:GRE xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:2209755 {source="Reaxys"} xref: Wikipedia:2\,6-Dihydroxybenzoic_acid is_a: CHEBI:24676 ! hydroxybenzoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AKEUNCKRJATALU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.12010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.02661" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1c(O)cccc1O" xsd:string [Term] id: CHEBI:69304 name: cinnamtannin B-1 namespace: chebi_ontology def: "A proanthocyanidin found in Cinnamomum cassia and Cinnamomum zeylanicum." [] subset: 3_STAR synonym: "(2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol" EXACT IUPAC_NAME [IUPAC] synonym: "cinnamtannin B-1" RELATED [] xref: KEGG:C17631 xref: PMID:21875098 {source="Europe PMC"} xref: Reaxys:4227704 {source="Reaxys"} is_a: CHEBI:166895 ! procyanidin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C45H36O18" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BYSRPHRKESMCPO-LQNPQWRQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "864.75650" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "864.19016" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:69437 name: orobol namespace: chebi_ontology alt_id: CHEBI:7786 def: "A member of the class of 7-hydroxyisoflavones which consists of isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4'. It has been isolated from the mycelia of Cordyceps sinensis." [] subset: 3_STAR synonym: "3',4',5,7-tetrahydroxyisoflavone" RELATED [ChEBI] synonym: "3'-hydroxygenistein" RELATED [ChEBI] synonym: "3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "5,7-dihydroxy-3-(3,4-dihydroxyphenyl)-4-1H-benzopyran-4-one" RELATED [ChemIDplus] synonym: "isoluteolin" RELATED [ChemIDplus] synonym: "norsantal" RELATED [LIPID_MAPS] synonym: "orobol" RELATED [] synonym: "santol" RELATED [ChEBI] xref: CAS:480-23-9 {source="ChemIDplus"} xref: CAS:480-23-9 {source="KEGG COMPOUND"} xref: HMDB:HMDB0041658 xref: KEGG:C10510 xref: KNApSAcK:C00002554 xref: LIPID_MAPS_instance:LMPK12050251 {source="LIPID MAPS"} xref: PMID:1734888 {source="Europe PMC"} xref: PMID:19637114 {source="Europe PMC"} xref: PMID:21312307 {source="Europe PMC"} xref: PMID:21848266 {source="Europe PMC"} xref: PMID:23698223 {source="Europe PMC"} xref: Reaxys:292790 {source="Reaxys"} xref: Wikipedia:Orobol is_a: CHEBI:38755 ! hydroxyisoflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IOYHCQBYQJQBSK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "286.23630" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.04774" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc(O)c2c(c1)occ(-c1ccc(O)c(O)c1)c2=O" xsd:string [Term] id: CHEBI:69581 name: Paeonol namespace: chebi_ontology alt_id: CHEBI:7890 subset: 2_STAR synonym: "1-(2-Hydroxy-4-methoxyphenyl)ethanone" RELATED [ChEBI] synonym: "4-O-Methylresacetophenone" RELATED [ChEBI] synonym: "Paeonol" EXACT [KEGG_COMPOUND] xref: CAS:552-41-0 {source="KEGG COMPOUND"} xref: CAS:552-41-0 {source="ChemIDplus"} xref: KEGG:C10712 xref: KNApSAcK:C00002704 xref: LINCS:LSM-24937 xref: PMID:21954959 {source="Europe PMC"} is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UILPJVPSNHJFIK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "166.17390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.06299" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(C(C)=O)c(O)c1" xsd:string [Term] id: CHEBI:70082 name: myricitrin namespace: chebi_ontology alt_id: CHEBI:7054 def: "A glycosyloxyflavone that consists of myricetin attached to a alpha-L-rhamnopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Myrica cerifera, it exhibits anti-allergic activity." [] subset: 3_STAR synonym: "3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-benzopyran-4-one" RELATED [ChEBI] synonym: "5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "myricetin 3-O-alpha-L-rhamnopyranoside" RELATED [ChEBI] synonym: "Myricetin 3-O-rhamnoside" RELATED [KEGG_COMPOUND] synonym: "Myricitrin" EXACT [KEGG_COMPOUND] synonym: "Myricitroside" RELATED [ChemIDplus] xref: CAS:17912-87-7 {source="ChemIDplus"} xref: CAS:17912-87-7 {source="KEGG COMPOUND"} xref: HMDB:HMDB0034360 xref: KEGG:C10108 xref: KNApSAcK:C00005730 xref: LIPID_MAPS_instance:LMPK12112436 {source="LIPID MAPS"} xref: Patent:US2012015090 xref: Patent:WO2010110334 xref: PMID:21141876 {source="Europe PMC"} xref: PMID:21315136 {source="Europe PMC"} xref: PMID:21328132 {source="Europe PMC"} xref: PMID:21689712 {source="Europe PMC"} xref: PMID:23123269 {source="Europe PMC"} xref: PMID:23265454 {source="Europe PMC"} xref: Reaxys:69806 {source="Reaxys"} xref: Wikipedia:Myricitrin is_a: CHEBI:18152 ! myricetin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H20O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DCYOADKBABEMIQ-OWMUPTOHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "464.37630" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "464.09548" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:70253 name: 4'-O-methylepigallocatechin namespace: chebi_ontology subset: 2_STAR synonym: "(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" RELATED [ChEBI] synonym: "Ourateacatechin" RELATED [ChEBI] xref: PMID:21080642 {source="Europe PMC"} is_a: CHEBI:23053 ! catechin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H16O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ITDYPNOEEHONAH-UKRRQHHQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "320.29400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "320.08960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1O" xsd:string [Term] id: CHEBI:70254 name: 3'-O-methylepicatechin namespace: chebi_ontology subset: 2_STAR synonym: "(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" RELATED [ChEBI] synonym: "Symplocosidin" RELATED [ChEBI] xref: HMDB:HMDB0029175 xref: PMID:21080642 {source="Europe PMC"} is_a: CHEBI:23053 ! catechin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H16O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NJHJXXLBWQXMRO-CZUORRHYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "304.29460" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "304.09469" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(ccc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1O" xsd:string [Term] id: CHEBI:70255 name: (-)-epicatechin-3-O-gallate namespace: chebi_ontology def: "A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin. A natural product found in Parapiptadenia rigida." [] subset: 3_STAR synonym: "(-)-cis-3,3',4',5,7-pentahydroxyflavane 3-gallate" RELATED [HMDB] synonym: "3-gallate(-)-epicatechol" RELATED [HMDB] synonym: "3-O-galloylepicatechin" RELATED [HMDB] synonym: "[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate" EXACT IUPAC_NAME [IUPAC] synonym: "ECG" RELATED [HMDB] synonym: "Teatannin" RELATED [HMDB] xref: AGR:IND43993834 {source="Europe PMC"} xref: CAS:1257-08-5 {source="ChemIDplus"} xref: HMDB:HMDB0037944 xref: LINCS:LSM-3115 xref: PMID:18560275 {source="Europe PMC"} xref: PMID:21080642 {source="Europe PMC"} xref: Reaxys:65603 {source="Reaxys"} xref: Wikipedia:Epicatechin_gallate is_a: CHEBI:23053 ! catechin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H18O10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LSHVYAFMTMFKBA-TZIWHRDSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "442.37230" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "442.09000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:70256 name: 4'-O-methylepigallocatechin-3-O-gallate namespace: chebi_ontology subset: 2_STAR synonym: "[(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate" RELATED [ChEBI] xref: PMID:21080642 {source="Europe PMC"} is_a: CHEBI:23053 ! catechin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H20O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H20O11/c1-32-22-16(28)2-9(3-17(22)29)21-19(8-12-13(25)6-11(24)7-18(12)33-21)34-23(31)10-4-14(26)20(30)15(27)5-10/h2-7,19,21,24-30H,8H2,1H3/t19-,21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NPUWDJQZPQKPAA-TZIWHRDSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "472.39830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "472.10056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1" xsd:string [Term] id: CHEBI:7037 name: Mutatochrome namespace: chebi_ontology subset: 2_STAR synonym: "Citroxanthin" RELATED [KEGG_COMPOUND] synonym: "Mutatochrome" EXACT [KEGG_COMPOUND] synonym: "Mutatochrome" RELATED [] xref: CAS:515-06-0 {source="KEGG COMPOUND"} xref: HMDB:HMDB0036869 xref: KEGG:C08605 xref: KNApSAcK:C00003779 is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GFPJSSAOISEBQL-FZKBJVJCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "552.874" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "552.43312" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C1OC2(C)CCCC(C)(C)C2=C1" xsd:string [Term] id: CHEBI:7044 name: myoglobin namespace: chebi_ontology comment: Further classification will be integrated for this class subset: 3_STAR synonym: "Myoglobin" EXACT [KEGG_COMPOUND] synonym: "vertebrate myoglobin" RELATED [COMe] xref: COMe:PRX000322 xref: KEGG:C05782 is_a: CHEBI:36080 ! protein [Term] id: CHEBI:70824 name: m-hydroxyhippuric acid namespace: chebi_ontology def: "An N-acylglycine that is hippuric acid (N-benzoylglycine) substituted at position 3 on the phenyl ring by a hydroxy group." [] subset: 3_STAR synonym: "2-[(3-hydroxyphenyl)formamido]acetic acid" RELATED [DrugBank] synonym: "3-hydroxybenzoylglycine" RELATED [HMDB] synonym: "3-hydroxyhippuric acid" RELATED [HMDB] synonym: "[(3-hydroxybenzoyl)amino]acetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "N-(3-hydroxybenzoyl)glycine" EXACT IUPAC_NAME [IUPAC] xref: CAS:1637-75-8 {source="ChemIDplus"} xref: DrugBank:DB07069 xref: HMDB:HMDB0006116 xref: PDBeChem:3XH xref: PMID:13295242 {source="Europe PMC"} xref: PMID:22372405 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:2110259 {source="Reaxys"} is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H9NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XDOFWFNMYJRHEW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "195.17210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "195.05316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CNC(=O)c1cccc(O)c1" xsd:string [Term] id: CHEBI:71045 name: bisdemethoxycurcumin namespace: chebi_ontology def: "A beta-diketone that is methane in which two of the hydrogens are substituted by 4-hydroxycinnamoyl groups." [] subset: 3_STAR synonym: "(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione" EXACT IUPAC_NAME [IUPAC] synonym: "1,7-Bis(4-hydroxyphenyl)-1,6-Heptadiene-3,5-dione" RELATED [HMDB] synonym: "Bis(4-hydroxycinnamoyl)methane" RELATED [ChemIDplus] synonym: "Bis(p-hydroxycinnamoyl)methane" RELATED [ChemIDplus] synonym: "bisdemethoxycurcumin" EXACT [UniProt] synonym: "Curcumin III" RELATED [ChemIDplus] synonym: "Didemethoxycurcumin" RELATED [ChemIDplus] xref: CAS:24939-16-0 {source="ChemIDplus"} xref: CAS:24939-16-0 {source="KEGG COMPOUND"} xref: CAS:33171-05-0 {source="ChemIDplus"} xref: KEGG:C17743 xref: MetaCyc:CPD-12188 xref: Patent:US2006258752 xref: Patent:US2010048957 xref: Patent:WO2007011674 xref: PMID:20953820 {source="Europe PMC"} xref: PMID:21041675 {source="SUBMITTER"} xref: PMID:21136025 {source="Europe PMC"} xref: PMID:21484077 {source="Europe PMC"} xref: PMID:21640982 {source="Europe PMC"} xref: PMID:21856253 {source="Europe PMC"} xref: PMID:21933103 {source="Europe PMC"} xref: PMID:21941764 {source="Europe PMC"} xref: PMID:21968952 {source="Europe PMC"} xref: PMID:22029407 {source="Europe PMC"} xref: PMID:22145830 {source="Europe PMC"} xref: PMID:22156608 {source="Europe PMC"} xref: PMID:22207005 {source="Europe PMC"} xref: PMID:22237476 {source="Europe PMC"} xref: PMID:22434443 {source="Europe PMC"} xref: PMID:22457548 {source="Europe PMC"} xref: PMID:22531131 {source="Europe PMC"} xref: PMID:22566109 {source="Europe PMC"} xref: PMID:22725836 {source="Europe PMC"} xref: PMID:22753036 {source="Europe PMC"} xref: PMID:22768090 {source="Europe PMC"} xref: PMID:22849866 {source="Europe PMC"} xref: PMID:22928089 {source="Europe PMC"} xref: PMID:22980852 {source="Europe PMC"} xref: PMID:23079892 {source="Europe PMC"} xref: Reaxys:3149384 {source="Reaxys"} is_a: CHEBI:26195 ! polyphenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H16O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PREBVFJICNPEKM-YDWXAUTNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "308.32790" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "308.10486" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)\\C=C\\C(=O)CC(=O)\\C=C\\c1ccc(O)cc1" xsd:string [Term] id: CHEBI:71062 name: quinol sulfate namespace: chebi_ontology def: "An aryl sulfate that is quinol (hydroquinone) with one of the two hydroxy groups substituted by a sulfo group." [] subset: 3_STAR synonym: "1,4-Benzenediol, mono(hydrogen sulfate)" RELATED [ChemIDplus] synonym: "4-hydroxyphenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "Hydroquinone mono(hydrogen sulfate)" RELATED [ChemIDplus] synonym: "hydroquinone monosulfate" RELATED [ChEBI] synonym: "hydroquinone sulfate" RELATED [ChEBI] synonym: "quinol monosulfate" RELATED [ChEBI] xref: CAS:17438-29-8 {source="ChemIDplus"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:6046551 {source="Europe PMC"} xref: PMID:6880243 {source="Europe PMC"} xref: Reaxys:2050080 {source="Reaxys"} is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6O5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6O5S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FPXPQMOQWJZYBL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "190.175" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "189.99359" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C=C(C=CC1OS(O)(=O)=O)O" xsd:string [Term] id: CHEBI:71222 name: phlorotannin namespace: chebi_ontology def: "A type of tannin usually found in brown algae such as kelps and rockweeds. Unlike the hydrolysable or condensed tannins, these compounds are oligomers of phloroglucinol." [] subset: 3_STAR synonym: "phlorotannins" RELATED [ChEBI] xref: Wikipedia:Phlorotannin is_a: CHEBI:26848 ! tannin [Term] id: CHEBI:71225 name: (-)-gallocatechin namespace: chebi_ontology def: "A a gallocatechin that has (2S,3R)-configuration." [] subset: 3_STAR synonym: "(2S,3R)-(-)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" RELATED [ChEBI] synonym: "(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC] synonym: "(2S,3R)-flavan-3,3',4',5,5',7-hexol" RELATED [ChEBI] synonym: "(2S,3R)-flavan-3,5,7,3',4',5'-hexol" RELATED [ChEBI] synonym: "(2S,3R)-gallocatechin" RELATED [ChEBI] synonym: "ent-gallocatechin" RELATED [ChEBI] xref: Chemspider:8058656 xref: Wikipedia:Gallocatechol is_a: CHEBI:23053 ! catechin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H14O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XMOCLSLCDHWDHP-DOMZBBRYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "306.26750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "306.07395" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1" xsd:string [Term] id: CHEBI:71230 name: dihydrochalcones namespace: chebi_ontology def: "Any ketone that is 1,3-diphenylpropanone and its derivatives obtained by substitution." [] subset: 3_STAR is_a: CHEBI:47916 ! flavonoid [Term] id: CHEBI:71543 name: rotenoid namespace: chebi_ontology def: "Members of the class of tetrahydrochromenochromene that consists of a cis-fused tetrahydrochromeno[3,4-b]chromene skeleton and its substituted derivatives. The term was originally restricted to natural products, but is now also used to describe semi-synthetic and fully synthetic compounds." [] subset: 3_STAR synonym: "rotenoids" RELATED [ChEBI] xref: Wikipedia:Rotenoids is_a: CHEBI:50753 ! isoflavonoid [Term] id: CHEBI:71971 name: neoflavonoid namespace: chebi_ontology def: "Any 1-benzopyran with an aryl substituent at position 4. The term was originally restricted to natural products, but is now also used to describe semi-synthetic and fully synthetic compounds." [] subset: 3_STAR synonym: "4-aryl-1-benzopyran" RELATED [ChEBI] synonym: "4-aryl-1-benzopyrans" RELATED [ChEBI] synonym: "neoflavonoids" RELATED [ChEBI] xref: Wikipedia:Neoflavonoid is_a: CHEBI:72544 ! flavonoids [Term] id: CHEBI:72010 name: hydroxyflavan namespace: chebi_ontology alt_id: CHEBI:24036 def: "A member of the class of flavans in which one or more ring hydrogens are replaced by hydroxy groups." [] subset: 3_STAR synonym: "flavanols" RELATED [ChEBI] synonym: "flavanols" RELATED [] synonym: "hydroxyflavans" RELATED [ChEBI] is_a: CHEBI:38691 ! flavan [Term] id: CHEBI:72544 name: flavonoids namespace: chebi_ontology def: "Any organic molecular entity whose stucture is based on derivatives of a phenyl-substituted 1-phenylpropane possessing a C15 or C16 skeleton, or such a structure which is condensed with a C6-C3 lignan precursors. The term is a 'superclass' comprising all members of the classes of flavonoid, isoflavonoid, neoflavonoid, chalcones, dihydrochalcones, aurones, pterocarpan, coumestans, rotenoid, flavonolignan, homoflavonoid and flavonoid oligomers. Originally restricted to natural products, the term is also applied to synthetic compounds related to them." [] subset: 3_STAR synonym: "flavonoid" RELATED [ChEBI] xref: Wikipedia:Flavonoids is_a: CDNO:0000013 ! plant secondary metabolite [Term] id: CHEBI:72572 name: isoflavans namespace: chebi_ontology def: "Any isoflavonoid with a 3,4-dihydro-3-aryl-2H-1-benzopyran skeleton and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:50753 ! isoflavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15HOR13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "197.168" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "197.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]c1c([*])c([*])c(C2C([*])([*])Oc3c([*])c([*])c([*])c([*])c3C2([*])[*])c([*])c1[*]" xsd:string [Term] id: CHEBI:72577 name: coumestans namespace: chebi_ontology def: "Members of the class of benzofurochromene with a 6H-[1]benzofuro[3,2-c]chromene skeleton and its substituted derivatives. They are the 3,4-didehydroderivatives of pterocarpans." [] subset: 3_STAR synonym: "pterocarpenes" RELATED [ChEBI] is_a: CHEBI:50753 ! isoflavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15O2R10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "212.15930" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "211.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]c1c([*])c([*])c-2c(OC([*])([*])c3c-2oc2c([*])c([*])c([*])c([*])c32)c1[*]" xsd:string [Term] id: CHEBI:72578 name: coumestan namespace: chebi_ontology def: "A member of the class of coumestans that is 6H-[1]benzofuro[3,2-c]chromene substituted by an oxo group at position 6." [] subset: 3_STAR synonym: "6H-[1]benzofuro[3,2-c]chromen-6-one" EXACT IUPAC_NAME [IUPAC] synonym: "6H-Benzofuro(3,2-c)(1)benzopyran-6-one" RELATED [ChemIDplus] synonym: "Benzofurano(3',2':3,4)coumarin" RELATED [ChemIDplus] xref: CAS:479-12-9 {source="ChemIDplus"} xref: PMID:23311976 {source="Europe PMC"} xref: Reaxys:208415 {source="Reaxys"} xref: Wikipedia:Coumestan is_a: CHEBI:72577 ! coumestans property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H8O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H8O3/c16-15-13-9-5-1-3-7-11(9)17-14(13)10-6-2-4-8-12(10)18-15/h1-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JBIZUYWOIKFETJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "236.22220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "236.04734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=c1oc2ccccc2c2oc3ccccc3c12" xsd:string [Term] id: CHEBI:72785 name: 9-hydroxy-5E,7Z,11Z,14Z-eicosatetraenoic acid namespace: chebi_ontology def: "An HETE having a 9-hydroxy group and (5E)-, (7Z)-, (11Z)- and (14Z)-double bonds." [] subset: 3_STAR synonym: "(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "9-HETE" RELATED [LIPID_MAPS] synonym: "eicosatetraenoic acid" RELATED [] xref: HMDB:HMDB0010222 xref: LIPID_MAPS_instance:LMFA03060058 {source="LIPID MAPS"} is_a: CHEBI:25681 ! omega-3 fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H32O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9+,13-10-,17-14-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KATOYYZUTNAWSA-DLJQHUEDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "320.46630" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "320.23514" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC\\C=C/C\\C=C/CC(O)\\C=C/C=C/CCCC(O)=O" xsd:string [Term] id: CHEBI:72850 name: icosadienoic acid namespace: chebi_ontology alt_id: CHEBI:131419 def: "A 20-carbon, polyunsaturated fatty acid having two double bonds at unspecified positions." [] subset: 3_STAR synonym: "20:2" RELATED [ChEBI] synonym: "C20:2" RELATED [ChEBI] synonym: "eicosadienoic acid" RELATED [ChEBI] synonym: "eicosadienoic acid" RELATED [] synonym: "eicosadienoic acids" RELATED [ChEBI] synonym: "icosadienoic acids" RELATED [ChEBI] xref: PMID:23475189 {source="Europe PMC"} is_a: CHEBI:36009 ! omega-6 fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H36O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "308.49864" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "308.27153" xsd:string [Term] id: CHEBI:73033 name: pterocarpan namespace: chebi_ontology def: "The simplest member of the class of pterocarpans that is 6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene." [] subset: 3_STAR synonym: "6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene" EXACT IUPAC_NAME [IUPAC] synonym: "chromanocumaran" RELATED [ChEBI] xref: Reaxys:1315790 {source="Reaxys"} is_a: CHEBI:26377 ! pterocarpans property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12O2/c1-4-8-14-10(5-1)12-9-16-13-7-3-2-6-11(13)15(12)17-14/h1-8,12,15H,9H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LZEPVVDVBJUKSG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "224.25460" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "224.08373" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1Oc2ccccc2C2Oc3ccccc3C12" xsd:string [Term] id: CHEBI:73224 name: allyl isothiocyanate namespace: chebi_ontology def: "An isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152degreeC, it is responsible for the pungent taste of mustard, horseradish, and wasabi." [] subset: 3_STAR synonym: "2-propenyl isothiocyanate" RELATED [ChemIDplus] synonym: "3-Isothiocyanato-1-propene" RELATED [SUBMITTER] synonym: "3-isothiocyanato-1-propene" RELATED [ChemIDplus] synonym: "3-isothiocyanatoprop-1-ene" EXACT IUPAC_NAME [IUPAC] synonym: "AIT" RELATED [ChEBI] synonym: "AITC" RELATED [ChemIDplus] synonym: "allyl isosulfocyanate" RELATED [ChemIDplus] synonym: "allyl isothiocyanate" EXACT [UniProt] synonym: "allyl mustard oil" RELATED [ChemIDplus] synonym: "Allylsenfoel" RELATED [ChemIDplus] synonym: "isothiocyanate d'allyle" RELATED [ChemIDplus] synonym: "isothiocyanic acid allyl ester" RELATED [ChemIDplus] synonym: "Mustard oil" RELATED [SUBMITTER] synonym: "oil of mustard" RELATED [ChemIDplus] synonym: "oleum sinapis" RELATED [ChemIDplus] synonym: "Senf oel" RELATED [ChemIDplus] synonym: "volatile mustard oil" RELATED [ChemIDplus] synonym: "volatile oil of mustard" RELATED [ChemIDplus] xref: CAS:57-06-7 {source="NIST Chemistry WebBook"} xref: CAS:57-06-7 {source="ChemIDplus"} xref: CAS:57-06-7 {source="KEGG COMPOUND"} xref: HMDB:HMDB0005843 xref: KEGG:C19317 xref: KEGG:D02818 {source="SUBMITTER"} xref: PMID:20174640 {source="Europe PMC"} xref: PMID:21237300 {source="Europe PMC"} xref: PMID:21711355 {source="Europe PMC"} xref: PMID:22093285 {source="Europe PMC"} xref: PMID:22104119 {source="Europe PMC"} xref: PMID:22131350 {source="Europe PMC"} xref: PMID:22265303 {source="Europe PMC"} xref: PMID:23008020 {source="Europe PMC"} xref: PMID:23072699 {source="Europe PMC"} xref: PMID:23212023 {source="Europe PMC"} xref: PMID:23470258 {source="Europe PMC"} xref: PMID:23535540 {source="Europe PMC"} xref: PMID:23757176 {source="Europe PMC"} xref: Reaxys:773748 {source="Reaxys"} xref: Wikipedia:Allyl_isothiocyanate is_a: CHEBI:52221 ! isothiocyanate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H5NS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZOJBYZNEUISWFT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "99.15400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "99.01427" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=CCN=C=S" xsd:string [Term] id: CHEBI:73558 name: D3 vitamins namespace: chebi_ontology def: "A vitamin D that is calciol or its hydroxylated metabolites calcidiol and calcitriol. Calciol (also known as vitamin D3) acts as a hormone precursor, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone." [] subset: 3_STAR synonym: "D3 vitamin" RELATED [ChEBI] synonym: "vitamin D3s" RELATED [ChEBI] is_a: CHEBI:27300 ! vitamin D [Term] id: CHEBI:74224 name: genistein(1-) namespace: chebi_ontology def: "An organic anion that is the conjugate base of genistein, obtained by selective deprotonation of the 7-hydroxy group." [] subset: 3_STAR synonym: "5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC] synonym: "genistein" RELATED [UniProt] synonym: "genistein(1−)" RELATED [] xref: MetaCyc:CPD-3141 {source="SUBMITTER"} is_a: CHEBI:28088 ! genistein property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H9O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TZBJGXHYKVUXJN-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "269.22900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "269.04555" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)-c1coc2cc([O-])cc(O)c2c1=O" xsd:string [Term] id: CHEBI:74630 name: glycosyloxyisoflavone namespace: chebi_ontology def: "A member of the class of isoflavones having one or more glycosyl residues attached at unspecified positions." [] subset: 3_STAR synonym: "glycosyloxyisoflavones" RELATED [ChEBI] synonym: "isoflavone glycoside" RELATED [ChEBI] synonym: "isoflavone glycosides" RELATED [ChEBI] is_a: CHEBI:38757 ! isoflavones [Term] id: CHEBI:74793 name: peonidin 3-O-beta-D-glucoside namespace: chebi_ontology alt_id: CHEBI:31977 def: "An anthocyanin cation that is the 3-O-beta-D-glucoside of peonidin (methylcyanidin)." [] subset: 3_STAR synonym: "3'-O-methylcyanidin 3-O-beta-D-glucoside" RELATED [ChEBI] synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium-3-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Oxycoccicyanin" RELATED [LIPID_MAPS] synonym: "Peonidin 3-O-glucoside" RELATED [HMDB] synonym: "peonidin 3-O-β-D-glucoside" RELATED [] synonym: "Peonidin-3-glucoside" RELATED [HMDB] synonym: "Peonidin-3-glucoside" RELATED [KEGG_COMPOUND] xref: CAS:68795-37-9 {source="KEGG COMPOUND"} xref: CAS:68795-37-9 {source="HMDB"} xref: HMDB:HMDB0013689 xref: KEGG:C12141 xref: LIPID_MAPS_instance:LMPK12010233 {source="LIPID MAPS"} xref: PMID:22703561 {source="Europe PMC"} xref: PMID:23957301 {source="Europe PMC"} xref: PMID:24570272 {source="Europe PMC"} xref: Reaxys:1695761 {source="Reaxys"} xref: Wikipedia:Peonidin-3-O-glucoside is_a: CHEBI:4308 ! Dalbergin property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H23O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZZWPMFROUHHAKY-OUUKCGNVSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "463.41140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "463.12349" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:74811 name: cyanidin 3-O-beta-D-sambubioside namespace: chebi_ontology def: "An anthocyanidin 3-O-beta-D-sambubioside having cyanidin as the anthocyanidin component." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Cyanidin 3-O-sambubioside" RELATED [HMDB] synonym: "cyanidin 3-O-β-D-sambubioside" RELATED [] synonym: "Cyanidin 3-sambubioside" RELATED [HMDB] xref: CAS:33012-73-6 {source="HMDB"} xref: HMDB:HMDB0037976 xref: KEGG:C20490 xref: PMID:19807153 {source="Europe PMC"} xref: PMID:20228037 {source="Europe PMC"} xref: PMID:22900515 {source="Europe PMC"} xref: PMID:22980784 {source="Europe PMC"} xref: PMID:23561151 {source="Europe PMC"} xref: Reaxys:3898420 {source="Reaxys"} is_a: CHEBI:38695 ! anthocyanidin is_a: CHEBI:38697 ! anthocyanin property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C26H29O15" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZPPQIOUITZSYAO-AOBOYTTNSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "581.49950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "581.15010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:74957 name: 4',6,7-trihydroxyisoflavone namespace: chebi_ontology alt_id: CHEBI:34358 def: "A hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 6." [] subset: 3_STAR synonym: "6,7,4'-trihydroxyisoflavone" RELATED [MetaCyc] synonym: "6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "6-Hydroxydaidzein" RELATED [KEGG_COMPOUND] synonym: "6-Hydroxydaidzein" RELATED [HMDB] xref: CAS:17817-31-1 {source="KEGG COMPOUND"} xref: CAS:17817-31-1 {source="ChemIDplus"} xref: HMDB:HMDB0031715 xref: KEGG:C14314 xref: KNApSAcK:C00009385 xref: MetaCyc:CPD-6998 xref: PMID:10540753 {source="Europe PMC"} xref: PMID:12784638 {source="Europe PMC"} xref: PMID:15215607 {source="Europe PMC"} xref: PMID:15914921 {source="Europe PMC"} xref: PMID:16372328 {source="Europe PMC"} xref: PMID:18724264 {source="Europe PMC"} xref: PMID:20142789 {source="Europe PMC"} xref: Reaxys:1291621 {source="Reaxys"} is_a: CHEBI:38755 ! hydroxyisoflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GYLUFQJZYAJQDI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "270.23690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "270.05282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)-c1coc2cc(O)c(O)cc2c1=O" xsd:string [Term] id: CHEBI:74960 name: homoeriodictyol namespace: chebi_ontology alt_id: CHEBI:5753 def: "A trihydroxyflavanone that consists of 3'-methoxyflavanone in which the three hydroxy substituents are located at positions 4', 5, and 7." [] subset: 3_STAR synonym: "(-)-Homoeriodictyol" RELATED [ChemIDplus] synonym: "(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone" RELATED [ChemIDplus] synonym: "(S)-homoeriodictyol" RELATED [UniProt] synonym: "5,7,4'-Trihydroxy-3'-methoxyflavanone" RELATED [ChemIDplus] synonym: "Eriodictyol 3'-methyl ether" RELATED [KEGG_COMPOUND] synonym: "Eriodictyonone" RELATED [ChemIDplus] xref: CAS:446-71-9 {source="ChemIDplus"} xref: CAS:446-71-9 {source="KEGG COMPOUND"} xref: KEGG:C09756 xref: KNApSAcK:C00000969 xref: LIPID_MAPS_instance:LMPK12140449 {source="LIPID MAPS"} xref: MetaCyc:CPD-7071 xref: PMID:21384439 {source="Europe PMC"} xref: PMID:22150672 {source="Europe PMC"} xref: PMID:23906843 {source="Europe PMC"} xref: Reaxys:1294930 {source="Reaxys"} xref: Wikipedia:Homoeriodictyol is_a: CHEBI:5070 ! flavanone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H14O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FTODBIPDTXRIGS-ZDUSSCGKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "302.27880" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "302.07904" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1" xsd:string [Term] id: CHEBI:74961 name: raffinose family oligosaccharide namespace: chebi_ontology def: "Any oligosaccharide that has a biosynthetic pathway in common with that of raffinose." [] subset: 3_STAR synonym: "raffinose family oligosaccharides" RELATED [ChEBI] xref: PMID:23621405 {source="Europe PMC"} xref: PMID:23727589 {source="Europe PMC"} xref: PMID:23879777 {source="Europe PMC"} xref: PMID:23882273 {source="Europe PMC"} is_a: CDNO:0000006 ! soluble dietary fibre is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:7502 name: neoeriocitrin namespace: chebi_ontology def: "A flavanone glycoside that is eriodictyol substituted by a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage." [] subset: 3_STAR synonym: "(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Eriodictyol 7-O-neohesperidoside" RELATED [KEGG_COMPOUND] xref: CAS:13241-32-2 {source="KEGG COMPOUND"} xref: CAS:13241-32-2 {source="ChemIDplus"} xref: KEGG:C09805 xref: KNApSAcK:C00000986 xref: LIPID_MAPS_instance:LMPK12140359 {source="LIPID MAPS"} xref: PMID:23178306 {source="Europe PMC"} xref: PMID:25798688 {source="Europe PMC"} xref: Reaxys:1304378 {source="Reaxys"} xref: Wikipedia:Neoeriocitrin is_a: CHEBI:28412 ! eriodictyol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H32O15" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OBKKEZLIABHSGY-DOYQYKRZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "596.53400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "596.17412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:75033 name: peonidin chloride namespace: chebi_ontology alt_id: CHEBI:7987 def: "An anthocyanidin chloride that has peonidin as the cationic component." [] subset: 3_STAR synonym: "3,4',5,7-tetrahydroxy-3'-methoxyflavylium chloride" RELATED [ChEBI] synonym: "3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride" RELATED [KEGG_COMPOUND] synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "Peonidin" RELATED [KEGG_COMPOUND] xref: CAS:134-01-0 {source="ChemIDplus"} xref: CAS:134-01-0 {source="KEGG COMPOUND"} xref: HMDB:HMDB0005797 xref: KEGG:C08726 xref: PMID:23419068 {source="Europe PMC"} xref: PMID:23419638 {source="Europe PMC"} xref: Reaxys:3924296 {source="Reaxys"} xref: Wikipedia:Peonidin is_a: CHEBI:38695 ! anthocyanidin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H13ClO6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7H,1H3,(H3-,17,18,19,20);1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OGBSHLKSHNAPEW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "336.72400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "336.04007" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-].COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O" xsd:string [Term] id: CHEBI:75095 name: chrysin namespace: chebi_ontology alt_id: CHEBI:3683 def: "A dihydroxyflavone in which the two hydroxy groups are located at positions 5 and 7." [] subset: 3_STAR synonym: "5,7-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one" RELATED [ChEBI] synonym: "5,7-Dihydroxy-2-phenyl-4H-benzo(b)pyran-4-one" RELATED [ChEBI] synonym: "5,7-dihydroxy-2-phenylchromen-4-one" RELATED [PDBeChem] synonym: "5,7-Dihydroxyflavone" RELATED [KEGG_COMPOUND] xref: Beilstein:233276 {source="ChemIDplus"} xref: CAS:480-40-0 {source="KEGG COMPOUND"} xref: CAS:480-40-0 {source="ChemIDplus"} xref: CAS:480-40-0 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0036619 xref: KEGG:C10028 xref: KNApSAcK:C00003794 xref: LINCS:LSM-6566 xref: LIPID_MAPS_instance:LMPK12110189 {source="LIPID MAPS"} xref: MetaCyc:CPD-8184 xref: PDBeChem:57D xref: PMID:1772594 {source="Europe PMC"} xref: PMID:21544919 {source="Europe PMC"} xref: PMID:22864849 {source="Europe PMC"} xref: PMID:22991264 {source="Europe PMC"} xref: PMID:23104078 {source="Europe PMC"} xref: PMID:23125118 {source="Europe PMC"} xref: PMID:23194824 {source="Europe PMC"} xref: PMID:23256457 {source="Europe PMC"} xref: PMID:23296950 {source="Europe PMC"} xref: PMID:23357962 {source="Europe PMC"} xref: PMID:23468207 {source="Europe PMC"} xref: PMID:23536316 {source="Europe PMC"} xref: PMID:23636231 {source="Europe PMC"} xref: PMID:23744338 {source="Europe PMC"} xref: PMID:23888052 {source="Europe PMC"} xref: PMID:23945741 {source="Europe PMC"} xref: PMID:23962900 {source="Europe PMC"} xref: Reaxys:233276 {source="Reaxys"} xref: Wikipedia:Chrysin is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RTIXKCRFFJGDFG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "254.23750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "254.05791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1" xsd:string [Term] id: CHEBI:75115 name: docosadienoic acid namespace: chebi_ontology def: "Any polyunsaturated fatty acid containing 22 carbons and 2 double bonds" [] subset: 3_STAR synonym: "22:2" RELATED [ChEBI] synonym: "C22:2" RELATED [ChEBI] synonym: "docosadienoic acids" RELATED [ChEBI] is_a: CHEBI:36009 ! omega-6 fatty acid [Term] id: CHEBI:75229 name: sodium bromate namespace: chebi_ontology def: "An inorganic sodium salt having bromate as the counterion." [] subset: 3_STAR synonym: "Bromate de sodium" RELATED [ChemIDplus] synonym: "Bromic acid, sodium salt" RELATED [ChemIDplus] synonym: "NaBrO3" RELATED [ChEBI] synonym: "sodium bromate" EXACT IUPAC_NAME [IUPAC] xref: CAS:7789-38-0 {source="ChemIDplus"} xref: PMID:11360431 {source="Europe PMC"} xref: PMID:12108640 {source="Europe PMC"} xref: PMID:12508969 {source="Europe PMC"} xref: PMID:16460859 {source="Europe PMC"} xref: PMID:16508229 {source="Europe PMC"} xref: PMID:18784759 {source="Europe PMC"} xref: PMID:22205849 {source="Europe PMC"} xref: PMID:2294739 {source="Europe PMC"} xref: PMID:23193691 {source="Europe PMC"} xref: PMID:23719632 {source="Europe PMC"} xref: PMID:2753829 {source="Europe PMC"} xref: PMID:7910086 {source="Europe PMC"} xref: PMID:8365061 {source="Europe PMC"} xref: Reaxys:11343076 {source="Reaxys"} xref: Wikipedia:Sodium_bromate is_a: CHEBI:38702 ! inorganic sodium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "BrNaO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/BrHO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUXNAKZDHHEHPC-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.89200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "149.89285" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[O-]Br(=O)=O" xsd:string [Term] id: CHEBI:75314 name: peonidin namespace: chebi_ontology def: "An anthocyanidin cation that is flavylium bearing four hydroxy substituents at positions 3, 4', 5 and 7 as well as a methoxy substituent at position 3'." [] subset: 3_STAR synonym: "3,4',5,7-tetrahydroxy-3'-methoxyflavylium" RELATED [ChEBI] synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium" RELATED [ChEBI] synonym: "3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride" RELATED [KEGG_COMPOUND] synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium" EXACT IUPAC_NAME [IUPAC] synonym: "peonidin" RELATED [] synonym: "peonidin cation" RELATED [ChEBI] synonym: "peonidin(1+)" RELATED [ChEBI] xref: CAS:134-01-0 {source="ChemIDplus"} xref: CAS:134-01-0 {source="KEGG COMPOUND"} xref: KEGG:C08726 xref: LIPID_MAPS_instance:LMPK12010006 {source="LIPID MAPS"} xref: MetaCyc:CPD-15052 xref: PMID:23419068 {source="Europe PMC"} xref: PMID:23419638 {source="Europe PMC"} xref: Reaxys:1690552 {source="Reaxys"} xref: Wikipedia:Peonidin is_a: CHEBI:47916 ! flavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H13O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XFDQJKDGGOEYPI-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "301.27080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "301.07066" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O" xsd:string [Term] id: CHEBI:75318 name: petunidin namespace: chebi_ontology def: "An anthocyanidin cation that is flavylium bearing five hydroxy substituents at positions 3, 3', 4', 5 and 7 as well as a methoxy substituent at position 5'." [] subset: 3_STAR synonym: "2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium" RELATED [ChEBI] synonym: "2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium" EXACT IUPAC_NAME [IUPAC] synonym: "3,3',4',5,7-pentahydroxy-5'-methoxyflavylium" RELATED [ChEBI] synonym: "petunidin" RELATED [] synonym: "Petunidin chloride" RELATED [KEGG_COMPOUND] synonym: "petunidol" RELATED [ChEBI] synonym: "Pt" RELATED [ChEBI] xref: CAS:1429-30-7 {source="KEGG COMPOUND"} xref: KEGG:C08727 xref: LIPID_MAPS_instance:LMPK12010005 {source="LIPID MAPS"} xref: MetaCyc:CPD-15003 xref: PMID:23993625 {source="Europe PMC"} xref: PMID:24363205 {source="Europe PMC"} xref: PMID:24483298 {source="Europe PMC"} xref: PMID:24506267 {source="Europe PMC"} xref: PMID:24689289 {source="Europe PMC"} xref: Reaxys:3914715 {source="Reaxys"} xref: Wikipedia:Petunidin is_a: CHEBI:35218 ! anthocyanin cation property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H13O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AFOLOMGWVXKIQL-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "317.27020" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "317.06558" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O" xsd:string [Term] id: CHEBI:75323 name: lactitol namespace: chebi_ontology def: "A glycosyl alditol consisting of beta-D-galactopyranose and D-glucitol joined by a 1->4 glycosidic bond. It is used as a laxative, as an excipient, and as replacement bulk sweetener in some low-calorie foods." [] subset: 3_STAR synonym: "4-O-beta-D-galactopyranosyl-D-glucitol" EXACT IUPAC_NAME [IUPAC] synonym: "D-lactitol" RELATED [ChEBI] synonym: "Importal" RELATED BRAND_NAME [KEGG_DRUG] synonym: "lactitol" RELATED INN [ChemIDplus] synonym: "lactitol" RELATED INN [WHO_MedNet] synonym: "lactitolum" RELATED INN [ChemIDplus] synonym: "WURCS=2.0/2,2,1/[h2122h][a2112h-1b_1-5]/1-2/a4-b1" RELATED [GlyTouCan] xref: CAS:585-86-4 {source="ChemIDplus"} xref: Drug_Central:1534 {source="DrugCentral"} xref: GlyGen:G26039ES xref: GlyTouCan:G26039ES xref: HMDB:HMDB0040937 xref: KEGG:D08266 xref: MetaCyc:CPD0-2460 xref: PMID:10654158 {source="Europe PMC"} xref: PMID:1596932 {source="Europe PMC"} xref: PMID:21853265 {source="Europe PMC"} xref: PMID:23165913 {source="Europe PMC"} xref: PMID:2885579 {source="Europe PMC"} xref: Reaxys:89982 {source="Reaxys"} xref: Wikipedia:Lactitol is_a: CHEBI:26191 ! polyol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H24O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VQHSOMBJVWLPSR-JVCRWLNRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "344.31240" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "344.13186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO" xsd:string [Term] id: CHEBI:75619 name: procyanidin B6 namespace: chebi_ontology def: "A proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 6' in alpha-configuration. Procyanidin B6 is isolated from leaves and fruit of cowberry Vaccinium vitis-idaea and other plants. It can also be found in grape seeds and in beer." [] subset: 3_STAR synonym: "(2R,2'R,3S,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3',5,5',7,7'-hexol" EXACT IUPAC_NAME [IUPAC] synonym: "C-(4,6)-C" RELATED [HMDB] synonym: "Catechin(4a->6)catechin" RELATED [HMDB] synonym: "Catechin-(4alpha->6)-catechin" RELATED [HMDB] synonym: "Procyanidin dimer B6" RELATED [HMDB] xref: HMDB:HMDB0038367 xref: PMID:23625307 {source="Europe PMC"} xref: Reaxys:3586527 {source="Reaxys"} xref: Wikipedia:Procyanidin_B6 is_a: CHEBI:166895 ! procyanidin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H26O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29+,30+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GMISZFQPFDAPGI-ZBRHZRBFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "578.52020" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "578.14243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@H]1[C@H](O)[C@H](Oc3cc(O)cc(O)c13)c1ccc(O)c(O)c1)c2O" xsd:string [Term] id: CHEBI:75621 name: procyanidin B5 namespace: chebi_ontology def: "A proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a bond between positions 4 and 6' in beta-configuration. It can be found in grape seeds, in Hibiscus cannabinus (kenaf) root and bark, in apple and in cacao." [] subset: 3_STAR synonym: "(2R,2'R,3R,3'R,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3',5,5',7,7'-hexol" EXACT IUPAC_NAME [IUPAC] synonym: "EC-(4b,6)-EC" RELATED [HMDB] synonym: "Epicatechin(4b->6)epicatechin" RELATED [HMDB] synonym: "Epicatechin-(4beta->6)-epicatechin" RELATED [HMDB] synonym: "Proanthocyanidin B5" RELATED [HMDB] synonym: "Procyanidin dimer B5" RELATED [HMDB] synonym: "Procyanidol B5" RELATED [KEGG_COMPOUND] xref: CAS:12798-57-1 {source="KEGG COMPOUND"} xref: CAS:12798-57-1 {source="ChemIDplus"} xref: HMDB:HMDB0038366 xref: KEGG:C17640 xref: Reaxys:3586528 {source="Reaxys"} xref: Wikipedia:Procyanidin_B5 is_a: CHEBI:166895 ! procyanidin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H26O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29-,30-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GMISZFQPFDAPGI-CVJZBMGUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "578.52020" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "578.14243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@@H]1[C@@H](O)[C@H](Oc3cc(O)cc(O)c13)c1ccc(O)c(O)c1)c2O" xsd:string [Term] id: CHEBI:75630 name: procyanidin B3 namespace: chebi_ontology def: "A proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 8' in alpha-configuration. It can be found in red wine, in barley, in beer, in peach or in Jatropha macrantha, the Huanarpo Macho." [] subset: 3_STAR synonym: "(2R,2'R,3S,3'S,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol" EXACT IUPAC_NAME [IUPAC] synonym: "C-(4a,8)-C" RELATED [HMDB] synonym: "Catechin(4a->8)catechin" RELATED [HMDB] synonym: "Catechin-(4alpha->8)-catechin" RELATED [HMDB] synonym: "Proanthocyanidin B3" RELATED [HMDB] xref: CAS:23567-23-9 {source="ChemIDplus"} xref: HMDB:HMDB0033974 xref: KEGG:C10209 xref: LIPID_MAPS_instance:LMPK12030003 {source="LIPID MAPS"} xref: Patent:KR20100129858 xref: Patent:WO2010021935 xref: PMID:20131846 {source="Europe PMC"} xref: PMID:20568787 {source="Europe PMC"} xref: PMID:20955177 {source="Europe PMC"} xref: PMID:21950419 {source="Europe PMC"} xref: PMID:22629448 {source="Europe PMC"} xref: PMID:22744145 {source="Europe PMC"} xref: PMID:22747497 {source="Europe PMC"} xref: PMID:22783976 {source="Europe PMC"} xref: PMID:22868163 {source="Europe PMC"} xref: PMID:23131027 {source="Europe PMC"} xref: PMID:23411286 {source="Europe PMC"} xref: PMID:23829187 {source="Europe PMC"} xref: PMID:23971434 {source="Europe PMC"} xref: Reaxys:3586582 {source="Reaxys"} xref: Wikipedia:Procyanidin_B3 is_a: CHEBI:166895 ! procyanidin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H26O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XFZJEEAOWLFHDH-AVFWISQGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "578.52020" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "578.14243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:75632 name: procyanidin B2 namespace: chebi_ontology def: "A proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a bond between positions 4 and 8' in a beta-configuration. Procyanidin B2 can be found in Cinchona pubescens (Chinchona, in the rind, bark and cortex), in Cinnamomum verum (Ceylon cinnamon, in the rind, bark and cortex), in Crataegus monogyna (Common hawthorn, in the flower and blossom), in Uncaria guianensis (Cat's claw, in the root), in Vitis vinifera (Common grape vine, in the leaf), in Litchi chinensis (litchi, in the pericarp), in the apple, in Ecdysanthera utilis and in red wine." [] subset: 3_STAR synonym: "(2R,2'R,3R,3'R,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol" EXACT IUPAC_NAME [IUPAC] synonym: "EC-(4b,8)-EC" RELATED [HMDB] synonym: "Epicathechin-(4beta->8)-epicathechin" RELATED [HMDB] synonym: "Proanthocyanidin B2" RELATED [HMDB] synonym: "Procyanidol B2" RELATED [KEGG_COMPOUND] xref: CAS:29106-49-8 {source="KEGG COMPOUND"} xref: CAS:29106-49-8 {source="ChemIDplus"} xref: HMDB:HMDB0033973 xref: KEGG:C17639 xref: LIPID_MAPS_instance:LMPK12030002 {source="LIPID MAPS"} xref: PMID:22042007 {source="Europe PMC"} xref: PMID:23250807 {source="Europe PMC"} xref: PMID:23285083 {source="Europe PMC"} xref: PMID:23360097 {source="Europe PMC"} xref: PMID:23460126 {source="Europe PMC"} xref: PMID:23472464 {source="Europe PMC"} xref: PMID:23474305 {source="Europe PMC"} xref: PMID:23811048 {source="Europe PMC"} xref: PMID:23922881 {source="Europe PMC"} xref: PMID:23985492 {source="Europe PMC"} xref: PMID:24136906 {source="Europe PMC"} xref: Reaxys:1279736 {source="Reaxys"} xref: Wikipedia:Procyanidin_B2 is_a: CHEBI:166895 ! procyanidin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H26O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XFZJEEAOWLFHDH-NFJBMHMQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "578.52020" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "578.14243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:75633 name: procyanidin B1 namespace: chebi_ontology def: "A proanthocyanidin consisting of (-)-epicatechin and (+)-catechin units joined by a bond between positions 4 and 8' respectively in a beta-configuration.. Procyanidin B1 can be found in Cinnamomum verum (Ceylon cinnamon, in the rind, bark or cortex), in Uncaria guianensis (cat's claw, in the root), and in Vitis vinifera (common grape vine, in the leaf) or in peach." [] subset: 3_STAR synonym: "(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol" EXACT IUPAC_NAME [IUPAC] synonym: "EC-(4b,8)-C" RELATED [HMDB] synonym: "Endotelon" RELATED [HMDB] synonym: "Epicatechin(4beta->8)catechin" RELATED [HMDB] synonym: "Epicatechin-(4beta->8)-ent-epicatechin" RELATED [KEGG_COMPOUND] synonym: "Proanthocyanidin B1" RELATED [HMDB] synonym: "Procyanidin dimer B1" RELATED [HMDB] xref: CAS:82262-99-5 {source="KEGG COMPOUND"} xref: HMDB:HMDB0029754 xref: KEGG:C10221 xref: KNApSAcK:C00002917 xref: LIPID_MAPS_instance:LMPK12030001 {source="LIPID MAPS"} xref: PMID:21405989 {source="Europe PMC"} xref: PMID:22227333 {source="Europe PMC"} xref: PMID:22473647 {source="Europe PMC"} xref: PMID:23993614 {source="Europe PMC"} xref: PMID:24250715 {source="Europe PMC"} xref: Reaxys:1339969 {source="Reaxys"} xref: Wikipedia:Procyanidin_B1 is_a: CHEBI:166895 ! procyanidin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H26O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XFZJEEAOWLFHDH-UKWJTHFESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "578.52020" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "578.14243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:75643 name: procyanidin C1 namespace: chebi_ontology def: "A proanthocyanidin consisting of three (-)-epicatechin units joined by two successive (4beta->8)-linkages." [] subset: 3_STAR synonym: "(2R,2'R,2''R,3R,3'R,3''R,4R,4'S)-2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',8''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol" EXACT IUPAC_NAME [IUPAC] synonym: "[Epicatechin(4b->8)]2-epicatechin" RELATED [HMDB] synonym: "[Epicatechin-(4beta->8)]2-epicatechin" RELATED [HMDB] synonym: "Cinnamtannin A1" RELATED [KEGG_COMPOUND] synonym: "EC-(4b,8)-EC-(4b,8)-EC" RELATED [HMDB] synonym: "Epicatechin-(4beta->8)-epicatechin-(4beta->8)-epicatechin" RELATED [HMDB] synonym: "Proanthocyanidin C1" RELATED [HMDB] synonym: "Proanthocyanidin C1" RELATED [KEGG_COMPOUND] synonym: "Procyanidin C1" EXACT [KEGG_COMPOUND] synonym: "Procyanidin trimer C1" RELATED [HMDB] synonym: "Procyanidol C1" RELATED [HMDB] xref: CAS:37064-30-5 {source="ChemIDplus"} xref: HMDB:HMDB0038370 xref: KEGG:C17624 xref: PMID:18594151 {source="Europe PMC"} xref: PMID:22000800 {source="Europe PMC"} xref: PMID:22071171 {source="Europe PMC"} xref: PMID:22796647 {source="Europe PMC"} xref: PMID:23057780 {source="Europe PMC"} xref: PMID:23222867 {source="Europe PMC"} xref: PMID:23261363 {source="Europe PMC"} xref: PMID:23459328 {source="Europe PMC"} xref: PMID:23770004 {source="Europe PMC"} xref: PMID:23870988 {source="Europe PMC"} xref: PMID:24141365 {source="Europe PMC"} xref: Reaxys:3647705 {source="Reaxys"} xref: Wikipedia:Procyanidin_C1 is_a: CHEBI:166895 ! procyanidin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C45H38O18" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MOJZMWJRUKIQGL-XILRTYJMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "866.77240" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "866.20581" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:75644 name: procyanidin C2 namespace: chebi_ontology def: "A proanthocyanidin consisting of three (+)-catechin trimer joined by two successive (4alpha->8)-linkages." [] subset: 3_STAR synonym: "(2R,2'R,2''R,3S,3'S,3''S,4S,4'R)-2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',8''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol" EXACT IUPAC_NAME [IUPAC] synonym: "C-(4,8)-C-(4,8)-C" RELATED [ChEBI] synonym: "catechin-(4alpha->8)-catechin-(4alpha->8)-catechin" RELATED [ChEBI] synonym: "Procyanidin trimer C2" RELATED [ChEBI] xref: AGR:IND22046067 {source="Europe PMC"} xref: PMID:10631311 {source="Europe PMC"} xref: PMID:12010001 {source="Europe PMC"} xref: PMID:17177530 {source="Europe PMC"} xref: PMID:19052524 {source="Europe PMC"} xref: Reaxys:3587024 {source="Reaxys"} xref: Wikipedia:Procyanidin_C2 is_a: CHEBI:166895 ! procyanidin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C45H38O18" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41+,42+,43+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MOJZMWJRUKIQGL-WNCKYJNFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "866.77240" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "866.20581" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4c([C@H]5[C@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:75721 name: kaempferol 3-O-glucuronide namespace: chebi_ontology def: "A kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 3-position." [] subset: 3_STAR synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Kaempferol 3-glucuronide" RELATED [LIPID_MAPS] synonym: "kaempferol 3-O-beta-D-glucopyranosiduronic acid" RELATED [ChEBI] synonym: "kaempferol 3-O-beta-D-glucoronopyranoside" RELATED [ChEBI] synonym: "kaempferol 3-O-glucuronide" RELATED [] xref: LIPID_MAPS_instance:LMPK12111843 {source="LIPID MAPS"} xref: Reaxys:1277549 {source="Reaxys"} is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H18O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FNTJVYCFNVUBOL-ZUGPOPFOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "462.36040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "462.07983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" xsd:string [Term] id: CHEBI:75769 name: B vitamin namespace: chebi_ontology def: "Any member of the group of eight water-soluble vitamins originally thought to be a single compound (vitamin B) that play important roles in cell metabolism. The group comprises of vitamin B1, B2, B3, B5, B6, B7, B9, and B12 (Around 20 other compounds were once thought to be B vitamins but are no longer classified as such)." [] subset: 3_STAR synonym: "B vitamins" RELATED [ChEBI] synonym: "B-group vitamin" RELATED [ChEBI] synonym: "B-group vitamins" RELATED [ChEBI] synonym: "vitamin B" RELATED [ChEBI] xref: MetaCyc:B-vitamins xref: PMID:22743781 {source="Europe PMC"} xref: PMID:23093174 {source="Europe PMC"} xref: PMID:23238962 {source="Europe PMC"} xref: PMID:23449527 {source="Europe PMC"} xref: PMID:23462586 {source="Europe PMC"} xref: PMID:23690582 {source="Europe PMC"} xref: Wikipedia:B_vitamin is_a: CDNO:0000014 ! vitamin (molecular entity) [Term] id: CHEBI:75832 name: iron(2+) sulfate (anhydrous) namespace: chebi_ontology def: "A compound of iron and sulfate in which the ratio of iron(2+) to sulfate ions is 1:1. Various hydrates occur naturally - most commonly the heptahydrate, which loses water to form the tetrahydrate at 57degreeC and the monohydrate at 65degreeC." [] subset: 3_STAR synonym: "Fe(II)SO4" RELATED [ChEBI] synonym: "ferrous sulfate" EXACT [] synonym: "ferrous sulfate" RELATED [ChemIDplus] synonym: "ferrous sulfate (anh.)" RELATED [ChEBI] synonym: "ferrous sulfate (anhydrous)" RELATED [ChEBI] synonym: "ferrous sulfate anhydrous" RELATED [ChemIDplus] synonym: "FeSO4" RELATED [ChEBI] synonym: "iron sulfate (1:1)" RELATED [ChemIDplus] synonym: "iron(2+) sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "iron(2+) sulfate (anh.)" RELATED [ChEBI] synonym: "iron(II) sulfate" RELATED [ChEBI] synonym: "iron(II) sulfate (1:1)" RELATED [ChemIDplus] xref: CAS:7720-78-7 {source="ChemIDplus"} xref: MetaCyc:CPD0-2386 xref: PPDB:1399 xref: Reaxys:4933679 {source="Reaxys"} xref: Wikipedia:Iron(II)_sulfate is_a: CHEBI:190420 ! inorganic iron salt is_a: CHEBI:24840 ! inorganic sulfate salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "FeO4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Fe.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BAUYGSIQEAFULO-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "151.90800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "151.88667" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Fe++].[O-]S([O-])(=O)=O" xsd:string [Term] id: CHEBI:75839 name: quercetin 4'-O-beta-D-glucopyranoside namespace: chebi_ontology def: "A quercetin O-glucoside that is quercetin with a beta-D-glucosyl residue attached at position 4'." [] subset: 3_STAR synonym: "2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "quercetin 4ʼ-O-β-D-glucopyranoside" RELATED [] synonym: "Spiraein" RELATED [HMDB] synonym: "Spiraeoside" RELATED [HMDB] xref: CAS:20229-56-5 {source="ChemIDplus"} xref: HMDB:HMDB0037932 xref: Patent:KR20100138395 xref: PMID:16102260 {source="Europe PMC"} xref: PMID:16218662 {source="Europe PMC"} xref: PMID:20378972 {source="Europe PMC"} xref: PMID:7880864 {source="Europe PMC"} xref: PMID:973455 {source="Europe PMC"} xref: Reaxys:68011 {source="Reaxys"} xref: Wikipedia:Spiraeoside is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H20O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OIUBYZLTFSLSBY-HMGRVEAOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "464.37630" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "464.09548" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2oc3cc(O)cc(O)c3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:75902 name: hispidulin namespace: chebi_ontology alt_id: CHEBI:5732 def: "A monomethoxyflavone that is scutellarein methylated at position 6." [] subset: 3_STAR synonym: "4',5,7-Trihydroxy-6-methoxyflavone" RELATED [ChemIDplus] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "Dinatin" RELATED [KEGG_COMPOUND] synonym: "Hispidulin" EXACT [KEGG_COMPOUND] synonym: "NSC 122415" RELATED [ChemIDplus] synonym: "Scutellarein 6-methyl ether" RELATED [KEGG_COMPOUND] xref: CAS:1447-88-7 {source="ChemIDplus"} xref: CAS:1447-88-7 {source="KEGG COMPOUND"} xref: KEGG:C10058 xref: KNApSAcK:C00001050 xref: LIPID_MAPS_instance:LMPK12111159 {source="LIPID MAPS"} xref: PMID:11585687 {source="Europe PMC"} xref: PMID:20117183 {source="Europe PMC"} xref: PMID:20698539 {source="Europe PMC"} xref: PMID:20734985 {source="Europe PMC"} xref: PMID:20738216 {source="Europe PMC"} xref: PMID:21087351 {source="Europe PMC"} xref: PMID:21162116 {source="Europe PMC"} xref: PMID:21329950 {source="Europe PMC"} xref: PMID:21552369 {source="Europe PMC"} xref: PMID:22418930 {source="Europe PMC"} xref: PMID:22674731 {source="Europe PMC"} xref: PMID:22759588 {source="Europe PMC"} xref: PMID:22978216 {source="Europe PMC"} xref: PMID:23189738 {source="Europe PMC"} xref: PMID:23791609 {source="Europe PMC"} xref: PMID:24009700 {source="Europe PMC"} xref: PMID:24068521 {source="Europe PMC"} xref: Reaxys:1293933 {source="Reaxys"} xref: Wikipedia:Hispidulin is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IHFBPDAQLQOCBX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "300.26290" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "300.06339" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1" xsd:string [Term] id: CHEBI:7602 name: nobiletin namespace: chebi_ontology def: "A methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3' and 4' respectively." [] subset: 3_STAR synonym: "2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "5,6,7,8,3',4'-Hexamethoxyflavone" RELATED [KEGG_COMPOUND] synonym: "Hexamethoxyflavone" RELATED [KEGG_COMPOUND] xref: CAS:478-01-3 {source="ChemIDplus"} xref: CAS:478-01-3 {source="NIST Chemistry WebBook"} xref: CAS:478-01-3 {source="KEGG COMPOUND"} xref: HMDB:HMDB0029540 xref: KEGG:C10112 xref: KNApSAcK:C00001076 xref: LINCS:LSM-2130 xref: LIPID_MAPS_instance:LMPK12111468 {source="LIPID MAPS"} xref: PMID:25488359 {source="Europe PMC"} xref: PMID:25845666 {source="Europe PMC"} xref: Reaxys:360887 {source="Reaxys"} xref: Wikipedia:Nobiletin is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H22O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MRIAQLRQZPPODS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "402.39460" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "402.13147" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1OC)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1" xsd:string [Term] id: CHEBI:7603) name: Nobilin is_a: CHEBI:26658 ! sesquiterpenoid [Term] id: CHEBI:7609 name: nomilin namespace: chebi_ontology subset: 2_STAR synonym: "Nomilin" EXACT [KEGG_COMPOUND] synonym: "nomilin" RELATED [] xref: CAS:1063-77-0 {source="KEGG COMPOUND"} xref: KEGG:C08773 xref: KNApSAcK:C00003722 is_a: CHEBI:36615 ! triterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H34O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KPDOJFFZKAUIOE-WNGDLQANSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "514.565" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "514.22028" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c3ccoc3)[C@@]12C" xsd:string [Term] id: CHEBI:76125 name: (+)-epicatechin namespace: chebi_ontology def: "A catechin that is flavan carrying five hydroxy substituents at positions 3, 3', 4', 5 and 7 (the 2S,3S-stereoisomer)." [] subset: 3_STAR synonym: "(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC] synonym: "(2S,3S)-3',4',5,7-tetrahydroxyflavan-3-ol" RELATED [ChEBI] synonym: "(2S,3S)-3,3',4',5,7-pentahydroxyflavan" RELATED [ChEBI] synonym: "ent-Epicatechin" RELATED [KEGG_COMPOUND] xref: CAS:35323-91-2 {source="KEGG COMPOUND"} xref: CAS:35323-91-2 {source="ChemIDplus"} xref: KEGG:C09728 xref: KNApSAcK:C00000957 xref: PMID:15568761 {source="Europe PMC"} xref: Reaxys:3655328 {source="Reaxys"} is_a: CHEBI:23053 ! catechin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H14O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PFTAWBLQPZVEMU-ZFWWWQNUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "290.26810" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "290.07904" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:76132 name: (+)-catechin-3-O-gallate namespace: chebi_ontology def: "A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-catechin." [] subset: 3_STAR synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate" EXACT IUPAC_NAME [IUPAC] xref: Reaxys:4240294 {source="Reaxys"} is_a: CHEBI:23053 ! catechin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H18O10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LSHVYAFMTMFKBA-PZJWPPBQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "442.37230" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "442.09000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:76193 name: (E)-trans-miyabenol C namespace: chebi_ontology def: "A benzofuran-derived stilbenoid that is a homotrimer obtained by cyclotrimerisation of resveratrol." [] subset: 3_STAR synonym: "(+)-trans-miyabenol C" RELATED [ChEBI] synonym: "(2S,2'R,3S,3'R)-3'-(3,5-dihydroxyphenyl)-2,2'-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,2',3,3'-tetrahydro-3,4'-bi-1-benzofuran-6,6'-diol" EXACT IUPAC_NAME [IUPAC] synonym: "miyabenol C" RELATED [ChEBI] synonym: "trans-miyabenol C" RELATED [ChEBI] xref: CBA:380052 {source="Europe PMC"} xref: Patent:EP0998924 xref: Patent:WO9904776 xref: PMID:12518232 {source="Europe PMC"} xref: PMID:18001803 {source="Europe PMC"} xref: PMID:21139245 {source="Europe PMC"} xref: PMID:21761862 {source="Europe PMC"} xref: PMID:22209460 {source="Europe PMC"} xref: PMID:23145924 {source="Europe PMC"} xref: PMID:23157192 {source="Europe PMC"} xref: PMID:23270496 {source="Europe PMC"} xref: PMID:24456249 {source="Europe PMC"} xref: PMID:7700990 {source="Europe PMC"} xref: Reaxys:4777735 {source="Reaxys"} xref: Wikipedia:Miyabenol_C is_a: CHEBI:26195 ! polyphenol is_a: CHEBI:36615 ! triterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C42H32O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1+/t38-,40+,41+,42-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RKFYYCKIHVEWHX-YOBICRQBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "680.69810" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "680.20463" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(\\C=C\\c2cc(O)cc3O[C@@H]([C@H](c23)c2cc(O)cc3O[C@H]([C@@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)c2ccc(O)cc2)cc1" xsd:string [Term] id: CHEBI:7623 name: Norbixin namespace: chebi_ontology subset: 2_STAR synonym: "Norbixin" EXACT [KEGG_COMPOUND] synonym: "Norbixin" RELATED [] xref: CAS:542-40-5 {source="KEGG COMPOUND"} xref: KEGG:C08608 xref: KNApSAcK:C00003782 is_a: CHEBI:23849 ! diterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H28O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13+,22-14+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZVKOASAVGLETCT-UOGKPENDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "380.478" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "380.19876" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\C(O)=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)=O" xsd:string [Term] id: CHEBI:7713 name: Obacunone namespace: chebi_ontology subset: 2_STAR synonym: "Obacunone" EXACT [KEGG_COMPOUND] synonym: "Obacunone" RELATED [] xref: CAS:751-03-1 {source="KEGG COMPOUND"} xref: KEGG:C08775 xref: KNApSAcK:C00003723 is_a: CHEBI:36615 ! triterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C26H30O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MAYJEFRPIKEYBL-OASIGRBWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "454.513" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "454.19915" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)OC(C)(C)[C@@H]4CC(=O)[C@@]3(C)[C@]11O[C@@H]1C(=O)O[C@H]2c1ccoc1" xsd:string [Term] id: CHEBI:77131 name: sinapic acid namespace: chebi_ontology def: "A monohydroxycinnamic acid that is cinnamic acid in which the phenyl hydrogens at positions 3, 4, and 5 are replaced by methoxy, hydroxy, and methoxy groups, respectively." [] subset: 3_STAR synonym: "3,5-dimethoxy-4-hydroxycinnamic acid" RELATED [] synonym: "3,5-dimethoxy-4-hydroxycinnamic acid" RELATED [ChEBI] synonym: "3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:530-59-6 {source="KEGG COMPOUND"} xref: CAS:530-59-6 {source="NIST Chemistry WebBook"} xref: CAS:530-59-6 {source="ChemIDplus"} xref: DrugBank:DB08587 xref: KEGG:C00482 xref: Wikipedia:Sinapinic_acid is_a: CHEBI:24689 ! hydroxycinnamic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PCMORTLOPMLEFB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "224.21000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "224.06847" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(C=CC(O)=O)cc(OC)c1O" xsd:string [Term] id: CHEBI:77151 name: ginsenoside Rg2 namespace: chebi_ontology def: "A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 6 has been converted to the corresponding alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position." [] subset: 3_STAR synonym: "(3beta,6alpha,12beta)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "(3beta,6alpha,12beta)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Chikusetsusaponin I" RELATED [ChemIDplus] synonym: "Ginsenoside C" RELATED [HMDB] synonym: "ginsenoside Rg2" EXACT [UniProt] synonym: "ginsenoside Rg2" RELATED [] synonym: "Prosapogenin C2" RELATED [ChemIDplus] xref: Beilstein:6627213 {source="ChemIDplus"} xref: CAS:52286-74-5 {source="ChemIDplus"} xref: HMDB:HMDB0035395 xref: MetaCyc:CPD-15444 {source="SUBMITTER"} xref: PMID:12661769 {source="Europe PMC"} xref: PMID:15617510 {source="Europe PMC"} xref: PMID:19673396 {source="Europe PMC"} xref: PMID:20508917 {source="Europe PMC"} xref: PMID:22031031 {source="SUBMITTER"} xref: PMID:22062806 {source="Europe PMC"} xref: PMID:22261865 {source="Europe PMC"} xref: PMID:23626475 {source="Europe PMC"} xref: PMID:23742679 {source="Europe PMC"} xref: PMID:24117771 {source="Europe PMC"} xref: PMID:24198651 {source="Europe PMC"} xref: Reaxys:5720818 {source="Reaxys"} is_a: CHEBI:36615 ! triterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C42H72O13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AGBCLJAHARWNLA-DQUQINEDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "785.01330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "784.49729" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@@](C)(O)CCC=C(C)C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:77152 name: ginsenoside Rb2 namespace: chebi_ontology def: "A ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position." [] subset: 3_STAR synonym: "(20S)-ginsenoside Rb2" RELATED [UniProt] synonym: "(3beta,12beta)-20-{[6-O-(alpha-L-arabinopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Ginsenoside C" RELATED [ChemIDplus] synonym: "ginsenoside Rb2" RELATED [] synonym: "NSC 308878" RELATED [ChemIDplus] xref: CAS:11021-13-9 {source="ChemIDplus"} xref: HMDB:HMDB0034996 xref: MetaCyc:CPD-15451 {source="SUBMITTER"} xref: Patent:WO2006001654 xref: PMID:21811908 {source="Europe PMC"} xref: PMID:21811928 {source="Europe PMC"} xref: PMID:22031031 {source="Europe PMC"} xref: PMID:22534302 {source="Europe PMC"} xref: PMID:22717707 {source="Europe PMC"} xref: PMID:23271644 {source="Europe PMC"} xref: PMID:23670791 {source="Europe PMC"} xref: PMID:23717160 {source="Europe PMC"} xref: PMID:24369998 {source="Europe PMC"} xref: PMID:8798715 {source="Europe PMC"} xref: Reaxys:4901741 {source="Reaxys"} is_a: CHEBI:36615 ! triterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C53H90O22" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NODILNFGTFIURN-GZPRDHCNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1079.26850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1078.59237" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C" xsd:string [Term] id: CHEBI:77154 name: ginsenoside Rc namespace: chebi_ontology def: "A ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and alpha-L-arabinofuranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position." [] subset: 3_STAR synonym: "(3beta,12beta)-20-{[6-O-(alpha-L-arabinofuranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "ginsenoside Rc" EXACT [UniProt] synonym: "NSC 310104" RELATED [ChemIDplus] synonym: "Panaxoside RC" RELATED [ChemIDplus] xref: Beilstein:1677618 {source="ChemIDplus"} xref: CAS:11021-14-0 {source="ChemIDplus"} xref: HMDB:HMDB0034995 xref: MetaCyc:CPD-15452 {source="SUBMITTER"} xref: Patent:WO2006001654 xref: PMID:17268094 {source="Europe PMC"} xref: PMID:19961916 {source="Europe PMC"} xref: PMID:23224374 {source="Europe PMC"} xref: PMID:23411022 {source="Europe PMC"} xref: PMID:23568202 {source="Europe PMC"} xref: PMID:23918648 {source="Europe PMC"} xref: PMID:24013032 {source="Europe PMC"} xref: Reaxys:6888731 {source="Reaxys"} is_a: CHEBI:36615 ! triterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C53H90O22" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JDCPEKQWFDWQLI-LUQKBWBOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1079.26850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1078.59237" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C" xsd:string [Term] id: CHEBI:77366 name: (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid namespace: chebi_ontology def: "A very long-chain polyunsaturated fatty acid that is tetracosanoic acid having six double bonds located at positions 6, 9, 12, 15, 18 and 21 (the (6Z,9Z,12Z,15Z,18Z,21Z-isomer)." [] subset: 3_STAR synonym: "(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoic acid" RELATED [LIPID_MAPS] synonym: "All-cis-6,9,12,15,18,21-tetracosahexaenoic acid" RELATED [HMDB] synonym: "all-cis-tetracosa-6,9,12,15,18,21-hexaenoic acid" RELATED [ChEBI] synonym: "C24:6n-3" RELATED [LIPID_MAPS] synonym: "C24:6omega-3" RELATED [ChEBI] synonym: "Nisinic acid" RELATED [LIPID_MAPS] synonym: "THA" RELATED [LIPID_MAPS] xref: HMDB:HMDB0013025 xref: LIPID_MAPS_instance:LMFA01030822 {source="LIPID MAPS"} xref: PMID:11734571 {source="Europe PMC"} xref: PMID:12897190 {source="Europe PMC"} xref: PMID:20838618 {source="Europe PMC"} xref: PMID:21347745 {source="Europe PMC"} xref: Reaxys:7539663 {source="Reaxys"} is_a: CHEBI:25681 ! omega-3 fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H36O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-23H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YHGJECVSSKXFCJ-KUBAVDMBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "356.54140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "356.27153" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O" xsd:string [Term] id: CHEBI:77635 name: calcium phosphate namespace: chebi_ontology def: "A calcium salt composed of calcium and phosphate/diphosphate ions; present in milk and used for the mineralisation of calcified tissues." [] subset: 3_STAR xref: DrugBank:DBSALT002430 xref: Wikipedia:Calcium_phosphate is_a: CHEBI:190295 ! inorganic calcium salt is_a: CHEBI:190300 ! inorganic phosphate salt [Term] id: CHEBI:77791 name: luteolin 7-O-beta-D-glucoside(1-) namespace: chebi_ontology def: "A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of luteolin 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.)." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-4-oxo-4H-chromen-5-olate" EXACT IUPAC_NAME [IUPAC] synonym: "luteolin 7-O-beta-D-glucoside" RELATED [UniProt] synonym: "luteolin 7-O-β-D-glucoside(1−)" RELATED [] is_a: CHEBI:15864 ! luteolin property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H19O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/p-1/t16-,18-,19+,20-,21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PEFNSGRTCBGNAN-QNDFHXLGSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "447.36950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "447.09329" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:78320 name: 2-hydroxypropanoic acid namespace: chebi_ontology def: "A 2-hydroxy monocarboxylic acid that is propanoic acid in which one of the alpha-hydrogens is replaced by a hydroxy group." [] subset: 3_STAR synonym: "2-Hydroxypropanoic acid" EXACT [KEGG_COMPOUND] synonym: "2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-Hydroxypropionic acid" RELATED [KEGG_COMPOUND] synonym: "Lactic acid" RELATED [KEGG_COMPOUND] synonym: "lactic acid" RELATED [] xref: CAS:50-21-5 {source="KEGG COMPOUND"} xref: KEGG:C01432 xref: KEGG:D00111 is_a: CHEBI:64709 ! organic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JVTAAEKCZFNVCJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "90.07790" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.03169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(O)C(O)=O" xsd:string [Term] id: CHEBI:78689 name: hydrolysable tannin namespace: chebi_ontology def: "A tannin that yields gallic or ellagic acids upon acid hydrolysis." [] subset: 3_STAR synonym: "hydrolysable tannins" RELATED [ChEBI] synonym: "hydrolyzable tannin" RELATED [ChEBI] synonym: "hydrolyzable tannins" RELATED [ChEBI] xref: PMID:10647222 {source="Europe PMC"} xref: PMID:18855732 {source="Europe PMC"} xref: PMID:19695651 {source="Europe PMC"} xref: PMID:20390369 {source="Europe PMC"} xref: PMID:21725979 {source="Europe PMC"} xref: PMID:21805983 {source="Europe PMC"} xref: PMID:23449204 {source="Europe PMC"} xref: PMID:23724679 {source="Europe PMC"} xref: PMID:23798544 {source="Europe PMC"} xref: PMID:7765613 {source="Europe PMC"} xref: Wikipedia:Hydrolysable_tannin is_a: CHEBI:26848 ! tannin [Term] id: CHEBI:78802 name: diarylheptanoid namespace: chebi_ontology def: "A family of plant metabolites with a common 1,7-diphenylheptane structural skeleton, carrying various substituents. They are mainly distributed in the roots, rhizomes and bark of Alpinia, Zingiber, Curcuma and Alnus species." [] subset: 3_STAR synonym: "diarylheptanoid" RELATED [] synonym: "diarylheptanoids" RELATED [ChEBI] synonym: "diphenylheptanoid" RELATED [ChEBI] synonym: "diphenylheptanoids" RELATED [ChEBI] is_a: CHEBI:72544 ! flavonoids [Term] id: CHEBI:7889 name: paeoniflorin namespace: chebi_ontology subset: 2_STAR synonym: "Paeoniflorin" EXACT [KEGG_COMPOUND] synonym: "paeoniflorin" RELATED [] xref: CAS:23180-57-6 {source="KEGG COMPOUND"} xref: KEGG:C09959 xref: KNApSAcK:C00003011 is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H28O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YKRGDOXKVOZESV-WRJNSLSBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "480.463" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "480.16316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:79317 name: sinigrin namespace: chebi_ontology def: "An alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 4-[(sulfooxy)imino]but-1-en-4-yl group attached to the anomeric sulfur." [] subset: 3_STAR synonym: "1-S-[(1Z)-N-(sulfooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "2-Propenyl glucosinolate" RELATED [KEGG_COMPOUND] xref: CAS:3952-98-5 {source="KEGG COMPOUND"} xref: CAS:534-69-0 {source="ChemIDplus"} xref: HMDB:HMDB0034070 xref: KEGG:C08427 xref: KNApSAcK:C00001488 xref: PMID:23837634 {source="Europe PMC"} xref: PMID:24128451 {source="Europe PMC"} xref: PMID:24333031 {source="Europe PMC"} xref: Reaxys:1440056 {source="Reaxys"} xref: Wikipedia:Sinigrin is_a: CHEBI:24401 ! glycosinolate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H17NO9S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6-/t5-,7-,8+,9-,10+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PHZOWSSBXJXFOR-GLVDENFASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "359.376" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "359.03447" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CC=C" xsd:string [Term] id: CHEBI:7948 name: Pedunculagin namespace: chebi_ontology subset: 2_STAR synonym: "Pedunculagin" EXACT [KEGG_COMPOUND] synonym: "Pedunculagin" RELATED [] xref: CAS:7045-42-3 {source="KEGG COMPOUND"} xref: KEGG:C10236 xref: KNApSAcK:C00002932 is_a: CHEBI:26848 ! tannin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C34H24O22" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34?/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IYMHVUYNBVWXKH-ZITZVVOASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "784.543" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "784.07592" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12" xsd:string [Term] id: CHEBI:79628 name: gardenin B namespace: chebi_ontology def: "A tetramethoxyflavone that is tangeretin in which the methoxy group at position 5 has been replaced by a hydroxy group." [] subset: 3_STAR synonym: "5-Hydroxy-2-(4-methoxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one" RELATED [KEGG_COMPOUND] synonym: "5-Hydroxy-4',6,7,8-tetramethoxyflavone" RELATED [KEGG_COMPOUND] synonym: "5-hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "Demethyltangeretin" RELATED [KEGG_COMPOUND] synonym: "gardenin B" EXACT [UniProt] xref: CAS:2798-20-1 {source="KEGG COMPOUND"} xref: KEGG:C15109 xref: KNApSAcK:C00003883 xref: LIPID_MAPS_instance:LMPK12111451 {source="LIPID MAPS"} xref: PMID:11198823 {source="Europe PMC"} xref: PMID:19296377 {source="Europe PMC"} xref: PMID:23747095 {source="Europe PMC"} xref: PMID:25378691 {source="Europe PMC"} is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H18O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-9,21H,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LXEVSYZNYDZSOB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "358.34200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "358.10525" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1" xsd:string [Term] id: CHEBI:80096 is_a: CHEBI:166888 ! avenasterol [Term] id: CHEBI:80371 name: malonyldaidzin namespace: chebi_ontology def: "A glycosyloxyisoflavone that is daidzein substituted by a 6-O-(carboxyacetyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage." [] subset: 3_STAR synonym: "3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] xref: HMDB:HMDB0041263 xref: KEGG:C16191 xref: PMID:25053043 {source="Europe PMC"} xref: PMID:25070365 {source="Europe PMC"} xref: Reaxys:4895660 {source="Reaxys"} is_a: CHEBI:28197 ! daidzein property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H22O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17-,21-,22+,23-,24-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MTXMHWSVSZKYBT-ASDZUOGYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "502.42430" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "502.11113" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:80372 name: malonylgenistin namespace: chebi_ontology alt_id: CHEBI:133338 def: "A glycosyloxyisoflavone that is genistin in which the hydroxy hydrogen at position 6'' has been replaced by a malonyl group." [] subset: 3_STAR synonym: "5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "6''-Malonylgenistin" RELATED [HMDB] synonym: "genistein 7-O-beta-D-glucoside 6''-O-malonate" RELATED [ChEBI] synonym: "genistin malonate" RELATED [ChEBI] xref: HMDB:HMDB0029529 xref: KEGG:C16192 xref: LIPID_MAPS_instance:LMPK12050173 {source="LIPID MAPS"} xref: PMID:25070365 {source="Europe PMC"} xref: PMID:25916398 {source="Europe PMC"} xref: Reaxys:4896665 {source="Reaxys"} is_a: CHEBI:28088 ! genistein property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H22O13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/t16-,21-,22+,23-,24-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FRAUJUKWSKMNJY-RSEYPYQYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "518.42370" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "518.10604" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:80373 name: glycitin namespace: chebi_ontology def: "A glycosyloxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a hydroxy group at position 4' and a beta-D-glucopyranosyloxy group at position 7." [] subset: 3_STAR synonym: "3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Glycitein 7-O-glucoside" RELATED [KEGG_COMPOUND] xref: CAS:40246-10-4 {source="ChemIDplus"} xref: CAS:40246-10-4 {source="KEGG COMPOUND"} xref: HMDB:HMDB0002219 xref: KEGG:C16195 xref: KNApSAcK:C00010089 xref: PMID:24872524 {source="Europe PMC"} xref: PMID:25209298 {source="Europe PMC"} xref: Reaxys:4339336 {source="Reaxys"} is_a: CHEBI:34778 ! glycitein property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H22O10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OZBAVEKZGSOMOJ-MIUGBVLSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "446.40410" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "446.12130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1ccc(O)cc1)c2=O" xsd:string [Term] id: CHEBI:80374 name: malonylglycitin namespace: chebi_ontology def: "A glycosyloxyisoflavone that is glycitin substituted by a malonyl group at position 6''." [] subset: 3_STAR synonym: "3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "6''-O-malonylglycitin" RELATED [HMDB] xref: CAS:137705-39-6 {source="ChemIDplus"} xref: HMDB:HMDB0039323 xref: KEGG:C16197 xref: PMID:25053043 {source="Europe PMC"} xref: PMID:25916398 {source="Europe PMC"} xref: Reaxys:4896907 {source="Reaxys"} is_a: CHEBI:34778 ! glycitein property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H24O13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OWMHCYFEIJPHFB-GOZZSVHWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "532.45030" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "532.12169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc2c(cc1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1ccc(O)cc1)c2=O" xsd:string [Term] id: CHEBI:80438 name: Cyanidin 3-O-sophoroside namespace: chebi_ontology subset: 2_STAR xref: KEGG:C16306 is_a: CHEBI:38697 ! anthocyanin property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H31O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SXYMMDGPXYVCER-WGNLCONDSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "611.52540" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "611.16066" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:80441 name: Tulipanin namespace: chebi_ontology subset: 2_STAR synonym: "Delphinidin 3-O-rutinoside" RELATED [KEGG_COMPOUND] synonym: "Tulipanin" RELATED [] xref: HMDB:HMDB0038001 xref: KEGG:C16315 xref: KNApSAcK:C00006708 is_a: CHEBI:35218 ! anthocyanin cation property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H31O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PLKUTZNSKRWCCA-LTSKFBHWSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "611.52540" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "611.16066" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:8046 name: Phaseoloside D namespace: chebi_ontology subset: 2_STAR synonym: "Phaseoloside D" EXACT [KEGG_COMPOUND] synonym: "Phaseoloside D" RELATED [] xref: CAS:30937-16-7 {source="KEGG COMPOUND"} xref: KEGG:C08967 xref: KNApSAcK:C00003541 is_a: CHEBI:23849 ! diterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C65H104O31" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9,17-18,25,27-52,54-59,66-82H,10-16,19-24H2,1-8H3,(H,83,84)/t25-,27-,28-,29+,30+,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42+,43+,44+,45+,46-,47+,48-,49-,50-,51+,52+,54+,55-,56-,57+,58-,59-,61+,62-,63+,64+,65+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CVMFAOXHGIFMQV-BVXNWBLKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1381.505" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1380.65616" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4O[C@@H]4[C@@H](O)[C@H](O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C)C=C[C@@]76C)[C@@]5(C)CO)O[C@@H]([C@H]4O)C(O)=O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:8113 name: phlorizin namespace: chebi_ontology def: "An aryl beta-D-glucoside that is phloretin attached to a beta-D-glucopyranosyl residue at position 2' via a glycosidic linkage." [] subset: 3_STAR synonym: "3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Floridzin" RELATED [ChemIDplus] synonym: "Phloretin 2'-glucoside" RELATED [ChemIDplus] synonym: "Phlorhizin" RELATED [KEGG_COMPOUND] synonym: "Phloridzin" RELATED [KEGG_COMPOUND] synonym: "Phlorizin" EXACT [KEGG_COMPOUND] synonym: "phlorizin" EXACT [UniProt] synonym: "Phlorizoside" RELATED [ChemIDplus] xref: Beilstein:66621 {source="Beilstein"} xref: CAS:60-81-1 {source="ChemIDplus"} xref: CAS:60-81-1 {source="KEGG COMPOUND"} xref: HMDB:HMDB0036634 xref: KEGG:C01604 xref: KNApSAcK:C00000990 xref: LINCS:LSM-25654 xref: MetaCyc:CPD-12447 xref: Patent:CN102697895 xref: Patent:CN103214530 xref: PMID:18573104 {source="Europe PMC"} xref: PMID:24392851 {source="Europe PMC"} xref: Reaxys:66621 {source="Reaxys"} xref: Wikipedia:Phlorizin is_a: CHEBI:71230 ! dihydrochalcones property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H24O10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IOUVKUPGCMBWBT-QNDFHXLGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "436.40926" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "436.13695" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:81227 name: cinnamtannin A2 namespace: chebi_ontology def: "A proanthocyanidin isolated from Cinnamomum cassia." [] subset: 3_STAR synonym: "(1(2)R,1(3)R,1(4)R,2(2)R,2(3)R,2(4)R,3(2)R,3(3)R,3(4)S,4(2)R,4(3)R)-1(2),2(2),3(2),4(2)-tetrakis(3,4-dihydroxyphenyl)-1(3),1(4),2(3),2(4),3(3),3(4),4(3),4(4)-octahydro-1(2)H,2(2)H,3(2)H,4(2)2H-[1(4),2(8):2(4),3(8):3(4),4(8)-quater-1-benzopyran]-1(3),1(5),1(7),2(3),2(5),2(7),3(3),3(5),3(7),4(3),4(5),4(7)-dodecol" EXACT IUPAC_NAME [IUPAC] xref: HMDB:HMDB0037661 xref: KEGG:C17625 xref: PMID:23563558 {source="Europe PMC"} xref: Reaxys:4780804 {source="Reaxys"} is_a: CHEBI:26267 ! proanthocyanidin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C60H50O24" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QFLMUASKTWGRQE-JNIIMKSASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1155.02460" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1154.26920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:81337 name: cirsimaritin namespace: chebi_ontology def: "A dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5 and 4' respectively." [] subset: 3_STAR synonym: "4',5-dihydroxy-6,7-dimethoxyflavone" RELATED [ChEBI] synonym: "5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "7-Methylcapillarisin" RELATED [KEGG_COMPOUND] synonym: "cirsimaritin" EXACT [UniProt] synonym: "Scrophulein" RELATED [KEGG_COMPOUND] xref: CAS:6601-62-3 {source="KEGG COMPOUND"} xref: CAS:6601-62-3 {source="ChemIDplus"} xref: KEGG:C17785 xref: LIPID_MAPS_instance:LMPK12111163 {source="LIPID MAPS"} xref: PMID:25537192 {source="Europe PMC"} xref: PMID:25903150 {source="Europe PMC"} xref: Reaxys:1296636 {source="Reaxys"} is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H14O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZIIAJIWLQUVGHB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "314.28950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "314.07904" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)cc1" xsd:string [Term] id: CHEBI:81377 name: (+)-nootkatone namespace: chebi_ontology def: "A sesquiterpenoid that is 4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one which is substituted by methyl groups at positions 4 and 4a, and by an isopropenyl group at position 6 (the 4R,4aS,6R stereoisomer)." [] subset: 3_STAR synonym: "(+)-nootkatone" EXACT [UniProt] synonym: "(+)-nootkatone" RELATED [] synonym: "(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "nootkatone" RELATED [ChEBI] xref: CAS:4674-50-4 {source="NIST Chemistry WebBook"} xref: CAS:4674-50-4 {source="KEGG COMPOUND"} xref: CAS:4674-50-4 {source="ChemIDplus"} xref: HMDB:HMDB0013687 xref: KEGG:C17914 xref: KNApSAcK:C00016987 xref: Patent:US2012045806 xref: PMID:11441443 {source="Europe PMC"} xref: PMID:15962787 {source="Europe PMC"} xref: PMID:16272746 {source="Europe PMC"} xref: PMID:19333595 {source="Europe PMC"} xref: PMID:19630428 {source="Europe PMC"} xref: PMID:21354294 {source="Europe PMC"} xref: PMID:22238870 {source="Europe PMC"} xref: PMID:22308777 {source="Europe PMC"} xref: PMID:23025184 {source="Europe PMC"} xref: PMID:24704449 {source="Europe PMC"} xref: PMID:24747046 {source="Europe PMC"} xref: PMID:24938835 {source="Europe PMC"} xref: PMID:25189516 {source="Europe PMC"} xref: PMID:25326849 {source="Europe PMC"} xref: Wikipedia:Nootkatone is_a: CHEBI:26658 ! sesquiterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H22O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WTOYNNBCKUYIKC-JMSVASOKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "218.335" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "218.16707" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@]12(C(CC[C@H](C1)C(C)=C)=CC(C[C@H]2C)=O)C" xsd:string [Term] id: CHEBI:81708 name: Sodium iodate namespace: chebi_ontology subset: 2_STAR xref: CAS:7681-55-2 {source="KEGG COMPOUND"} xref: KEGG:C18366 is_a: CHEBI:38702 ! inorganic sodium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "INaO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/HIO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WTCBONOLBHEDIL-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "197.89240" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "197.87898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[O-]I(=O)=O" xsd:string [Term] id: CHEBI:8183 name: Physalien namespace: chebi_ontology subset: 2_STAR synonym: "Physalien" EXACT [KEGG_COMPOUND] synonym: "Physalien" RELATED [] synonym: "Zeaxanthin dipalmitate" RELATED [KEGG_COMPOUND] xref: CAS:144-67-2 {source="KEGG COMPOUND"} xref: KEGG:C08609 xref: KNApSAcK:C00003783 is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C72H116O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XACHQDDXHDTRLX-XLVVAOPESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1045.692" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1044.88736" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1" xsd:string [Term] id: CHEBI:8186 name: Physoperuvine namespace: chebi_ontology subset: 2_STAR synonym: "Physoperuvine" EXACT [KEGG_COMPOUND] synonym: "Physoperuvine" RELATED [] xref: CAS:60723-27-5 {source="KEGG COMPOUND"} xref: KEGG:C10864 xref: KNApSAcK:C00002299 is_a: CHEBI:22315 ! alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H15NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BKWVNPXVPQOROM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "141.211" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "141.11536" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN1C2CCC1(O)CCC2" xsd:string [Term] id: CHEBI:8191 name: all-trans-phytoene namespace: chebi_ontology def: "The all-trans-isomer of phytoene." [] subset: 3_STAR synonym: "(6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" RELATED [IUPAC] synonym: "7,7',8,8',11,11',12,12'-octahydro-psi,psi-carotene" RELATED [ChemIDplus] synonym: "7,8,11,12,7',8',11',12'-octahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC] synonym: "all-trans-phytoene" EXACT [UniProt] synonym: "all-trans-phytoene" RELATED [] synonym: "Phytoene" RELATED [KEGG_COMPOUND] xref: Beilstein:1845455 {source="Beilstein"} xref: CAS:540-04-5 {source="ChemIDplus"} xref: HMDB:HMDB0002181 xref: KEGG:C05413 xref: LIPID_MAPS_instance:LMPR01070254 {source="LIPID MAPS"} xref: MetaCyc:PHYTOENE xref: PMID:15705230 {source="Europe PMC"} xref: PMID:23144136 {source="Europe PMC"} xref: Reaxys:1845455 {source="Reaxys"} is_a: CHEBI:23042 ! carotene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H64" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YVLPJIGOMTXXLP-KEKOKYSKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "544.93616" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "544.50080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" xsd:string [Term] id: CHEBI:83231 name: xanthone glycoside namespace: chebi_ontology def: "Any member of the class of xanthones having one or more glycosyl residues attached at unspecified positions." [] subset: 3_STAR synonym: "xanthone glycosides" RELATED [ChEBI] is_a: CHEBI:51149 ! xanthones [Term] id: CHEBI:8367 name: Prebetanin namespace: chebi_ontology subset: 2_STAR synonym: "Prebetanin" EXACT [KEGG_COMPOUND] synonym: "Prebetanin" RELATED [] xref: CAS:13798-16-8 {source="KEGG COMPOUND"} xref: KEGG:C08567 xref: KNApSAcK:C00001606 is_a: CHEBI:22315 ! alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H26N2O16S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/t12-,14+,17-,18-,19+,20-,24-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OZXPZOHWSFDUDY-RYGANQNKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "630.534" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "630.10030" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2cc3C[C@@H](C(O)=O)\\[N+](=C/C=C4C[C@@H](NC(=C\\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:83820 name: non-proteinogenic amino acid namespace: chebi_ontology def: "Any amino-acid that is not naturally encoded in the genetic code of any organism." [] subset: 3_STAR synonym: "non-canonical amino acid" RELATED [ChEBI] synonym: "non-canonical amino acids" RELATED [ChEBI] synonym: "non-canonical amino-acid" RELATED [ChEBI] synonym: "non-canonical amino-acids" RELATED [ChEBI] synonym: "non-coded amino acid" RELATED [ChEBI] synonym: "non-coded amino acids" RELATED [ChEBI] synonym: "non-coded amino-acid" RELATED [ChEBI] synonym: "non-coded amino-acids" RELATED [ChEBI] synonym: "non-proteinogenic amino acids" RELATED [ChEBI] synonym: "non-proteinogenic amino-acid" RELATED [ChEBI] synonym: "non-proteinogenic amino-acids" RELATED [ChEBI] xref: Wikipedia:Non-proteinogenic_amino_acids is_a: CHEBI:33709 ! amino acid [Term] id: CHEBI:84048 name: resveratrol sulfate namespace: chebi_ontology def: "Any stilbenol that is the monosulfate derivative of resveratrol." [] subset: 3_STAR synonym: "resveratrol sulfates" RELATED [ChEBI] synonym: "resveratrol-sulfate" RELATED [ChEBI] synonym: "resveratrol-sulfates" RELATED [ChEBI] is_a: CHEBI:36027 ! stilbenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H12O6S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "308.30600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "308.03546" xsd:string [Term] id: CHEBI:84395 name: amylodextrin namespace: chebi_ontology def: "A linear dextrin or short chained amylose (DP 20-30) that can be produced by enzymatic hydrolysis of the alpha-1,6 glycosidic bonds or debranching amylopectin." [] subset: 3_STAR xref: CAS:9005-84-9 {source="ChemIDplus"} xref: Reaxys:9252180 {source="Reaxys"} is_a: CHEBI:23652 ! dextrins [Term] id: CHEBI:8454 name: progoitrin(1-) namespace: chebi_ontology def: "A xi-progoitrin(1-) that is the conjugate base of progoitrin." [] subset: 3_STAR synonym: "(R)-2-hydroxy-3-butenyl glucosinolate" RELATED [ChemIDplus] synonym: "(R)-2-hydroxybut-3-enylglucosinolate" RELATED [ChEBI] synonym: "1-S-[(3R)-3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "Progoitrin" RELATED [KEGG_COMPOUND] synonym: "progoitrin(1−)" RELATED [] xref: Beilstein:3725711 {source="Beilstein"} xref: Beilstein:6640047 {source="Beilstein"} xref: CAS:585-95-5 {source="KEGG COMPOUND"} xref: CAS:585-95-5 {source="ChemIDplus"} xref: KEGG:C08425 xref: Reaxys:6640047 {source="Reaxys"} is_a: CHEBI:24279 ! glucosinolate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H18NO10S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5-,6+,8+,9-,10+,11-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MYHSVHWQEVDFQT-ILPXZUKPSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "388.380" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "388.03776" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS([O-])(=O)=O)C[C@H](C=C)O" xsd:string [Term] id: CHEBI:85533 name: trans-4-hydroxy-L-proline betaine namespace: chebi_ontology alt_id: CHEBI:81 def: "An amino-acid betaine that is trans-4-hydroxy-L-proline zwitterion in which both of the hydrogens attached to the nitrogen have been replaced by methyl groups." [] subset: 3_STAR synonym: "(-)-betonicine" RELATED [KEGG_COMPOUND] synonym: "(2,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "(2S-trans)-2-carboxylato-4-hydroxy-1,1-dimethylpyrrolidinium" RELATED [ChemIDplus] synonym: "4-hydroxystachydrine" RELATED [HMDB] synonym: "betonicine" RELATED [ChemIDplus] synonym: "trans-4-hydroxy-L-proline betaine" EXACT [UniProt] xref: CAS:515-25-3 {source="KEGG COMPOUND"} xref: CAS:515-25-3 {source="ChemIDplus"} xref: HMDB:HMDB0029412 xref: KEGG:C08269 xref: KNApSAcK:C00001345 xref: PDBeChem:0XW xref: PMID:21838291 {source="Europe PMC"} xref: PMID:24056934 {source="SUBMITTER"} xref: PMID:25012968 {source="Europe PMC"} xref: Reaxys:4136404 {source="Reaxys"} is_a: CHEBI:22315 ! alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H13NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MUNWAHDYFVYIKH-RITPCOANSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "159.18300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "159.08954" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O" xsd:string [Term] id: CHEBI:85545 name: bismuth(3+) namespace: chebi_ontology def: "A bismuth cation having a net electric charge of +3." [] subset: 3_STAR synonym: "Bi(3+)" RELATED [ChEBI] synonym: "Bi(III) cation" EXACT IUPAC_NAME [IUPAC] synonym: "bismuth(3+)" EXACT IUPAC_NAME [IUPAC] synonym: "bismuth(III) cation" RELATED [ChEBI] synonym: "bisumth(3+) ion" RELATED [ChEBI] xref: HMDB:HMDB0002196 xref: PDBeChem:BS3 is_a: CDNO:0000012 ! trace element property_value: http://purl.obolibrary.org/obo/chebi/charge "+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Bi" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Bi/q+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JDIBGQFKXXXXPN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "208.979" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "208.97875" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Bi+3]" xsd:string [Term] id: CHEBI:8600 name: prunetin namespace: chebi_ontology def: "A hydroxyisoflavone that is genistein in which the hydroxy group at position 7 is replaced by a methoxy group." [] subset: 3_STAR synonym: "4',5-dihydroxy-7-methoxygenistein" RELATED [ChEBI] synonym: "4',5-dihydroxy-7-methoxyisoflavone" RELATED [ChEBI] synonym: "5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-benzopyrone" RELATED [ChemIDplus] synonym: "5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "7-O-methyl-genistein" RELATED [ChEBI] synonym: "Padmakastein" RELATED [HMDB] synonym: "Prunetin" EXACT [KEGG_COMPOUND] synonym: "prunetin" RELATED [] synonym: "Prunusetin" RELATED [HMDB] xref: CAS:552-59-0 {source="ChemIDplus"} xref: CAS:552-59-0 {source="KEGG COMPOUND"} xref: HMDB:HMDB0034127 xref: KEGG:C10521 xref: KNApSAcK:C00002564 xref: LINCS:LSM-3283 xref: LIPID_MAPS_instance:LMPK12050353 {source="LIPID MAPS"} xref: MetaCyc:CPD-3521 xref: Patent:CN101669935 xref: PMID:15408466 {source="Europe PMC"} xref: PMID:21305630 {source="Europe PMC"} xref: PMID:22010824 {source="Europe PMC"} xref: PMID:22148193 {source="Europe PMC"} xref: PMID:23265084 {source="Europe PMC"} xref: PMID:23438470 {source="Europe PMC"} xref: PMID:23597450 {source="Europe PMC"} xref: PMID:9105397 {source="Europe PMC"} xref: Reaxys:292155 {source="Reaxys"} xref: Wikipedia:Prunetin is_a: CHEBI:38755 ! hydroxyisoflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KQMVAGISDHMXJJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.26348" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "284.06847" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(O)c2c(c1)occ(-c1ccc(O)cc1)c2=O" xsd:string [Term] id: CHEBI:8630 name: pterostilbene namespace: chebi_ontology def: "A stilbenol that consists of trans-stilbene bearing a hydroxy group at position 4 as well as two methoxy substituents at positions 3' and 5'." [] subset: 3_STAR synonym: "(E)-1-hydroxy-4-(3,5-dimethoxy)styrylbenzene" RELATED [ChEBI] synonym: "(E)-3',5'-dimethoxy-4-stilbenol" RELATED [ChemIDplus] synonym: "(E)-4'-hydroxy-3,5-dimethoxystilbene" RELATED [ChEBI] synonym: "3',5'-dimethoxy-4-stilbenol" RELATED [ChemIDplus] synonym: "3',5'-dimethoxy-resveratrol" RELATED [ChEBI] synonym: "3,5-dimethoxy-4'-hydroxy-trans-stilbene" RELATED [ChEBI] synonym: "4-(2-(3,5-Dimethoxyphenyl)ethenyl)phenol" RELATED [ChemIDplus] synonym: "4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol" EXACT IUPAC_NAME [IUPAC] synonym: "4-[(E)-2-(3,5-dimethoxyphenyl)vinyl]phenol" RELATED [IUPAC] synonym: "Pterostilbene" EXACT [KEGG_COMPOUND] synonym: "pterostilbene" EXACT [UniProt] synonym: "pterostilbene" RELATED [] synonym: "trans-pterostilbene" RELATED [ChEBI] xref: CAS:537-42-8 {source="ChemIDplus"} xref: CAS:537-42-8 {source="KEGG COMPOUND"} xref: Chemspider:4445042 xref: FooDB:FDB012375 xref: HMDB:HMDB0130987 xref: KEGG:C10287 xref: KNApSAcK:C00002902 xref: LINCS:LSM-43245 xref: LIPID_MAPS_instance:LMPK13090015 {source="LIPID MAPS"} xref: MetaCyc:CPD-6959 xref: Patent:CN101912377 xref: Patent:EP2445488 xref: Patent:KR20120000824 xref: Patent:US2011224290 xref: PDBeChem:3RL xref: PMID:11312782 {source="Europe PMC"} xref: PMID:15264904 {source="Europe PMC"} xref: PMID:17726731 {source="Europe PMC"} xref: PMID:18366703 {source="Europe PMC"} xref: PMID:20499322 {source="Europe PMC"} xref: PMID:21084102 {source="Europe PMC"} xref: PMID:21116625 {source="Europe PMC"} xref: PMID:21482204 {source="Europe PMC"} xref: PMID:21838877 {source="Europe PMC"} xref: PMID:21902799 {source="Europe PMC"} xref: PMID:21928089 {source="Europe PMC"} xref: PMID:21936500 {source="Europe PMC"} xref: PMID:21944294 {source="Europe PMC"} xref: PMID:21982274 {source="Europe PMC"} xref: PMID:22038118 {source="Europe PMC"} xref: PMID:22094440 {source="Europe PMC"} xref: PMID:22099605 {source="Europe PMC"} xref: PMID:22273805 {source="Europe PMC"} xref: PMID:26249340 {source="Europe PMC"} xref: PMID:30570862 {source="Europe PMC"} xref: PMID:32125846 {source="Europe PMC"} xref: PMID:32525309 {source="Europe PMC"} xref: PMID:33737656 {source="Europe PMC"} xref: PMID:33801098 {source="Europe PMC"} xref: PMID:33849700 {source="Europe PMC"} xref: Reaxys:2054316 {source="Reaxys"} xref: Wikipedia:Pterostilbene is_a: CHEBI:26776 ! stilbenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H16O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VLEUZFDZJKSGMX-ONEGZZNKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "256.301" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "256.10994" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC1=CC(\\C=C\\C2=CC=C(O)C=C2)=CC(OC)=C1" xsd:string [Term] id: CHEBI:86369 name: 3-(3-hydroxyphenyl)-3-hydroxypropanoic acid namespace: chebi_ontology def: "A dihydroxy monocarboxylic acid that is 3-hydroxypropanoic acid substituted by a 3-hydroxyphenyl group at position 3." [] subset: 3_STAR synonym: "(3-Hydroxyphenyl)hydracrylic acid" RELATED [HMDB] synonym: "3'-Hydroxyphenylhydracrylic acid" RELATED [HMDB] synonym: "3-(3-Hydroxyphenyl)-3-hydroxypropionic acid" RELATED [HMDB] synonym: "3-(3-Hydroxyphenyl)hydracrylic acid" RELATED [HMDB] synonym: "3-(m-Hydroxyphenyl)hydracrylic acid" RELATED [HMDB] synonym: "3-hydroxy-3-(3-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-Hydroxy-3-(3-hydroxyphenyl)propionic acid" RELATED [HMDB] synonym: "3-Hydroxyphenyl-hydracrylic acid" RELATED [HMDB] synonym: "b-(m-Hydroxyphenyl)hydracrylic acid" RELATED [HMDB] synonym: "beta-(m-Hydroxyphenyl)hydracrylic acid" RELATED [HMDB] synonym: "HPHPA" RELATED [HMDB] xref: CAS:3247-75-4 {source="ChemIDplus"} xref: HMDB:HMDB0002643 xref: Reaxys:3201161 {source="Reaxys"} is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KHTAGVZHYUZYMF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "182.17330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.05791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(CC(O)=O)c1cccc(O)c1" xsd:string [Term] id: CHEBI:8824 name: trans-rhaponticin namespace: chebi_ontology def: "A rhaponticin in which the double bond adopts a trans-configuration. It possesses a range of pharmacological activities including antitumour, antiinflammatory, antilipemic and neuroprotective activities." [] subset: 3_STAR synonym: "(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol" RELATED [IUPAC] synonym: "(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol" RELATED [IUPAC] synonym: "(E)-rhaponticin" RELATED [ChEBI] synonym: "3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "ponticin" RELATED [ChemIDplus] synonym: "rhaponticin" RELATED [ChemIDplus] synonym: "rhaponticin" RELATED [UniProt] synonym: "rhaponticine" RELATED [ChemIDplus] synonym: "rhapontin" RELATED [ChemIDplus] xref: AGR:IND44126010 {source="Europe PMC"} xref: CAS:155-58-8 {source="ChemIDplus"} xref: FooDB:FDB008525 xref: KEGG:C10288 xref: KNApSAcK:C00002904 xref: LIPID_MAPS_instance:LMPK13090002 {source="LIPID MAPS"} xref: PMID:19235684 {source="Europe PMC"} xref: PMID:21782194 {source="Europe PMC"} xref: PMID:22121779 {source="Europe PMC"} xref: PMID:22452262 {source="Europe PMC"} xref: PMID:23220535 {source="Europe PMC"} xref: PMID:23364836 {source="Europe PMC"} xref: PMID:23421127 {source="Europe PMC"} xref: PMID:24362821 {source="Europe PMC"} xref: PMID:25127020 {source="Europe PMC"} xref: PMID:26598549 {source="Europe PMC"} xref: PMID:27930969 {source="Europe PMC"} xref: PMID:28364627 {source="Europe PMC"} xref: PMID:30015877 {source="Europe PMC"} xref: PMID:30666906 {source="Europe PMC"} xref: PMID:31095470 {source="Europe PMC"} xref: PMID:31108853 {source="Europe PMC"} xref: PMID:32662907 {source="Europe PMC"} xref: PMID:32926752 {source="Europe PMC"} xref: PMID:33088192 {source="Europe PMC"} xref: PMID:33494167 {source="Europe PMC"} xref: PMID:33605003 {source="Europe PMC"} xref: PMID:33770502 {source="Europe PMC"} xref: PMID:7362262 {source="Europe PMC"} xref: Wikipedia:Rhaponticin is_a: CHEBI:26195 ! polyphenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H24O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GKAJCVFOJGXVIA-DXKBKAGUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "420.414" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "420.14203" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC1=CC=C(\\C=C\\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O" xsd:string [Term] id: CHEBI:88354 name: 3-hydroxyphloretin 2'-O-xylosylglucoside namespace: chebi_ontology def: "An aryl beta-D-glucoside that is 3-hydroxyphloretin in which the hydroxyl hydrogen at position 2' is replaced by a 6-O-beta-D-xylosyl-beta-D-glucosyl group." [] subset: 3_STAR synonym: "2-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "3-hydroxyphloretin 2'-(6-O-beta-D-xylosyl-beta-D-glucoside)" RELATED [ChEBI] synonym: "3-hydroxyphloretin 2'-(6-O-beta-xylosyl-beta-glucoside)" RELATED [ChEBI] synonym: "3-hydroxyphloretin 2'-(6-O-xylosylglucoside)" RELATED [ChEBI] is_a: CHEBI:71230 ! dihydrochalcones property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C26H32O15" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C26H32O15/c27-11-6-15(31)19(13(29)4-2-10-1-3-12(28)14(30)5-10)17(7-11)40-26-24(37)22(35)21(34)18(41-26)9-39-25-23(36)20(33)16(32)8-38-25/h1,3,5-7,16,18,20-28,30-37H,2,4,8-9H2/t16-,18-,20+,21-,22+,23-,24-,25+,26-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ILXISCCVBSLKSX-SUFHHTCNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "584.524" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "584.17412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=CC(=CC(=C1C(=O)CCC2=CC(=C(C=C2)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O3)O)O)O" xsd:string [Term] id: CHEBI:88363 name: 8,5'-diferulic acid namespace: chebi_ontology def: "A polyphenol composed of two molecules of ferulic acid joined by a bond between positions 8 and 5'." [] subset: 3_STAR synonym: "(2E)-2-{5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "5-8'-Dehydrodiferulic acid" RELATED [ChEBI] synonym: "8,5'-DiFA" RELATED [ChEBI] synonym: "Ferulic acid 8-5-dehydrodimer" RELATED [ChEBI] xref: AGR:IND20539205 {source="Europe PMC"} xref: AGR:IND44357665 {source="Europe PMC"} xref: PMID:11600039 {source="Europe PMC"} xref: PMID:12569404 {source="Europe PMC"} xref: PMID:15602607 {source="Europe PMC"} xref: PMID:20638694 {source="Europe PMC"} xref: Reaxys:7051946 {source="Reaxys"} xref: Wikipedia:8\,5%27-Diferulic_acid is_a: CHEBI:26195 ! polyphenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H18O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b6-4+,14-8+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DEPVSDIYICBTJE-SITOFEAGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "386.353" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "386.10017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C=1C(O)=C(/C(=C\\C2=CC(OC)=C(O)C=C2)/C(=O)O)C=C(C1)/C=C/C(=O)O)C" xsd:string [Term] id: CHEBI:8870 name: Rishitin namespace: chebi_ontology subset: 2_STAR synonym: "Rishitin" EXACT [KEGG_COMPOUND] synonym: "Rishitin" RELATED [] xref: CAS:18178-54-6 {source="KEGG COMPOUND"} xref: KEGG:C09715 xref: KNApSAcK:C00003178 is_a: CHEBI:26191 ! polyol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H22O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XSCYYIVXGBKTOC-GZZJDILISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "222.324" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.16198" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1[C@@H](O)[C@H](O)CC2=C1C[C@@H](CC2)C(C)=C" xsd:string [Term] id: CHEBI:8907 name: rubixanthin namespace: chebi_ontology def: "A carotenol that is a natural xanthophyll pigment. It was formerly used as a food colourant (E161d), but approval for this purpose has been withdrawn throughout the European Union." [] subset: 3_STAR synonym: "(3R)-beta,psi-caroten-3-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(all-E,3R)-rubixanthin" RELATED [ChEBI] synonym: "E 161d" RELATED [ChEBI] synonym: "E161d" RELATED [ChEBI] synonym: "Natural yellow 27" RELATED [ChemIDplus] synonym: "Rubixanthin" EXACT [KEGG_COMPOUND] synonym: "rubixanthin" RELATED [] xref: Beilstein:2342671 {source="Beilstein"} xref: CAS:3763-55-1 {source="ChemIDplus"} xref: CAS:3763-55-1 {source="KEGG COMPOUND"} xref: HMDB:HMDB0035836 xref: KEGG:C08611 xref: KNApSAcK:C00003785 xref: LIPID_MAPS_instance:LMPR01070281 {source="LIPID MAPS"} xref: PMID:10563863 {source="Europe PMC"} xref: PMID:4762756 {source="Europe PMC"} xref: Reaxys:2342671 {source="Reaxys"} xref: Wikipedia:Rubixanthin is_a: CHEBI:27325 ! xanthophyll property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ABTRFGSPYXCGMR-AXXBKCDFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "552.87204" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "552.43312" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C" xsd:string [Term] id: CHEBI:89400 name: stigmastanol namespace: chebi_ontology def: "A 3-hydroxy steroid that is 5alpha-stigmastane which is substituted at the 3beta position by a hydroxy group." [] subset: 3_STAR synonym: "(3beta,5alpha)-stigmastan-3-ol" RELATED [IUPAC] synonym: "(3beta,5alpha,20S)-stigmastan-3-ol" RELATED [IUPAC] synonym: "(5alpha)-stigmastan-3beta-ol" EXACT IUPAC_NAME [IUPAC] synonym: "24alpha-ethylcholestanol" RELATED [ChemIDplus] synonym: "5,6-dihydro-beta-sitosterol" RELATED [ChemIDplus] synonym: "dihydrositosterin" RELATED [ChemIDplus] synonym: "fucostanol" RELATED [ChemIDplus] synonym: "sitostanol" RELATED [ChemIDplus] xref: CAS:83-45-4 {source="NIST Chemistry WebBook"} xref: CAS:83-45-4 {source="ChemIDplus"} xref: CAS:83-45-4 {source="KEGG COMPOUND"} xref: HMDB:HMDB0000494 xref: KEGG:C19644 xref: KNApSAcK:C00032163 xref: LIPID_MAPS_instance:LMST01040128 {source="LIPID MAPS"} xref: MetaCyc:CPD-8481 xref: PMID:10517218 {source="Europe PMC"} xref: PMID:10539742 {source="Europe PMC"} xref: PMID:11060358 {source="Europe PMC"} xref: PMID:16331855 {source="Europe PMC"} xref: PMID:16487675 {source="Europe PMC"} xref: PMID:1730022 {source="Europe PMC"} xref: Wikipedia:Stigmastanol is_a: CHEBI:26125 ! phytosterols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H52O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LGJMUZUPVCAVPU-HRJGVYIJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "416.724" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "416.40182" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@]12(CC[C@@H](C[C@@]1(CC[C@@]3([C@@]2(CC[C@]4([C@]3(CC[C@@]4([C@@](CC[C@H](C(C)C)CC)(C)[H])[H])[H])C)[H])[H])[H])O)C" xsd:string [Term] id: CHEBI:89634 name: Melanin namespace: chebi_ontology subset: 2_STAR xref: CAS:8049-97-6 {source="KEGG COMPOUND"} xref: HMDB:HMDB0004068 is_a: CHEBI:72544 ! flavonoids property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H10N2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUMBMVFBXHLACL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "318.284" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "318.06406" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1C(=O)C2=C3C(NC=C3C=4C(=O)C(=O)C(C)=C5NC=C2C54)=C1C" xsd:string [Term] id: CHEBI:90 name: (-)-epicatechin namespace: chebi_ontology alt_id: CHEBI:18484 def: "A catechin with (2R,3R)-configuration." [] subset: 3_STAR synonym: "(-)-Epicatechin" EXACT [KEGG_COMPOUND] synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC] xref: CAS:490-46-0 {source="KEGG COMPOUND"} xref: KEGG:C09727 xref: KNApSAcK:C00000956 xref: LINCS:LSM-20956 xref: LIPID_MAPS_instance:LMPK12020003 {source="LIPID MAPS"} xref: MetaCyc:CPD-7630 xref: PMID:10427682 {source="Europe PMC"} xref: PMID:7655336 {source="Europe PMC"} xref: Reaxys:92760 {source="Reaxys"} is_a: CHEBI:23053 ! catechin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H14O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PFTAWBLQPZVEMU-UKRRQHHQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "290.26810" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "290.07904" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(Oc2cc(O)cc(O)c2C[C@H]1O)c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:90236 name: (2E,6E)-farnesyl monophosphate namespace: chebi_ontology def: "A member of the class of farnesyl phosphates that is the monophosphatr derivative of (2E,6E)-farnesol" [] subset: 3_STAR synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl monophosphate" RELATED [ChEBI] synonym: "(2E,6E)-farnesol monophosphate" RELATED [ChEBI] synonym: "(2E,6E)-farnesyl monophosphate" RELATED [] synonym: "(2E,6E)-farnesyl phosphate" RELATED [ChEBI] synonym: "(trans,trans)-farnesyl monophosphate" RELATED [MetaCyc] synonym: "2-trans,6-trans-farnesyl monophosphate" RELATED [ChEBI] synonym: "Farnesyl monophosphate" RELATED [ChemIDplus] synonym: "Farnesyl phosphate" RELATED [KEGG_COMPOUND] synonym: "trans,trans-Farnesyl phosphate" RELATED [KEGG_COMPOUND] xref: CAS:15416-91-8 {source="ChemIDplus"} xref: KEGG:C20121 xref: MetaCyc:CPD-12587 xref: PMID:12911316 {source="Europe PMC"} xref: PMID:17092771 {source="Europe PMC"} xref: PMID:21395888 {source="Europe PMC"} xref: PMID:9606952 {source="Europe PMC"} xref: Reaxys:2736879 {source="Reaxys"} is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H27O4P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/b14-9+,15-11+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ALEWCKXBHSDCCT-YFVJMOTDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "302.347" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "302.16470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(\\C)(/CCC=C(C)C)=C\\CC\\C(=C\\COP(O)(=O)O)\\C" xsd:string [Term] id: CHEBI:90275) name: lactucopicrin is_a: CHEBI:26658 ! sesquiterpenoid [Term] id: CHEBI:9045 name: Sayanedine namespace: chebi_ontology subset: 2_STAR synonym: "Sayanedine" EXACT [KEGG_COMPOUND] synonym: "Sayanedine" RELATED [] xref: CAS:30564-92-2 {source="KEGG COMPOUND"} xref: HMDB:HMDB0030718 xref: KEGG:C10527 xref: KNApSAcK:C00002571 is_a: CHEBI:50753 ! isoflavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H14O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H14O5/c1-20-11-4-5-12-15(8-11)22-9-13(17(12)19)10-3-6-14(18)16(7-10)21-2/h3-9,18H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JSDXTLJPMLRQOB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "298.291" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "298.08412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc2c(c1)occ(-c1ccc(O)c(OC)c1)c2=O" xsd:string [Term] id: CHEBI:9048 name: Schisantherin A namespace: chebi_ontology subset: 2_STAR synonym: "Schisantherin A" EXACT [KEGG_COMPOUND] synonym: "Schisantherin A" RELATED [] xref: CAS:58546-56-8 {source="KEGG COMPOUND"} xref: KEGG:C10881 xref: KNApSAcK:C00002625 is_a: CHEBI:26848 ! tannin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H32O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UFCGDBKFOKKVAC-DSASHONVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "536.571" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "536.20463" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc2[C@H](OC(=O)c3ccccc3)[C@@](C)(O)[C@@H](C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC" xsd:string [Term] id: CHEBI:9055 name: scoparone namespace: chebi_ontology def: "A member of the class of coumarins that is esculetin in which the two hydroxy groups at positions 6 and 7 are replaced by methoxy groups. It is a major constituent of the Chinese herbal medicine Yin Chen Hao, and exhibits a variety of pharmacological activities such as anti-inflammatory, anti-allergic, and anti-tumor activities." [] subset: 3_STAR synonym: "6,7-dimethoxy-2H-1-benzopyran-2-one" RELATED [IUPAC] synonym: "6,7-dimethoxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "6,7-dimethoxybenzopyran-2-one" RELATED [ChemIDplus] synonym: "6,7-dimethoxycoumarin" RELATED [KEGG_COMPOUND] synonym: "6,7-dimethylesculetin" RELATED [ChemIDplus] synonym: "aesculetin dimethyl ether" RELATED [ChemIDplus] synonym: "escoparone" RELATED [ChemIDplus] synonym: "esculetin 6,7-dimethyl ether" RELATED [ChEBI] synonym: "esculetin dimethyl ether" RELATED [ChemIDplus] synonym: "O,O-dimethylesculetin" RELATED [ChEBI] synonym: "O-methylisoscopoletin" RELATED [ChEBI] synonym: "O-methylscopoletin" RELATED [ChEBI] synonym: "scoparon" RELATED [ChemIDplus] synonym: "scoparone" EXACT [UniProt] synonym: "scoparone" RELATED [] synonym: "scopoletin methyl ether" RELATED [ChEBI] synonym: "scopoletin monomethyl ether" RELATED [ChEBI] xref: CAS:120-08-1 {source="NIST Chemistry WebBook"} xref: CAS:120-08-1 {source="ChemIDplus"} xref: Chemspider:8110 xref: FooDB:FDB002774 xref: HMDB:HMDB0030818 xref: KEGG:C09311 xref: KNApSAcK:C00002498 xref: MetaCyc:CPD-14452 xref: PMID:157008 {source="Europe PMC"} xref: PMID:1830846 {source="Europe PMC"} xref: PMID:22068685 {source="Europe PMC"} xref: PMID:23086487 {source="Europe PMC"} xref: PMID:23930012 {source="Europe PMC"} xref: PMID:27188970 {source="Europe PMC"} xref: PMID:27306123 {source="Europe PMC"} xref: PMID:27869223 {source="Europe PMC"} xref: PMID:27929444 {source="Europe PMC"} xref: PMID:27983636 {source="Europe PMC"} xref: PMID:28623783 {source="Europe PMC"} xref: PMID:28950382 {source="Europe PMC"} xref: PMID:28970015 {source="Europe PMC"} xref: PMID:29164835 {source="Europe PMC"} xref: PMID:29793313 {source="Europe PMC"} xref: PMID:29901189 {source="Europe PMC"} xref: PMID:29921497 {source="Europe PMC"} xref: PMID:30119184 {source="Europe PMC"} xref: PMID:30360359 {source="Europe PMC"} xref: PMID:30736072 {source="Europe PMC"} xref: PMID:30861122 {source="Europe PMC"} xref: PMID:30934718 {source="Europe PMC"} xref: PMID:31421545 {source="Europe PMC"} xref: PMID:32000066 {source="Europe PMC"} xref: PMID:32521698 {source="Europe PMC"} xref: PMID:32877694 {source="Europe PMC"} xref: PMID:32961278 {source="Europe PMC"} xref: PMID:33090488 {source="Europe PMC"} xref: PMID:33560596 {source="Europe PMC"} xref: PMID:33894369 {source="Europe PMC"} xref: PMID:34410946 {source="Europe PMC"} xref: PMID:544448 {source="Europe PMC"} xref: PMID:700833 {source="Europe PMC"} xref: Reaxys:169572 {source="Reaxys"} xref: Wikipedia:Scoparone is_a: CHEBI:26004 ! phenylpropanoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H10O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GUAFOGOEJLSQBT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "206.197" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "206.05791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC1=C(OC)C=C2C=CC(=O)OC2=C1" xsd:string [Term] id: CHEBI:9062 name: scutellarein namespace: chebi_ontology def: "Flavone substituted with hydroxy groups at C-4', -5, -6 and -7." [] subset: 3_STAR synonym: "4',5,6,7-Tetrahydroxyflavanone" RELATED [ChemIDplus] synonym: "5,6,7,4'-Tetrahydroxyflavone" RELATED [ChemIDplus] synonym: "5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus] synonym: "5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "6-Hydroxyapigenin" RELATED [KEGG_COMPOUND] synonym: "Isocarthamidin" RELATED [KEGG_COMPOUND] synonym: "Scutellarein" EXACT [KEGG_COMPOUND] xref: CAS:529-53-3 {source="KEGG COMPOUND"} xref: CAS:529-53-3 {source="ChemIDplus"} xref: KEGG:C10184 xref: KNApSAcK:C00003834 xref: MetaCyc:CPD-12726 xref: PMID:10724177 {source="Europe PMC"} xref: Reaxys:289959 {source="Reaxys"} is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JVXZRQGOGOXCEC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "286.23630" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.04774" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1" xsd:string [Term] id: CHEBI:9127 name: Sesamolinol namespace: chebi_ontology subset: 2_STAR synonym: "Sesamolinol" EXACT [KEGG_COMPOUND] xref: CAS:100016-94-2 {source="KEGG COMPOUND"} xref: KEGG:C10883 xref: KNApSAcK:C00002626 is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H20O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OJVGWDJIYBTWDS-AFHBHXEDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "372.369" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "372.12090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(O[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3OCOc3c2)ccc1O" xsd:string [Term] id: CHEBI:9151 name: Sinalbin namespace: chebi_ontology subset: 2_STAR synonym: "p-Hydroxybenzyl glucosinolate" RELATED [KEGG_COMPOUND] synonym: "Sinalbin" EXACT [KEGG_COMPOUND] synonym: "Sinalbin" RELATED [] xref: CAS:20196-67-2 {source="KEGG COMPOUND"} xref: KEGG:C08426 xref: KNApSAcK:C00001487 is_a: CHEBI:24279 ! glucosinolate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H18NO10S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WWBNBPSEKLOHJU-LPUQOGTASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "425.434" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "425.04504" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](SC(Cc2ccc(O)cc2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:9159 name: sinensetin namespace: chebi_ontology def: "A pentamethoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 3' and 4' respectively." [] subset: 3_STAR synonym: "2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "5,6,7,3',4'-Pentamethoxyflavone" RELATED [KEGG_COMPOUND] synonym: "Pedalitin permethyl ether" RELATED [LIPID_MAPS] xref: CAS:2306-27-6 {source="ChemIDplus"} xref: CAS:2306-27-6 {source="KEGG COMPOUND"} xref: HMDB:HMDB0036633 xref: KEGG:C10186 xref: KNApSAcK:C00013596 xref: LINCS:LSM-3903 xref: LIPID_MAPS_instance:LMPK12111250 {source="LIPID MAPS"} xref: PMID:22438091 {source="Europe PMC"} xref: PMID:25735898 {source="Europe PMC"} xref: Reaxys:345748 {source="Reaxys"} xref: Wikipedia:Sinensetin is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H20O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LKMNXYDUQXAUCZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "372.36860" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "372.12090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1OC)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1" xsd:string [Term] id: CHEBI:9162 name: sinigrin(1-) namespace: chebi_ontology def: "An alkenylglucosinolate that is the conjugate base of sinigrin." [] subset: 3_STAR synonym: "1-S-[(1Z)-N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "1-S-[N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose" RELATED [IUPAC] synonym: "allylglucosinolate" RELATED [ChEBI] synonym: "Sinigrin" RELATED [KEGG_COMPOUND] synonym: "sinigrin" RELATED [UniProt] synonym: "sinigrin anion" RELATED [ChEBI] synonym: "sinigrin(1-)" RELATED [] xref: Beilstein:1407048 {source="Beilstein"} xref: CAS:3952-98-5 {source="KEGG COMPOUND"} xref: KEGG:C08427 xref: Reaxys:1407048 {source="Reaxys"} is_a: CHEBI:24279 ! glucosinolate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16NO9S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PHZOWSSBXJXFOR-GLVDENFASA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "358.368" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "358.02720" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CC=C" xsd:string [Term] id: CHEBI:9188 name: solanine namespace: chebi_ontology def: "A glycoalkaloid poison found in species of the nightshade family (Solanaceae), such as the potato (Solanum tuberosum). It is a trisccharide derivative of solanidine [(22beta)-solanid-5-en-3beta-ol]." [] subset: 3_STAR synonym: "alpha-Solanin" RELATED [ChemIDplus] synonym: "alpha-solanine" RELATED [ChEBI] synonym: "solanid-5-en-3beta-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Solanine" EXACT [KEGG_COMPOUND] synonym: "solanine" RELATED [] xref: Beilstein:77607 {source="ChemIDplus"} xref: CAS:20562-02-1 {source="ChemIDplus"} xref: CAS:20562-02-1 {source="KEGG COMPOUND"} xref: HMDB:HMDB0034202 xref: KEGG:C10820 xref: KNApSAcK:C00002262 xref: LINCS:LSM-3583 xref: MetaCyc:CPD-9211 xref: PMID:18022776 {source="Europe PMC"} xref: PMID:21485553 {source="Europe PMC"} xref: PMID:23411230 {source="Europe PMC"} xref: PMID:23454444 {source="Europe PMC"} xref: PMID:23473422 {source="Europe PMC"} xref: PMID:23494897 {source="Europe PMC"} xref: PMID:23790833 {source="Europe PMC"} xref: PMID:23954587 {source="Europe PMC"} xref: PMID:24051269 {source="Europe PMC"} xref: Reaxys:77607 {source="Reaxys"} xref: Wikipedia:Solanine is_a: CHEBI:22315 ! alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C45H73NO15" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZGVSETXHNHBTRK-UDJLNJFBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "868.05880" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "867.49802" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:9209 name: soyasapogenol B namespace: chebi_ontology def: "A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 22beta and 24-positions." [] subset: 3_STAR synonym: "(3beta,22beta)-olean-12-ene-3,22,24-triol" EXACT IUPAC_NAME [IUPAC] synonym: "24-hydroxysophoradiol" RELATED [MetaCyc] synonym: "soyasapogenol B" EXACT [UniProt] synonym: "soyasapogenol B" RELATED [] synonym: "soyasapogenol-B" RELATED [ChEBI] xref: CAS:595-15-3 {source="ChemIDplus"} xref: CAS:595-15-3 {source="KEGG COMPOUND"} xref: KEGG:C08980 xref: KNApSAcK:C00000256 xref: MetaCyc:CPD-7610 xref: Patent:WO0181612 xref: PMID:12172845 {source="Europe PMC"} xref: PMID:16478469 {source="Europe PMC"} xref: PMID:21480462 {source="Europe PMC"} xref: Reaxys:4911811 {source="Reaxys"} is_a: CHEBI:36615 ! triterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H50O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YOQAQNKGFOLRGT-UXXABWCISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "458.71620" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "458.37600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" xsd:string [Term] id: CHEBI:9210 name: Soyasaponin A1 namespace: chebi_ontology subset: 2_STAR synonym: "Soyasaponin A1" EXACT [KEGG_COMPOUND] xref: CAS:78693-94-4 {source="KEGG COMPOUND"} xref: KEGG:C08982 xref: KNApSAcK:C00003552 is_a: CHEBI:36615 ! triterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C59H96O29" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,49-,50-,51-,52-,53+,55+,56-,57+,58+,59+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XFXHYKZIZSNVSQ-TZRAUYBZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1269.378" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1268.60373" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O" xsd:string [Term] id: CHEBI:9211 name: soyasaponin I namespace: chebi_ontology def: "A triterpenoid saponin that is composed of soyasapogenol B having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage." [] subset: 3_STAR synonym: "(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid" RELATED [IUPAC] synonym: "soyasaponin 1" RELATED [ChEBI] synonym: "soyasaponin Bb" RELATED [ChEBI] synonym: "Soyasaponin I" EXACT [KEGG_COMPOUND] synonym: "soyasaponin I" RELATED [] xref: CAS:51330-27-9 {source="KEGG COMPOUND"} xref: CAS:51330-27-9 {source="ChemIDplus"} xref: KEGG:C08983 xref: KNApSAcK:C00003553 xref: MetaCyc:CPD-13255 xref: Patent:JP2010018552 xref: PMID:11394903 {source="Europe PMC"} xref: PMID:1294698 {source="Europe PMC"} xref: PMID:19060406 {source="Europe PMC"} xref: PMID:20350545 {source="Europe PMC"} xref: PMID:20923188 {source="Europe PMC"} xref: PMID:9491761 {source="Europe PMC"} xref: PMID:9501471 {source="Europe PMC"} xref: Reaxys:5375730 {source="Reaxys"} is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C48H78O18" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PTDAHAWQAGSZDD-IOVCITQVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "943.12210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "942.51882" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" xsd:string [Term] id: CHEBI:9228 name: Spinasaponin A namespace: chebi_ontology subset: 2_STAR synonym: "Spinasaponin A" EXACT [KEGG_COMPOUND] synonym: "Spinasaponin A" RELATED [] xref: CAS:25406-56-8 {source="KEGG COMPOUND"} xref: KEGG:C08984 xref: KNApSAcK:C00003554 is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C42H66O14" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BQPYEFAVIPEQIK-CGCSGISQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "794.967" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "794.44526" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O" xsd:string [Term] id: CHEBI:9254 name: magnesium distearate namespace: chebi_ontology subset: 3_STAR synonym: "magnesium dioctadecanoate" EXACT IUPAC_NAME [IUPAC] synonym: "magnesium distearate" EXACT [ChemIDplus] synonym: "magnesium octadecanoate" RELATED [ChemIDplus] synonym: "Magnesium stearate" RELATED [KEGG_COMPOUND] xref: Beilstein:3919702 {source="Beilstein"} xref: CAS:557-04-0 {source="ChemIDplus"} xref: CAS:557-04-0 {source="KEGG COMPOUND"} xref: Gmelin:777020 {source="Gmelin"} xref: KEGG:D02189 is_a: CHEBI:190299 ! organic magnesium salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "2C18H35O2.Mg" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C36H70MgO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2C18H36O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HQKMJHAJHXVSDF-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "591.24360" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "590.51245" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Mg++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O" xsd:string [Term] id: CHEBI:9271 name: stevioside namespace: chebi_ontology def: "A diterpene glycoside that is rubusoside in which the hydroxy group at position 2 of the allylic beta-D-glucoside has been converted to the corresponding beta-D-glucoside. It is a natural herbal sweetener that is 250-300 times sweeter than sucrose (though with a bitter aftertaste), extracted from the Stevia rebaudiana plant native to South America." [] subset: 3_STAR synonym: "1-O-{13alpha-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl}-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "13-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]kaur-16-en-18-oic acid beta-D-glucopyranosyl ester" RELATED [ChEBI] synonym: "stevioside" EXACT [KEGG_COMPOUND] synonym: "stevioside" EXACT [UniProt] synonym: "stevioside" RELATED [] synonym: "steviosin" RELATED [ChemIDplus] xref: AGR:IND606343899 {source="Europe PMC"} xref: CAS:57817-89-7 {source="ChemIDplus"} xref: CAS:57817-89-7 {source="KEGG COMPOUND"} xref: FooDB:FDB013538 xref: HMDB:HMDB0034945 xref: KEGG:C09189 xref: KNApSAcK:C00003485 xref: MetaCyc:CPD-14504 xref: PMID:14561506 {source="Europe PMC"} xref: PMID:15610349 {source="Europe PMC"} xref: PMID:28363166 {source="Europe PMC"} xref: PMID:30319406 {source="Europe PMC"} xref: PMID:30735218 {source="Europe PMC"} xref: PMID:30820204 {source="Europe PMC"} xref: PMID:30890404 {source="Europe PMC"} xref: PMID:31020296 {source="Europe PMC"} xref: PMID:31075241 {source="Europe PMC"} xref: PMID:31182573 {source="Europe PMC"} xref: Wikipedia:Stevioside is_a: CHEBI:23849 ! diterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C38H60O18" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UEDUENGHJMELGK-HYDKPPNVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "804.880" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "804.37797" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)C([C@]2([C@@]3([C@]([C@]4([C@]5(C[C@@](CC4)(C(C5)=C)O[C@H]6[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)[C@H]([C@H](O)[C@H](O6)CO)O)CC3)[H])(CCC2)C)[H])C)=O" xsd:string [Term] id: CHEBI:9349 name: sulfonyldimethane namespace: chebi_ontology subset: 3_STAR synonym: "Dimethyl sulfone" RELATED [KEGG_COMPOUND] synonym: "dimethyl sulfone" RELATED [IUPAC] synonym: "dimethyl sulfone" RELATED [UniProt] synonym: "dimethyl sulphone" RELATED [ChemIDplus] synonym: "methylsulfonylmethane" RELATED [NIST_Chemistry_WebBook] synonym: "Sulfonylbismethane" RELATED [KEGG_COMPOUND] synonym: "sulfonyldimethane" EXACT IUPAC_NAME [IUPAC] synonym: "sulphonylbismethane" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1737717 {source="Beilstein"} xref: CAS:67-71-0 {source="ChemIDplus"} xref: CAS:67-71-0 {source="NIST Chemistry WebBook"} xref: CAS:67-71-0 {source="KEGG COMPOUND"} xref: Gmelin:130437 {source="Gmelin"} xref: KEGG:C11142 is_a: CHEBI:33261 ! organosulfur compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H6O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HHVIBTZHLRERCL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "94.13384" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "94.00885" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CS(C)(=O)=O" xsd:string [Term] id: CHEBI:9400 name: tangeretin namespace: chebi_ontology def: "A pentamethoxyflavone flavone with methoxy groups at positions 4', 5, 6 , 7 and 8." [] subset: 3_STAR synonym: "4',5,6,7,8-pentamethoxyflavone" RELATED [ChemIDplus] synonym: "5,6,7,8,4'-Pentamethoxyflavone" RELATED [KEGG_COMPOUND] synonym: "5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChEBI] synonym: "5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "Tangeretin" EXACT [KEGG_COMPOUND] synonym: "tangeritin" RELATED [ChEBI] xref: Beilstein:351695 {source="Beilstein"} xref: CAS:481-53-8 {source="KEGG COMPOUND"} xref: CAS:481-53-8 {source="ChemIDplus"} xref: HMDB:HMDB0030539 xref: KEGG:C10190 xref: KNApSAcK:C00001105 xref: LINCS:LSM-2548 xref: LIPID_MAPS_instance:LMPK12111443 {source="LIPID MAPS"} xref: Patent:CN101947215 xref: Patent:CN102344429 xref: PMID:22476082 {source="Europe PMC"} xref: PMID:22585555 {source="Europe PMC"} xref: PMID:22850615 {source="Europe PMC"} xref: PMID:23137376 {source="Europe PMC"} xref: PMID:23254473 {source="Europe PMC"} xref: PMID:23265538 {source="Europe PMC"} xref: Reaxys:351695 {source="Reaxys"} xref: Wikipedia:Tangeritin is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H20O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ULSUXBXHSYSGDT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "372.36860" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "372.12090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1" xsd:string [Term] id: CHEBI:9433 name: Tellimagrandin I namespace: chebi_ontology subset: 2_STAR synonym: "1-Desgalloyleugeniin" RELATED [KEGG_COMPOUND] synonym: "Tellimagrandin I" EXACT [KEGG_COMPOUND] synonym: "Tellimagrandin I" RELATED [] xref: CAS:79786-08-6 {source="KEGG COMPOUND"} xref: KEGG:C10241 xref: KNApSAcK:C00002938 is_a: CHEBI:26848 ! tannin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C34H26O22" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34?/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YKDNTEQLKGYZHT-HTCCRONFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "786.558" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "786.09157" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1" xsd:string [Term] id: CHEBI:9454 name: Terminalin namespace: chebi_ontology subset: 2_STAR synonym: "Gallagic acid" RELATED [KEGG_COMPOUND] synonym: "Terminalin" EXACT [KEGG_COMPOUND] synonym: "Terminalin" RELATED [] xref: CAS:155144-63-1 {source="KEGG COMPOUND"} xref: KEGG:C10242 xref: KNApSAcK:C00002939 is_a: CHEBI:26848 ! tannin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H10O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H10O16/c29-5-1-3-7(17(33)15(5)31)9-13-11-12-14(28(40)44-23(11)19(35)21(9)41-25(3)37)10-8-4(2-6(30)16(32)18(8)34)26(38)42-22(10)20(36)24(12)43-27(13)39/h1-2,29-36H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UGAJKWZVPNVCIO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "602.370" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "601.99688" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc2c(c(O)c1O)c1c(oc2=O)c(O)c2oc(=O)c3c4c(oc(=O)c5cc(O)c(O)c(O)c45)c(O)c4oc(=O)c1c2c34" xsd:string [Term] id: CHEBI:9517 name: Theasaponin namespace: chebi_ontology subset: 2_STAR synonym: "Theasaponin" EXACT [KEGG_COMPOUND] synonym: "Theasaponin" RELATED [] xref: CAS:11055-93-9 {source="KEGG COMPOUND"} xref: KEGG:C08986 xref: KNApSAcK:C00003556 is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C59H92O27" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50)42(41(73)43(83-53)48(74)75)82-51-40(72)38(70)37(69)30(19-60)80-51/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BWPGKXYWPBQBPV-MWQJAWBESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1233.348" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1232.58260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C\\C=C(\\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C" xsd:string [Term] id: CHEBI:9518 name: theasinensin A namespace: chebi_ontology def: "A biflavonoid that is obtained by coupling of two molecules of (-)-epigallocatechin 3-gallate resulting in a bond between positions C-2 of the hydroxyphenyl ring. It is a natural product found in oolong tea." [] subset: 3_STAR synonym: "(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-diyl)bis{[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2,3-diyl]} bis(3,4,5-trihydroxybenzoate)" RELATED [IUPAC] synonym: "(4,4',5,5',6,6'-hexahydroxy[biphenyl]-2,2'-diyl)bis[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-chromene-2,3-diyl] bis(3,4,5-trihydroxybenzoate)" EXACT IUPAC_NAME [IUPAC] synonym: "theasinensin A" EXACT [KEGG_COMPOUND] synonym: "theasinensin A" RELATED [] xref: AGR:IND606662805 {source="Europe PMC"} xref: CAS:89064-31-3 {source="KEGG COMPOUND"} xref: Chemspider:390965 xref: FooDB:FDB018261 xref: HMDB:HMDB0038360 xref: KEGG:C09972 xref: KNApSAcK:C00001010 xref: LIPID_MAPS_instance:LMPK12030006 {source="LIPID MAPS"} xref: PMID:11312805 {source="Europe PMC"} xref: PMID:14735433 {source="Europe PMC"} xref: PMID:21082860 {source="Europe PMC"} xref: PMID:21864060 {source="Europe PMC"} xref: PMID:21881268 {source="Europe PMC"} xref: PMID:24011231 {source="Europe PMC"} xref: PMID:24947273 {source="Europe PMC"} xref: PMID:25576246 {source="Europe PMC"} xref: PMID:27309380 {source="Europe PMC"} xref: PMID:28831484 {source="Europe PMC"} xref: PMID:30530630 {source="Europe PMC"} xref: PMID:32255112 {source="Europe PMC"} xref: PMID:33619960 {source="Europe PMC"} xref: PMID:34201131 {source="Europe PMC"} xref: PMID:34208050 {source="Europe PMC"} xref: PMID:34299073 {source="Europe PMC"} xref: PMID:34420207 {source="Europe PMC"} xref: Wikipedia:Theasinensin_A is_a: CHEBI:166895 ! procyanidin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C44H34O22" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YUULFXAQUWEYNP-GXAWFILRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "914.734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "914.15417" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)[C@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)=C1" xsd:string [Term] id: CHEBI:9522 name: theogallin namespace: chebi_ontology def: "A gallate ester resulting from the formal condensation of gallic acid with the (5R)-hydroxy group of (-)-quinic acid (i.e. the hydroxy group on the same side of the cyclohexane ring as the carboxy group)." [] subset: 3_STAR synonym: "(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Theogallin" EXACT [KEGG_COMPOUND] synonym: "theogallin" RELATED [] xref: Beilstein:2226689 {source="Beilstein"} xref: CAS:17365-11-6 {source="KEGG COMPOUND"} xref: KEGG:C10834 xref: KNApSAcK:C00002676 xref: PMID:17725856 {source="Europe PMC"} xref: PMID:17910815 {source="Europe PMC"} xref: Reaxys:3169213 {source="Reaxys"} is_a: CHEBI:24182 ! gallotannin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H16O10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LDPLFHGGZNSKDS-FTBFGRRBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "344.27084" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "344.07435" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)C(O)=O" xsd:string [Term] id: CHEBI:9577 name: (-)-alpha-thujone namespace: chebi_ontology def: "The (1S,4R,5R)-stereoisomer of alpha-thujone." [] subset: 3_STAR synonym: "(-)-3-thujanone" RELATED [NIST_Chemistry_WebBook] synonym: "(1S,4R,5R)-(-)-3-thujanone" RELATED [NIST_Chemistry_WebBook] synonym: "(1S,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC] synonym: "(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC] synonym: "(1S,4R,5R)-thujan-3-one" EXACT IUPAC_NAME [IUPAC] synonym: "(−)-α-thujone" RELATED [] synonym: "[1S-(1alpha,4alpha,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-thujone" RELATED [NIST_Chemistry_WebBook] synonym: "l-thujone" RELATED [ChemIDplus] synonym: "Thujon" RELATED [ChemIDplus] synonym: "Thujone" RELATED [KEGG_COMPOUND] xref: Beilstein:4660369 {source="ChemIDplus"} xref: CAS:546-80-5 {source="ChemIDplus"} xref: CAS:546-80-5 {source="NIST Chemistry WebBook"} xref: CAS:546-80-5 {source="KEGG COMPOUND"} xref: KEGG:C09906 xref: KNApSAcK:C00000804 xref: KNApSAcK:C00003064 xref: LIPID_MAPS_instance:LMPR0102120019 {source="LIPID MAPS"} xref: MetaCyc:CPD-14067 xref: PMID:17260254 {source="Europe PMC"} xref: PMID:24486357 {source="Europe PMC"} xref: Reaxys:4660369 {source="Reaxys"} is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "USMNOWBWPHYOEA-MRTMQBJTSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.23344" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.12012" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12C[C@]1(CC(=O)[C@@H]2C)C(C)C" xsd:string [Term] id: CHEBI:9630 name: tomatine namespace: chebi_ontology def: "A steroid alkaloid that is tomatidine in which the hydroxy group at position 3 is linked to lycotetraose, a tetrasaccharide composed of two units of D-glucose, one unit of D-xylose, and one unit of D-galactose." [] subset: 3_STAR synonym: "(22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "(3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside" RELATED [ChemIDplus] synonym: "A''-Tomatidine" RELATED [ChemIDplus] synonym: "alpha-tomatine" RELATED [ChemIDplus] synonym: "lycopersicin" RELATED [ChemIDplus] synonym: "Tomatin" RELATED [HMDB] synonym: "Tomatine" EXACT [KEGG_COMPOUND] synonym: "tomatine" RELATED [] xref: Beilstein:78250 {source="Beilstein"} xref: CAS:17406-45-0 {source="KEGG COMPOUND"} xref: CAS:17406-45-0 {source="ChemIDplus"} xref: HMDB:HMDB0034103 xref: KEGG:C10827 xref: KNApSAcK:C00002268 xref: LIPID_MAPS_instance:LMST01150015 {source="LIPID MAPS"} xref: PMID:17585910 {source="Europe PMC"} xref: PMID:17979099 {source="Europe PMC"} xref: PMID:19457446 {source="Europe PMC"} xref: PMID:19514731 {source="Europe PMC"} xref: PMID:20300588 {source="Europe PMC"} xref: PMID:21264526 {source="Europe PMC"} xref: PMID:21541327 {source="Europe PMC"} xref: PMID:23448507 {source="Europe PMC"} xref: PMID:25772114 {source="Europe PMC"} xref: Reaxys:78250 {source="Reaxys"} xref: Wikipedia:Tomatine is_a: CHEBI:22315 ! alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C50H83NO21" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "REJLGAUYTKNVJM-SGXCCWNXSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1034.18816" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1033.54576" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:9647 name: Trachelogenin namespace: chebi_ontology subset: 2_STAR synonym: "(-)-Trachelogenin" RELATED [KEGG_COMPOUND] synonym: "Trachelogenin" EXACT [KEGG_COMPOUND] synonym: "Trachelogenin" RELATED [] xref: CAS:34209-69-3 {source="KEGG COMPOUND"} xref: KEGG:C10891 xref: KNApSAcK:C00000600 is_a: CHEBI:26004 ! phenylpropanoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H24O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YFVZKLQNMNKWSB-BTYIYWSLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "388.412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "388.15220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(C[C@]2(O)[C@@H](Cc3ccc(OC)c(OC)c3)COC2=O)ccc1O" xsd:string [Term] id: CHEBI:9698 name: Tricyclodehydroisohumulone namespace: chebi_ontology subset: 2_STAR synonym: "Tricyclodehydroisohumulone" EXACT [KEGG_COMPOUND] xref: Beilstein:2422131 {source="Beilstein"} xref: CAS:56143-68-1 {source="KEGG COMPOUND"} xref: KEGG:C10723 xref: KNApSAcK:C00002709 is_a: CHEBI:26658 ! sesquiterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H28O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,25-26H,3,7-9H2,1-2,4-6H3/t12-,14-,20+,21+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FZQFCXBBPNGZEI-QZHPCCELSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "360.44402" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "360.19367" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CC(=O)[C@]3(O)C(O)=C(C(=O)CC(C)C)C(=O)[C@]13C[C@H](C(C)=C)C2(C)C" xsd:string [Term] id: CHEBI:9908 name: ursolic acid namespace: chebi_ontology def: "A pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by a beta-hydroxy group at position 3." [] subset: 3_STAR synonym: "(3beta)-3-hydroxyurs-12-en-28-oic acid" RELATED [ChemIDplus] synonym: "3beta-hydroxyurs-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC] synonym: "malol" RELATED [ChemIDplus] synonym: "prunol" RELATED [ChemIDplus] synonym: "Ursolic acid" EXACT [KEGG_COMPOUND] synonym: "ursolic acid" RELATED [] synonym: "urson" RELATED [ChemIDplus] xref: Beilstein:2228563 {source="Beilstein"} xref: CAS:77-52-1 {source="ChemIDplus"} xref: CAS:77-52-1 {source="KEGG COMPOUND"} xref: DrugBank:DB15588 xref: FooDB:FDB014373 xref: HMDB:HMDB0002395 xref: KEGG:C08988 xref: KNApSAcK:C00003558 xref: LIPID_MAPS_instance:LMPR0106180007 {source="LIPID MAPS"} xref: PDBeChem:6Q5 xref: PMID:17516089 {source="Europe PMC"} xref: PMID:28493531 {source="Europe PMC"} xref: PMID:30496629 {source="Europe PMC"} xref: Reaxys:2228563 {source="Reaxys"} xref: Wikipedia:Ursolic_acid is_a: CHEBI:36615 ! triterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H48O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WCGUUGGRBIKTOS-GPOJBZKASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "456.711" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "456.36035" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" xsd:string [Term] id: ENVO:02000090 name: ash def: "An environmental material that is the non-aqueous, non-gaseous residues that remain after something is burned." [https://en.wikipedia.org/wiki/Ash] is_a: CDNO:0000001 ! dietary chemical component [Term] id: PATO:0000001 name: quality namespace: quality alt_id: PATO:0000072 def: "A dependent entity that inheres in a bearer by virtue of how the bearer is related to other entities" [PATOC:GVG] [Term] id: PATO:0000033 name: concentration of namespace: quality def: "A quality inhering in a substance by virtue of the amount of the bearer's there is mixed with another substance." [Wikipedia:http\://en.wikipedia.org/wiki/concentration] subset: attribute_slim subset: relational_slim subset: scalar_slim synonym: "concentration" EXACT [] [Term] id: PATO:0001018 name: physical quality namespace: quality alt_id: PATO:0002079 def: "A quality of a physical entity that exists through action of continuants at the physical level of organisation in relation to other entities." [PATOC:GVG] subset: attribute_slim synonym: "relational physical quality" EXACT [] xref: Wikipedia:Physical_property is_a: PATO:0000001 ! quality [Typedef] id: BFO:0000066 name: occurs in def: "b occurs_in c =def b is a process and c is a material entity or immaterial entity& there exists a spatiotemporal region r and b occupies_spatiotemporal_region r.& forall(t) if b exists_at t then c exists_at t & there exist spatial regions s and s’ where & b spatially_projects_onto s at t& c is occupies_spatial_region s’ at t& s is a proper_continuant_part_of s’ at t" [] comment: Paraphrase of definition: a relation between a process and an independent continuant, in which the process takes place entirely within the independent continuant subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension subset: http://purl.obolibrary.org/obo/valid_for_go_ontology subset: http://purl.obolibrary.org/obo/valid_for_gocam property_value: IAO:0000111 "occurs in" xsd:string property_value: IAO:0000118 "occurs_in" xsd:string property_value: IAO:0000118 "unfolds in" xsd:string property_value: IAO:0000118 "unfolds_in" xsd:string property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Typedef] id: BFO:0000067 name: contains process def: "[copied from inverse property 'occurs in'] b occurs_in c =def b is a process and c is a material entity or immaterial entity& there exists a spatiotemporal region r and b occupies_spatiotemporal_region r.& forall(t) if b exists_at t then c exists_at t & there exist spatial regions s and s’ where & b spatially_projects_onto s at t& c is occupies_spatial_region s’ at t& s is a proper_continuant_part_of s’ at t" [] comment: Paraphrase of definition: a relation between an independent continuant and a process, in which the process takes place entirely within the independent continuant property_value: IAO:0000111 "site of" xsd:string property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Typedef] id: ENVO:01001307 name: partially_surrounded_by def: "x partially_surrounded_by y if and only if (1) x is adjacent to y and for the region r that is adjacent to x, r partially overlaps y (2) the shared boundary between x and y occupies a non-trivial proportion of the outermost boundary of x" [] comment: Definition modified from 'surrounded by'. property_value: IAO:0000112 "A duck swimming in a pond is partially surrounded by air and partially surrounded by water." xsd:string [Typedef] id: ENVO:01003004 name: derives from part of def: "A relation between two distinct material entities, the new entity and the old entity, in which the new entity begins to exist through the separation or transformation of a part of the old entity, and the new entity inherits a significant portion of the matter belonging to that part of the old entity." [] [Typedef] id: ENVO:02000200 name: has increased levels of def: "A has part relationship between a whole and a part, where the number of parts present in the whole is higher than in comparable entities." [] comment: This relation is present in ENVO to support compositional classes such as "X-enriched soil". These will later be formalized, and a different relation from RO may be chosen. property_value: seeAlso https://github.com/EnvironmentOntology/envo/issues/1380 [Typedef] id: RO:0000052 name: characteristic of def: "a relation between a specifically dependent continuant (the characteristic) and any other entity (the bearer), in which the characteristic depends on the bearer for its existence." [] comment: Note that this relation was previously called "inheres in", but was changed to be called "characteristic of" because BFO2 uses "inheres in" in a more restricted fashion. This relation differs from BFO2:inheres_in in two respects: (1) it does not impose a range constraint, and thus it allows qualities of processes, as well as of information entities, whereas BFO2 restricts inheres_in to only apply to independent continuants (2) it is declared functional, i.e. something can only be a characteristic of one thing. property_value: IAO:0000111 "inheres in" xsd:string property_value: IAO:0000112 "this fragility is a characteristic of this vase" xsd:string property_value: IAO:0000112 "this red color is a characteristic of this apple" xsd:string property_value: IAO:0000118 "inheres_in" xsd:string property_value: RO:0001900 RO:0001901 is_functional: true is_a: RO:0002314 ! characteristic of part of inverse_of: bearer_of ! bearer of [Typedef] id: RO:0000079 name: function of def: "a relation between a function and an independent continuant (the bearer), in which the function specifically depends on the bearer for its existence" [] comment: This relation is modeled after the BFO relation of the same name which was in BFO2, but is used in a more restricted sense - specifically, we model this relation as functional (inherited from characteristic-of). Note that this relation is now removed from BFO2020. property_value: IAO:0000112 "this catalysis function is a function of this enzyme" xsd:string property_value: IAO:0000116 "A function inheres in its bearer at all times for which the function exists, however the function need not be realized at all the times that the function exists." xsd:string property_value: IAO:0000118 "function_of" xsd:string property_value: IAO:0000118 "is function of" xsd:string is_a: RO:0000052 ! characteristic of inverse_of: RO:0000085 ! has function [Typedef] id: RO:0000080 name: quality of def: "a relation between a quality and an independent continuant (the bearer), in which the quality specifically depends on the bearer for its existence" [] comment: This relation is modeled after the BFO relation of the same name which was in BFO2, but is used in a more restricted sense - specifically, we model this relation as functional (inherited from characteristic-of). Note that this relation is now removed from BFO2020. property_value: IAO:0000112 "this red color is a quality of this apple" xsd:string property_value: IAO:0000116 "A quality inheres in its bearer at all times for which the quality exists." xsd:string property_value: IAO:0000118 "is quality of" xsd:string property_value: IAO:0000118 "quality_of" xsd:string is_a: RO:0000052 ! characteristic of inverse_of: has_quality ! has quality [Typedef] id: RO:0000081 name: role of def: "a relation between a role and an independent continuant (the bearer), in which the role specifically depends on the bearer for its existence" [] comment: This relation is modeled after the BFO relation of the same name which was in BFO2, but is used in a more restricted sense - specifically, we model this relation as functional (inherited from characteristic-of). Note that this relation is now removed from BFO2020. property_value: IAO:0000112 "this investigator role is a role of this person" xsd:string property_value: IAO:0000116 "A role inheres in its bearer at all times for which the role exists, however the role need not be realized at all the times that the role exists." xsd:string property_value: IAO:0000118 "is role of" xsd:string property_value: IAO:0000118 "role_of" xsd:string is_a: RO:0000052 ! characteristic of inverse_of: has_role ! has role [Typedef] id: RO:0000085 name: has function def: "a relation between an independent continuant (the bearer) and a function, in which the function specifically depends on the bearer for its existence" [] property_value: IAO:0000112 "this enzyme has function this catalysis function (more colloquially: this enzyme has this catalysis function)" xsd:string property_value: IAO:0000116 "A bearer can have many functions, and its functions can exist for different periods of time, but none of its functions can exist when the bearer does not exist. A function need not be realized at all the times that the function exists." xsd:string property_value: IAO:0000118 "has_function" xsd:string is_a: bearer_of ! bearer of [Typedef] id: RO:0000091 name: has disposition def: "a relation between an independent continuant (the bearer) and a disposition, in which the disposition specifically depends on the bearer for its existence" [] is_a: bearer_of ! bearer of inverse_of: RO:0000092 ! disposition of [Typedef] id: RO:0000092 name: disposition of def: "inverse of has disposition" [] comment: This relation is modeled after the BFO relation of the same name which was in BFO2, but is used in a more restricted sense - specifically, we model this relation as functional (inherited from characteristic-of). Note that this relation is now removed from BFO2020. subset: RO:0002259 is_a: RO:0000052 ! characteristic of [Typedef] id: RO:0001000 name: derives from def: "a relation between two distinct material entities, the new entity and the old entity, in which the new entity begins to exist when the old entity ceases to exist, and the new entity inherits the significant portion of the matter of the old entity" [] subset: ro-eco property_value: IAO:0000112 "this cell derives from this parent cell (cell division)" xsd:string property_value: IAO:0000112 "this nucleus derives from this parent nucleus (nuclear division)" xsd:string property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000116 "This is a very general relation. More specific relations are preferred when applicable, such as 'directly develops from'." xsd:string property_value: IAO:0000118 "derives_from" xsd:string property_value: IAO:0000232 "This relation is taken from the RO2005 version of RO. It may be obsoleted and replaced by relations with different definitions. See also the 'develops from' family of relations." xsd:string [Typedef] id: RO:0001001 name: derives into def: "a relation between two distinct material entities, the old entity and the new entity, in which the new entity begins to exist when the old entity ceases to exist, and the new entity inherits the significant portion of the matter of the old entity" [] subset: ro-eco property_value: IAO:0000112 "this parent cell derives into this cell (cell division)" xsd:string property_value: IAO:0000112 "this parent nucleus derives into this nucleus (nuclear division)" xsd:string property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000116 "This is a very general relation. More specific relations are preferred when applicable, such as 'directly develops into'. To avoid making statements about a future that may not come to pass, it is often better to use the backward-looking 'derives from' rather than the forward-looking 'derives into'." xsd:string property_value: IAO:0000118 "derives_into" xsd:string [Typedef] id: RO:0001015 name: location of def: "a relation between two independent continuants, the location and the target, in which the target is entirely within the location" [] property_value: IAO:0000111 "is location of" xsd:string property_value: IAO:0000112 "my head is the location of my brain" xsd:string property_value: IAO:0000112 "this cage is the location of this rat" xsd:string property_value: IAO:0000116 "Most location relations will only hold at certain times, but this is difficult to specify in OWL. See http://purl.obolibrary.org/obo/ro/docs/temporal-semantics/" xsd:string property_value: IAO:0000118 "location_of" xsd:string property_value: RO:0001900 RO:0001901 [Typedef] id: RO:0001018 name: contained in subset: ro-eco property_value: IAO:0000111 "contained in" xsd:string property_value: IAO:0000116 "Containment is location not involving parthood, and arises only where some immaterial continuant is involved." xsd:string property_value: IAO:0000116 "Containment obtains in each case between material and immaterial continuants, for instance: lung contained_in thoracic cavity; bladder contained_in pelvic cavity. Hence containment is not a transitive relation. If c part_of c1 at t then we have also, by our definition and by the axioms of mereology applied to spatial regions, c located_in c1 at t. Thus, many examples of instance-level location relations for continuants are in fact cases of instance-level parthood. For material continuants location and parthood coincide. Containment is location not involving parthood, and arises only where some immaterial continuant is involved. To understand this relation, we first define overlap for continuants as follows: c1 overlap c2 at t =def for some c, c part_of c1 at t and c part_of c2 at t. The containment relation on the instance level can then be defined (see definition):" xsd:string property_value: IAO:0000116 "Intended meaning:\ndomain: material entity\nrange: spatial region or site (immaterial continuant)\n " xsd:string property_value: IAO:0000118 "contained_in" xsd:string property_value: RO:0001900 RO:0001901 [Typedef] id: RO:0001019 name: contains subset: ro-eco property_value: IAO:0000111 "contains" xsd:string property_value: RO:0001900 RO:0001901 [Typedef] id: RO:0001025 name: located in def: "a relation between two independent continuants, the target and the location, in which the target is entirely within the location" [] subset: http://purl.obolibrary.org/obo/valid_for_go_gp2term property_value: http://purl.org/dc/elements/1.1/source "http://www.obofoundry.org/ro/#OBO_REL:located_in" xsd:string property_value: IAO:0000111 "located in" xsd:string property_value: IAO:0000112 "my brain is located in my head" xsd:string property_value: IAO:0000112 "this rat is located in this cage" xsd:string property_value: IAO:0000116 "Location as a relation between instances: The primitive instance-level relation c located_in r at t reflects the fact that each continuant is at any given time associated with exactly one spatial region, namely its exact location. Following we can use this relation to define a further instance-level location relation - not between a continuant and the region which it exactly occupies, but rather between one continuant and another. c is located in c1, in this sense, whenever the spatial region occupied by c is part_of the spatial region occupied by c1. Note that this relation comprehends both the relation of exact location between one continuant and another which obtains when r and r1 are identical (for example, when a portion of fluid exactly fills a cavity), as well as those sorts of inexact location relations which obtain, for example, between brain and head or between ovum and uterus" xsd:string property_value: IAO:0000116 "Most location relations will only hold at certain times, but this is difficult to specify in OWL. See http://purl.obolibrary.org/obo/ro/docs/temporal-semantics/" xsd:string property_value: IAO:0000118 "located_in" xsd:string property_value: RO:0001900 RO:0001901 [Typedef] id: RO:0002007 name: bounding layer of def: "X outer_layer_of Y iff:\n. X :continuant that bearer_of some PATO:laminar\n. X part_of Y\n. exists Z :surface\n. X has_boundary Z\n. Z boundary_of Y\n\nhas_boundary: http://purl.obolibrary.org/obo/RO_0002002\nboundary_of: http://purl.obolibrary.org/obo/RO_0002000" [] comment: A relationship that applies between a continuant and its outer, bounding layer. Examples include the relationship between a multicellular organism and its integument, between an animal cell and its plasma membrane, and between a membrane bound organelle and its outer/bounding membrane. subset: ro-eco property_value: IAO:0000117 "David Osumi-Sutherland" xsd:string [Typedef] id: RO:0002015 name: has positive regulatory component activity def: "A relationship that holds between a GO molecular function and a component of that molecular function that positively regulates the activity of the whole. More formally, A 'has regulatory component activity' B iff :A and B are GO molecular functions (GO_0003674), A has_component B and A is positively regulated by B." [] comment: By convention GO molecular functions are classified by their effector function and internal regulatory functions are treated as components. So, for example calmodulin has a protein binding activity that has positive regulatory component activity calcium binding activity. Receptor tyrosine kinase activity is a tyrosine kinase activity that has positive regulatory component 'ligand binding'. is_a: has_regulatory_component_activity ! has regulatory component activity is_a: positively_regulated_by ! positively regulated by created_by: dos created_by: https://orcid.org/0000-0002-7073-9172 creation_date: 2017-05-24T09:31:17Z [Typedef] id: RO:0002017 name: has component activity comment: A 'has component activity' B if A is A and B are molecular functions (GO_0003674) and A has_component B. is_a: RO:0002018 ! has component process created_by: dos created_by: https://orcid.org/0000-0002-7073-9172 creation_date: 2017-05-24T09:44:33Z [Typedef] id: RO:0002018 name: has component process def: "w 'has process component' p if p and w are processes, w 'has part' p and w is such that it can be directly disassembled into into n parts p, p2, p3, ..., pn, where these parts are of similar type." [] is_a: has_component ! has component created_by: dos created_by: https://orcid.org/0000-0002-7073-9172 creation_date: 2017-05-24T09:49:21Z [Typedef] id: RO:0002022 name: directly regulated by comment: Process(P2) is directly regulated by process(P1) iff: P1 regulates P2 via direct physical interaction between an agent executing P1 (or some part of P1) and an agent executing P2 (or some part of P2). For example, if protein A has protein binding activity(P1) that targets protein B and this binding regulates the kinase activity (P2) of protein B then P1 directly regulates P2. {xref="GOC:dos"} comment: Process(P2) is directly regulated by process(P1) iff: P1 regulates P2 via direct physical interaction between an agent executing P1 (or some part of P1) and an agent executing P2 (or some part of P2). For example, if protein A has protein binding activity(P1) that targets protein B and this binding regulates the kinase activity (P2) of protein B then P1 directly regulates P2. {xref="https://orcid.org/0000-0002-7073-9172"} is_a: regulated_by ! regulated by inverse_of: directly_regulates ! directly regulates created_by: dos created_by: https://orcid.org/0000-0002-7073-9172 creation_date: 2017-09-17T13:52:24Z [Typedef] id: RO:0002023 name: directly negatively regulated by def: "Process(P2) is directly negatively regulated by process(P1) iff: P1 negatively regulates P2 via direct physical interaction between an agent executing P1 (or some part of P1) and an agent executing P2 (or some part of P2). For example, if protein A has protein binding activity(P1) that targets protein B and this binding negatively regulates the kinase activity (P2) of protein B then P2 directly negatively regulated by P1." [GOC:dos] def: "Process(P2) is directly negatively regulated by process(P1) iff: P1 negatively regulates P2 via direct physical interaction between an agent executing P1 (or some part of P1) and an agent executing P2 (or some part of P2). For example, if protein A has protein binding activity(P1) that targets protein B and this binding negatively regulates the kinase activity (P2) of protein B then P2 directly negatively regulated by P1." [https://orcid.org/0000-0002-7073-9172] is_a: RO:0002022 ! directly regulated by inverse_of: directly_negatively_regulates ! directly negatively regulates created_by: dos created_by: https://orcid.org/0000-0002-7073-9172 creation_date: 2017-09-17T13:52:38Z [Typedef] id: RO:0002024 name: directly positively regulated by def: "Process(P2) is directly postively regulated by process(P1) iff: P1 positively regulates P2 via direct physical interaction between an agent executing P1 (or some part of P1) and an agent executing P2 (or some part of P2). For example, if protein A has protein binding activity(P1) that targets protein B and this binding positively regulates the kinase activity (P2) of protein B then P2 is directly postively regulated by P1." [GOC:dos] def: "Process(P2) is directly postively regulated by process(P1) iff: P1 positively regulates P2 via direct physical interaction between an agent executing P1 (or some part of P1) and an agent executing P2 (or some part of P2). For example, if protein A has protein binding activity(P1) that targets protein B and this binding positively regulates the kinase activity (P2) of protein B then P2 is directly postively regulated by P1." [https://orcid.org/0000-0002-7073-9172] is_a: RO:0002022 ! directly regulated by inverse_of: directly_positively_regulates ! directly positively regulates created_by: dos created_by: https://orcid.org/0000-0002-7073-9172 creation_date: 2017-09-17T13:52:47Z [Typedef] id: RO:0002025 name: has effector activity def: "A 'has effector activity' B if A and B are GO molecular functions (GO_0003674), A 'has component activity' B and B is the effector (output function) of B. Each compound function has only one effector activity." [GOC:dos] def: "A 'has effector activity' B if A and B are GO molecular functions (GO_0003674), A 'has component activity' B and B is the effector (output function) of B. Each compound function has only one effector activity." [https://orcid.org/0000-0002-7073-9172] comment: This relation is designed for constructing compound molecular functions, typically in combination with one or more regulatory component activity relations. is_functional: true is_a: RO:0002017 ! has component activity created_by: dos created_by: https://orcid.org/0000-0002-7073-9172 creation_date: 2017-09-22T14:14:36Z [Typedef] id: RO:0002084 name: during which ends comment: Previously had ID http://purl.obolibrary.org/obo/RO_0002122 in test files in sandpit - but this seems to have been dropped from ro-edit.owl at some point. No re-use under this ID AFAIK, but leaving note here in case we run in to clashes down the line. Official ID now chosen from DOS ID range. subset: ro-eco property_value: IAO:0000117 "David Osumi-Sutherland" xsd:string [Typedef] id: RO:0002086 name: ends after comment: X ends_after Y iff: end(Y) before_or_simultaneous_with end(X) subset: ro-eco property_value: IAO:0000117 "David Osumi-Sutherland" xsd:string is_transitive: true is_a: RO:0002222 ! temporally related to [Typedef] id: RO:0002093 name: ends during comment: X ends_during Y iff: ((start(Y) before_or_simultaneous_with end(X)) AND end(X) before_or_simultaneous_with end(Y). subset: ro-eco property_value: IAO:0000117 "David Osumi-Sutherland" xsd:string property_value: IAO:0000118 "o" xsd:string property_value: IAO:0000118 "overlaps" xsd:string [Typedef] id: RO:0002163 name: spatially disjoint from def: "A is spatially_disjoint_from B if and only if they have no parts in common" [] subset: ro-eco property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000116 "There are two ways to encode this as a shortcut relation. The other possibility to use an annotation assertion between two classes, and expand this to a disjointness axiom. " xsd:string property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000119 http://www.ncbi.nlm.nih.gov/pubmed/22293552 property_value: IAO:0000232 "Note that it would be possible to use the relation to label the relationship between a near infinite number of structures - between the rings of saturn and my left earlobe. The intent is that this is used for parsiomoniously for disambiguation purposes - for example, between siblings in a jointly exhaustive pairwise disjointness hierarchy" xsd:string property_value: RO:0001900 RO:0001901 property_value: seeAlso "https://github.com/obophenotype/uberon/wiki/Part-disjointness-Design-Pattern" xsd:anyURI expand_expression_to: "BFO_0000051 exactly 0 (BFO_0000050 some ?Y)" [] [Typedef] id: RO:0002202 name: develops from def: "x develops from y if and only if either (a) x directly develops from y or (b) there exists some z such that x directly develops from z and z develops from y" [] comment: This is the transitive form of the develops from relation property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 "David Osumi-Sutherland" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0001-9114-8737 property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000117 https://orcid.org/0000-0002-7073-9172 property_value: IAO:0000117 https://orcid.org/0000-0003-1980-3228 property_value: IAO:0000117 "Melissa Haendel" xsd:string property_value: IAO:0000117 "Terry Meehan" xsd:string is_transitive: true is_a: RO:0002254 ! has developmental contribution from is_a: RO:0002258 ! developmentally preceded by inverse_of: RO:0002203 ! develops into [Typedef] id: RO:0002203 name: develops into def: "inverse of develops from" [] subset: RO:0002259 property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 "David Osumi-Sutherland" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000117 https://orcid.org/0000-0002-7073-9172 property_value: IAO:0000117 https://orcid.org/0000-0003-1980-3228 property_value: IAO:0000117 "Terry Meehan" xsd:string is_transitive: true is_a: RO:0002286 ! developmentally succeeded by is_a: RO:0002387 ! has potential to develop into is_a: RO:0002388 ! has potential to directly develop into [Typedef] id: RO:0002207 name: directly develops from def: "Candidate definition: x directly_develops from y if and only if there exists some developmental process (GO:0032502) p such that x and y both participate in p, and x is the output of p and y is the input of p, and a substantial portion of the matter of x comes from y, and the start of x is coincident with or after the end of y." [] comment: TODO - add child relations from DOS property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 "David Osumi-Sutherland" xsd:string property_value: IAO:0000117 "has developmental precursor" xsd:string property_value: IAO:0000119 "FBbt" xsd:string property_value: RO:0002575 RO:0002202 [Typedef] id: RO:0002210 name: directly develops into def: "inverse of directly develops from" [] subset: RO:0002259 property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000118 "developmental precursor of" xsd:string [Typedef] id: RO:0002219 name: surrounded by def: "x surrounded_by y if and only if (1) x is adjacent to y and for every region r that is adjacent to x, r overlaps y (2) the shared boundary between x and y occupies the majority of the outermost boundary of x" [] property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: RO:0001900 RO:0001901 [Typedef] id: RO:0002220 name: adjacent to def: "x adjacent to y if and only if x and y share a boundary." [] subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension subset: http://purl.obolibrary.org/obo/valid_for_go_ontology subset: http://purl.obolibrary.org/obo/valid_for_gocam property_value: IAO:0000112 "A caterpillar walking on the surface of a leaf is adjacent_to the leaf, if one of the caterpillar appendages is touching the leaf. In contrast, a butterfly flying close to a flower is not considered adjacent, unless there are any touching parts." xsd:string {seeAlso="issuecomment-218584934"} property_value: IAO:0000112 "The epidermis layer of a vertebrate is adjacent to the dermis." xsd:string property_value: IAO:0000112 "The plasma membrane of a cell is adjacent to the cytoplasm, and also to the cell lumen which the cytoplasm occupies." xsd:string property_value: IAO:0000112 "The skin of the forelimb is adjacent to the skin of the torso if these are considered anatomical subdivisions with a defined border. Otherwise a relation such as continuous_with would be used." xsd:string property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000116 "This relation acts as a join point with BSPO" xsd:string property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: RO:0001900 RO:0001901 [Typedef] id: RO:0002221 name: surrounds def: "inverse of surrounded by" [] subset: RO:0002259 property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: RO:0001900 RO:0001901 [Typedef] id: RO:0002222 name: temporally related to comment: A relation that holds between two occurrents. This is a grouping relation that collects together all the Allen relations. subset: ro-eco property_value: http://purl.org/dc/terms/source "https://docs.google.com/document/d/1kBv1ep_9g3sTR-SD3jqzFqhuwo9TPNF-l-9fUDbO6rM/edit?pli=1" xsd:anyURI property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000119 https://en.wikipedia.org/wiki/Allen%27s_interval_algebra property_value: IAO:0000232 "Do not use this relation directly. It is ended as a grouping for relations between occurrents involving the relative timing of their starts and ends." xsd:string [Typedef] id: RO:0002225 name: develops from part of def: "x develops from part of y if and only if there exists some z such that x develops from z and z is part of y" [] property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Chris Mungall" xsd:string [Typedef] id: RO:0002226 name: develops in def: "x develops_in y if x is located in y whilst x is developing" [] property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000119 "EHDAA2" xsd:string property_value: IAO:0000119 "Jonathan Bard, EHDAA2" xsd:string [Typedef] id: RO:0002229 name: ends def: "inverse of ends with" [] subset: ro-eco property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Chris Mungall" xsd:string [Typedef] id: RO:0002230 name: ends with def: "x ends with y if and only if x has part y and the time point at which x ends is equivalent to the time point at which y ends. Formally: α(y) > α(x) ∧ ω(y) = ω(x), where α is a function that maps a process to a start point, and ω is a function that maps a process to an end point." [] subset: ro-eco property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000118 "finished by" xsd:string [Typedef] id: RO:0002232 name: has end location def: "x 'has end location' y if and only if there exists some process z such that x 'ends with' z and z 'occurs in' y" [] subset: ro-eco property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000118 "ends with process that occurs in" xsd:string [Typedef] id: RO:0002234 name: has output def: "p has output c iff c is a participant in p, c is present at the end of p, and c is not present in the same state at the beginning of p." [] subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension subset: http://purl.obolibrary.org/obo/valid_for_go_ontology subset: http://purl.obolibrary.org/obo/valid_for_gocam subset: ro-eco property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000118 "produces" xsd:string [Typedef] id: RO:0002254 name: has developmental contribution from def: "x has developmental contribution from y iff x has some part z such that z develops from y" [] property_value: IAO:0000112 "Mammalian thymus has developmental contribution from some pharyngeal pouch 3; Mammalian thymus has developmental contribution from some pharyngeal pouch 4 [Kardong]" xsd:string property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 holds_over_chain: has_part RO:0002202 is_a: RO:0002258 ! developmentally preceded by inverse_of: RO:0002255 ! developmentally contributes to [Typedef] id: RO:0002255 name: developmentally contributes to def: "inverse of has developmental contribution from" [] subset: RO:0002259 property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 holds_over_chain: RO:0002203 part_of is_a: RO:0002286 ! developmentally succeeded by is_a: RO:0002385 ! has potential to developmentally contribute to [Typedef] id: RO:0002258 name: developmentally preceded by def: "Candidate definition: x developmentally related to y if and only if there exists some developmental process (GO:0032502) p such that x and y both participates in p, and x is the output of p and y is the input of p" [] comment: This relation groups together various other developmental relations. It is fairly generic, encompassing induction, developmental contribution and direct and transitive develops from property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000116 "false" xsd:boolean property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000232 "In general you should not use this relation to make assertions - use one of the more specific relations below this one" xsd:string is_a: RO:0002324 ! developmentally related to inverse_of: RO:0002286 ! developmentally succeeded by [Typedef] id: RO:0002263 name: acts upstream of def: "c acts upstream of p if and only if c enables some f that is involved in p' and p' occurs chronologically before p, is not part of p, and affects the execution of p. c is a material entity and f, p, p' are processes." [] subset: http://purl.obolibrary.org/obo/valid_for_go_gp2term property_value: IAO:0000112 "A faulty traffic light (material entity) whose malfunctioning (a process) is causally upstream of a traffic collision (a process): the traffic light acts upstream of the collision." xsd:string property_value: seeAlso http://wiki.geneontology.org/index.php/Acts_upstream_of holds_over_chain: RO:0002327 causally_upstream_of is_a: RO:0002264 ! acts upstream of or within [Typedef] id: RO:0002264 name: acts upstream of or within def: "c acts upstream of or within p if c is enables f, and f is causally upstream of or within p. c is a material entity and p is an process." [] subset: http://purl.obolibrary.org/obo/valid_for_go_gp2term synonym: "affects" RELATED [] property_value: IAO:0000112 "A gene product that has some activity, where that activity may be a part of a pathway or upstream of the pathway." xsd:string property_value: seeAlso http://wiki.geneontology.org/index.php/Acts_upstream_of_or_within property_value: seeAlso "https://wiki.geneontology.org/Acts_upstream_of_or_within" xsd:anyURI holds_over_chain: RO:0002327 causally_upstream_of_or_within is_a: RO:0002500 ! causal agent in process [Typedef] id: RO:0002286 name: developmentally succeeded by def: "Inverse of developmentally preceded by" [] property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 is_a: RO:0002384 ! has developmental potential involving [Typedef] id: RO:0002287 name: part of developmental precursor of property_value: IAO:0000112 "'hypopharyngeal eminence' SubClassOf 'part of precursor of' some tongue" xsd:string property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Chris Mungall" xsd:string [Typedef] id: RO:0002295 name: results in developmental progression of def: "p results in the developmental progression of s iff p is a developmental process and s is an anatomical entity and p causes s to undergo a change in state at some point along its natural developmental cycle (this cycle starts with its formation, through the mature structure, and ends with its loss)." [] property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000116 "This property and its subproperties are being used primarily for the definition of GO developmental processes. The property hierarchy mirrors the core GO hierarchy. In future we may be able to make do with a more minimal set of properties, but due to the way GO is currently structured we require highly specific relations to avoid incorrect entailments. To avoid this, the corresponding genus terms in GO should be declared mutually disjoint." xsd:string property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: seeAlso Ontology:extensions [Typedef] id: RO:0002297 name: results in formation of subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension subset: http://purl.obolibrary.org/obo/valid_for_go_ontology subset: http://purl.obolibrary.org/obo/valid_for_gocam property_value: IAO:0000112 "an annotation of gene X to anatomical structure formation with results_in_formation_of UBERON:0000007 (pituitary gland) means that at the beginning of the process a pituitary gland does not exist and at the end of the process a pituitary gland exists." xsd:string property_value: IAO:0000112 "every \"endocardial cushion formation\" (GO:0003272) results_in_formation_of some \"endocardial cushion\" (UBERON:0002062)" xsd:string property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000119 "GOC:mtg_berkeley_2013" xsd:string [Typedef] id: RO:0002314 name: characteristic of part of def: "q characteristic of part of w if and only if there exists some p such that q inheres in p and p part of w." [] property_value: IAO:0000116 "Because part_of is transitive, inheres in is a sub-relation of characteristic of part of" xsd:string property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000118 "inheres in part of" xsd:string property_value: IAO:0000119 http://www.ncbi.nlm.nih.gov/pubmed/20064205 property_value: RO:0001900 RO:0001901 property_value: seeAlso http://purl.obolibrary.org/obo/ro/docs/reflexivity/ holds_over_chain: RO:0000052 part_of {RO:0002582="true"} is_a: RO:0002502 ! depends on transitive_over: part_of ! part_of [Typedef] id: RO:0002323 name: mereotopologically related to def: "A mereological relationship or a topological relationship" [] property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000232 "Do not use this relation directly. It is ended as a grouping for a diverse set of relations, all involving parthood or connectivity relationships" xsd:string property_value: RO:0001900 RO:0001901 [Typedef] id: RO:0002324 name: developmentally related to def: "A relationship that holds between entities participating in some developmental process (GO:0032502)" [] property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000232 "Do not use this relation directly. It is ended as a grouping for a diverse set of relations, all involving organismal development" xsd:string [Typedef] id: RO:0002327 name: enables def: "c enables p iff c is capable of p and c acts to execute p." [] subset: http://purl.obolibrary.org/obo/valid_for_go_gp2term property_value: IAO:0000112 "a particular instances of akt-2 enables some instance of protein kinase activity" xsd:string property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000118 "catalyzes" xsd:string property_value: IAO:0000118 "executes" xsd:string property_value: IAO:0000118 "has" xsd:string property_value: IAO:0000118 "is catalyzing" xsd:string property_value: IAO:0000118 "is executing" xsd:string property_value: IAO:0000232 "This relation differs from the parent relation 'capable of' in that the parent is weaker and only expresses a capability that may not be actually realized, whereas this relation is always realized." xsd:string property_value: seeAlso "https://wiki.geneontology.org/Enables" xsd:anyURI is_a: capable_of ! capable of inverse_of: RO:0002333 ! enabled by transitive_over: has_part ! has part transitive_over: RO:0002017 ! has component activity [Typedef] id: RO:0002329 name: part of structure that is capable of def: "this relation holds between c and p when c is part of some c', and c' is capable of p." [] property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000118 "false" xsd:boolean holds_over_chain: part_of capable_of {RO:0002581="true"} is_a: functionally_related_to ! functionally related to [Typedef] id: RO:0002331 name: involved in def: "c involved_in p if and only if c enables some process p', and p' is part of p" [] property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000118 "actively involved in" xsd:string property_value: IAO:0000118 "enables part of" xsd:string property_value: seeAlso "https://wiki.geneontology.org/Involved_in" xsd:anyURI property_value: seeAlso Involved:in holds_over_chain: RO:0002327 part_of is_a: participates_in ! participates in is_a: RO:0002431 ! involved in or involved in regulation of transitive_over: part_of ! part_of [Typedef] id: RO:0002333 name: enabled by def: "inverse of enables" [] subset: http://purl.obolibrary.org/obo/valid_for_gocam property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: seeAlso "https://wiki.geneontology.org/Enabled_by" xsd:anyURI is_a: functionally_related_to ! functionally related to is_a: has_participant ! has participant [Typedef] id: RO:0002350 name: member of def: "is member of is a mereological relation between a item and a collection." [] property_value: IAO:0000112 "An organism that is a member of a population of organisms" xsd:string property_value: IAO:0000118 "is member of" xsd:string property_value: IAO:0000118 "member part of" xsd:string property_value: IAO:0000119 "SIO" xsd:string property_value: RO:0001900 RO:0001901 [Typedef] id: RO:0002351 name: has member def: "has member is a mereological relation between a collection and an item." [] property_value: IAO:0000119 "SIO" xsd:string property_value: RO:0001900 RO:0001901 [Typedef] id: RO:0002353 name: output of def: "inverse of has output" [] subset: ro-eco subset: RO:0002259 property_value: IAO:0000117 "Chris Mungall" xsd:string [Typedef] id: RO:0002354 name: formed as result of property_value: IAO:0000117 "Chris Mungall" xsd:string [Typedef] id: RO:0002379 name: spatially coextensive with def: "x spatially_coextensive_with y if and inly if x and y have the same location" [] property_value: IAO:0000112 "A lump of clay and a statue" xsd:string property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000232 "This relation is added for formal completeness. It is unlikely to be used in many practical scenarios" xsd:string [Typedef] id: RO:0002384 name: has developmental potential involving def: "x has developmental potential involving y iff x is capable of a developmental process with output y. y may be the successor of x, or may be a different structure in the vicinity (as for example in the case of developmental induction)." [] property_value: IAO:0000114 IAO:0000428 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 is_a: RO:0002324 ! developmentally related to [Typedef] id: RO:0002385 name: has potential to developmentally contribute to def: "x has potential to developmentrally contribute to y iff x developmentally contributes to y or x is capable of developmentally contributing to y" [] property_value: IAO:0000114 IAO:0000428 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 is_a: RO:0002384 ! has developmental potential involving [Typedef] id: RO:0002387 name: has potential to develop into def: "x has the potential to develop into y iff x develops into y or if x is capable of developing into y" [] property_value: IAO:0000114 IAO:0000428 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 is_a: RO:0002384 ! has developmental potential involving [Typedef] id: RO:0002388 name: has potential to directly develop into def: "x has potential to directly develop into y iff x directly develops into y or x is capable of directly developing into y" [] property_value: IAO:0000114 IAO:0000428 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 is_a: RO:0002387 ! has potential to develop into [Typedef] id: RO:0002407 name: indirectly positively regulates def: "p indirectly positively regulates q iff p is indirectly causally upstream of q and p positively regulates q." [] property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000118 "indirectly activates" xsd:string property_value: RO:0002579 RO:0002213 property_value: seeAlso "https://wiki.geneontology.org/Indirectly_positively_regulates" xsd:anyURI holds_over_chain: directly_positively_regulates directly_positively_regulates holds_over_chain: directly_positively_regulates RO:0002407 holds_over_chain: RO:0002409 RO:0002409 is_transitive: true is_a: positively_regulates ! positively regulates is_a: RO:0012012 ! indirectly regulates transitive_over: directly_positively_regulates ! directly positively regulates [Typedef] id: RO:0002409 name: indirectly negatively regulates def: "p indirectly negatively regulates q iff p is indirectly causally upstream of q and p negatively regulates q." [] property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000118 "indirectly inhibits" xsd:string property_value: RO:0002579 RO:0002212 property_value: seeAlso "https://wiki.geneontology.org/Indirectly_negatively_regulates" xsd:anyURI holds_over_chain: directly_negatively_regulates directly_negatively_regulates holds_over_chain: directly_negatively_regulates RO:0002409 is_transitive: true is_a: negatively_regulates ! negatively regulates is_a: RO:0012012 ! indirectly regulates transitive_over: directly_negatively_regulates ! directly negatively regulates [Typedef] id: RO:0002410 name: causally related to def: "relation that links two events, processes, states, or objects such that one event, process, state, or object (a cause) contributes to the production of another event, process, state, or object (an effect) where the cause is partly or wholly responsible for the effect, and the effect is partly or wholly dependent on the cause." [https://en.wikipedia.org/wiki/Causality] property_value: IAO:0000116 "This branch of the ontology deals with causal relations between entities. It is divided into two branches: causal relations between occurrents/processes, and causal relations between material entities. We take an 'activity flow-centric approach', with the former as primary, and define causal relations between material entities in terms of causal relations between occurrents.\n\nTo define causal relations in an activity-flow type network, we make use of 3 primitives:\n\n * Temporal: how do the intervals of the two occurrents relate? \n * Is the causal relation regulatory?\n * Is the influence positive or negative?\n\nThe first of these can be formalized in terms of the Allen Interval Algebra. Informally, the 3 bins we care about are 'direct', 'indirect' or overlapping. Note that all causal relations should be classified under a RO temporal relation (see the branch under 'temporally related to'). Note that all causal relations are temporal, but not all temporal relations are causal. Two occurrents can be related in time without being causally connected. We take causal influence to be primitive, elucidated as being such that has the upstream changed, some qualities of the donwstream would necessarily be modified.\n\nFor the second, we consider a relationship to be regulatory if the system in which the activities occur is capable of altering the relationship to achieve some objective. This could include changing the rate of production of a molecule.\n\nFor the third, we consider the effect of the upstream process on the output(s) of the downstream process. If the level of output is increased, or the rate of production of the output is increased, then the direction is increased. Direction can be positive, negative or neutral or capable of either direction. Two positives in succession yield a positive, two negatives in succession yield a positive, otherwise the default assumption is that the net effect is canceled and the influence is neutral.\n\nEach of these 3 primitives can be composed to yield a cross-product of different relation types." xsd:string property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000232 "Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving cause and effect." xsd:string [Typedef] id: RO:0002428 name: involved in regulation of def: "c involved in regulation of p if c is involved in some p' and p' regulates some p" [] property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 holds_over_chain: RO:0002327 regulates holds_over_chain: RO:0002331 regulates is_a: RO:0002263 ! acts upstream of is_a: RO:0002431 ! involved in or involved in regulation of [Typedef] id: RO:0002429 name: involved in positive regulation of def: "c involved in regulation of p if c is involved in some p' and p' positively regulates some p" [] property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: RO:0004049 RO:0002428 holds_over_chain: RO:0002327 positively_regulates holds_over_chain: RO:0002331 positively_regulates is_a: RO:0002428 ! involved in regulation of [Typedef] id: RO:0002430 name: involved in negative regulation of def: "c involved in regulation of p if c is involved in some p' and p' negatively regulates some p" [] property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: RO:0004050 RO:0002428 holds_over_chain: RO:0002327 negatively_regulates holds_over_chain: RO:0002331 negatively_regulates is_a: RO:0002428 ! involved in regulation of [Typedef] id: RO:0002431 name: involved in or involved in regulation of def: "c involved in or regulates p if and only if either (i) c is involved in p or (ii) c is involved in regulation of p" [] property_value: IAO:0000116 "OWL does not allow defining object properties via a Union" xsd:string property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000118 "involved in or reguates" xsd:string is_a: functionally_related_to ! functionally related to is_a: RO:0002264 ! acts upstream of or within is_a: RO:0002500 ! causal agent in process [Typedef] id: RO:0002432 name: is active in def: "c executes activity in d if and only if c enables p and p occurs_in d. Assuming no action at a distance by gene products, if a gene product enables (is capable of) a process that occurs in some structure, it must have at least some part in that structure." [GOC:cjm, GOC:dos] synonym: "enables activity in" EXACT [] property_value: IAO:0000112 "A protein that enables activity in a cytosol." xsd:string property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000118 "executes activity in" xsd:string [Typedef] id: RO:0002434 name: interacts with def: "A relationship that holds between two entities in which the processes executed by the two entities are causally connected." [] subset: ro-eco synonym: "in pairwise interaction with" EXACT [] property_value: closeMatch "http://purl.obolibrary.org/obo/MI_0914" xsd:anyURI property_value: IAO:0000116 "Considering relabeling as 'pairwise interacts with'" xsd:anyURI property_value: IAO:0000116 "This relation and all sub-relations can be applied to either (1) pairs of entities that are interacting at any moment of time (2) populations or species of entity whose members have the disposition to interact (3) classes whose members have the disposition to interact." xsd:string property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000232 "Note that this relationship type, and sub-relationship types may be redundant with process terms from other ontologies. For example, the symbiotic relationship hierarchy parallels GO. The relations are provided as a convenient shortcut. Consider using the more expressive processual form to capture your data. In the future, these relations will be linked to their cognate processes through rules." xsd:string property_value: seeAlso "http://purl.obolibrary.org/obo/ro/docs/interaction-relations/" xsd:anyURI domain: BFO:0000040 ! material entity range: BFO:0000040 ! material entity is_symmetric: true [Typedef] id: RO:0002436 name: molecularly interacts with def: "An interaction relationship in which the two partners are molecular entities that directly physically interact with each other for example via a stable binding interaction or a brief interaction during which one modifies the other." [] property_value: closeMatch "http://purl.obolibrary.org/obo/MI_0915" xsd:anyURI property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000118 "binds" xsd:string property_value: IAO:0000118 "molecularly binds with" xsd:string property_value: seeAlso ECO:0000353 is_symmetric: true is_a: RO:0002434 ! interacts with [Typedef] id: RO:0002447 name: phosphorylates property_value: IAO:0000116 "Axiomatization to GO to be added later" xsd:string property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000118 "An interaction relation between x and y in which x catalyzes a reaction in which a phosphate group is added to y." xsd:string is_a: RO:0002436 ! molecularly interacts with [Typedef] id: RO:0002448 name: directly regulates activity of def: "The entity A, immediately upstream of the entity B, has an activity that regulates an activity performed by B. For example, A and B may be gene products and binding of B by A regulates the kinase activity of B.\n\nA and B can be physically interacting but not necessarily. Immediately upstream means there are no intermediate entity between A and B." [] synonym: "molecularly controls" EXACT [] property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000117 https://orcid.org/0000-0003-4639-4431 property_value: IAO:0000117 "Vasundra Touré" xsd:string domain: BFO:0000040 ! material entity range: BFO:0000040 ! material entity is_a: RO:0002436 ! molecularly interacts with is_a: RO:0011002 ! regulates activity of [Typedef] id: RO:0002449 name: directly negatively regulates activity of def: "The entity A, immediately upstream of the entity B, has an activity that negatively regulates an activity performed by B. \nFor example, A and B may be gene products and binding of B by A negatively regulates the kinase activity of B." [] synonym: "molecularly decreases activity of" EXACT [] property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000117 https://orcid.org/0000-0003-4639-4431 property_value: IAO:0000117 "Vasundra Touré" xsd:string property_value: IAO:0000118 "directly inhibits" xsd:string domain: BFO:0000040 ! material entity range: BFO:0000040 ! material entity is_a: RO:0002448 ! directly regulates activity of [Typedef] id: RO:0002450 name: directly positively regulates activity of def: "The entity A, immediately upstream of the entity B, has an activity that positively regulates an activity performed by B. \nFor example, A and B may be gene products and binding of B by A positively regulates the kinase activity of B." [] synonym: "molecularly increases activity of" EXACT [] property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000117 https://orcid.org/0000-0003-4639-4431 property_value: IAO:0000117 "Vasundra Touré" xsd:string property_value: IAO:0000118 "directly activates" xsd:string domain: BFO:0000040 ! material entity range: BFO:0000040 ! material entity is_a: RO:0002448 ! directly regulates activity of [Typedef] id: RO:0002464 name: helper property (not for use in curation) property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000232 "This property or its subproperties is not to be used directly. These properties exist as helper properties that are used to support OWL reasoning." xsd:string [Typedef] id: RO:0002473 name: composed primarily of def: "x composed_primarily_of y if and only if more than half of the mass of x is made from y or units of the same type as y." [] subset: ro-eco property_value: IAO:0000112 "'otolith organ' SubClassOf 'composed primarily of' some 'calcium carbonate'" xsd:string property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000119 http://www.ncbi.nlm.nih.gov/pubmed/22293552 property_value: RO:0001900 RO:0001901 [Typedef] id: RO:0002479 name: has part that occurs in def: "p has part that occurs in c if and only if there exists some p1, such that p has_part p1, and p1 occurs in c." [] subset: ro-eco property_value: IAO:0000117 "Chris Mungall" xsd:string [Typedef] id: RO:0002481 name: is kinase activity property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 is_a: RO:0002564 ! molecular interaction relation helper property [Typedef] id: RO:0002494 name: transformation of def: "x transformation of y if x is the immediate transformation of y, or is linked to y through a chain of transformation relationships" [] property_value: IAO:0000117 "Chris Mungall" xsd:string [Typedef] id: RO:0002495 name: immediate transformation of def: "x immediate transformation of y iff x immediately succeeds y temporally at a time boundary t, and all of the matter present in x at t is present in y at t, and all the matter in y at t is present in x at t" [] property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: RO:0002575 RO:0002494 [Typedef] id: RO:0002500 name: causal agent in process def: "A relationship between a material entity and a process where the material entity has some causal role that influences the process" [] property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations is_a: RO:0002595 ! causal relation between material entity and a process inverse_of: process_has_causal_agent ! process has causal agent [Typedef] id: RO:0002501 name: causal relation between processes def: "p is causally related to q if and only if p or any part of p and q or any part of q are linked by a chain of events where each event pair is one where the execution of p influences the execution of q. p may be upstream, downstream, part of, or a container of q." [] property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations property_value: IAO:0000232 "Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving cause and effect." xsd:string is_a: RO:0002410 ! causally related to [Typedef] id: RO:0002502 name: depends on property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: seeAlso BFO:0000169 [Typedef] id: RO:0002506 name: causal relation between entities property_value: IAO:0000116 "The intent is that the process branch of the causal property hierarchy is primary (causal relations hold between occurrents/processes), and that the material branch is defined in terms of the process branch" xsd:string property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations property_value: IAO:0000232 "Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving cause and effect." xsd:string is_a: RO:0002410 ! causally related to [Typedef] id: RO:0002507 name: determined by def: "s determined by f if and only if s is a type of system, and f is a material entity that is part of s, such that f exerts a strong causal influence on the functioning of s, and the removal of f would cause the collapse of s." [] subset: ro-eco property_value: http://purl.org/dc/terms/creator "Chris Mungall" xsd:string property_value: http://purl.org/dc/terms/creator "Pier Buttigieg" xsd:string property_value: IAO:0000112 "A coral reef environment is determined by a particular coral reef" xsd:string property_value: IAO:0000116 "The label for this relation is probably too general for its restricted use, where the domain is a system. It may be relabeled in future" xsd:string property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000119 http://www.ncbi.nlm.nih.gov/pubmed/24330602 property_value: IAO:0000589 "determined by (system to material entity)" xsd:string [Typedef] id: RO:0002508 name: determines def: "inverse of determined by" [] subset: ro-eco subset: RO:0002259 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000589 "determines (material entity to system)" xsd:string [Typedef] id: RO:0002509 name: determined by part of def: "s 'determined by part of' w if and only if there exists some f such that (1) s 'determined by' f and (2) f part_of w, or f=w." [] subset: ro-eco property_value: IAO:0000117 "Chris Mungall" xsd:string [Typedef] id: RO:0002559 name: causally influenced by property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations property_value: IAO:0000589 "causally influenced by (entity-centric)" xsd:string is_a: RO:0002506 ! causal relation between entities inverse_of: RO:0002566 ! causally influences [Typedef] id: RO:0002563 name: interaction relation helper property property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: seeAlso http://ontologydesignpatterns.org/wiki/Submissions:N-Ary_Relation_Pattern_%28OWL_2%29 property_value: seeAlso "http://purl.obolibrary.org/obo/ro/docs/interaction-relations/" xsd:anyURI is_a: RO:0002464 ! helper property (not for use in curation) [Typedef] id: RO:0002564 name: molecular interaction relation helper property property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 is_a: RO:0002563 ! interaction relation helper property [Typedef] id: RO:0002566 name: causally influences def: "The entity or characteristic A is causally upstream of the entity or characteristic B, A having an effect on B. An entity corresponds to any biological type of entity as long as a mass is measurable. A characteristic corresponds to a particular specificity of an entity (e.g., phenotype, shape, size)." [] property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000117 https://orcid.org/0000-0003-4639-4431 property_value: IAO:0000117 "Vasundra Touré" xsd:string property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations property_value: IAO:0000589 "causally influences (entity-centric)" xsd:string is_a: RO:0002506 ! causal relation between entities [Typedef] id: RO:0002584 name: has part structure that is capable of def: "s 'has part structure that is capable of' p if and only if there exists some part x such that s 'has part' x and x 'capable of' p" [] property_value: IAO:0000112 "gland SubClassOf 'has part structure that is capable of' some 'secretion by cell'" xsd:string property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 holds_over_chain: has_part capable_of is_a: functionally_related_to ! functionally related to is_a: RO:0002595 ! causal relation between material entity and a process [Typedef] id: RO:0002595 name: causal relation between material entity and a process def: "A relationship that holds between a material entity and a process in which causality is involved, with either the material entity or some part of the material entity exerting some influence over the process, or the process influencing some aspect of the material entity." [] property_value: IAO:0000116 "Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving cause and effect." xsd:string property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations domain: BFO:0000040 ! material entity is_a: RO:0002410 ! causally related to [Typedef] id: RO:0002596 name: capable of regulating def: "Holds between c and p if and only if c is capable of some activity a, and a regulates p." [] property_value: IAO:0000112 "pyrethroid -> growth" xsd:string property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations holds_over_chain: capable_of regulates is_a: RO:0002500 ! causal agent in process [Typedef] id: RO:0002597 name: capable of negatively regulating def: "Holds between c and p if and only if c is capable of some activity a, and a negatively regulates p." [] property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations holds_over_chain: capable_of negatively_regulates is_a: RO:0002596 ! capable of regulating [Typedef] id: RO:0002598 name: capable of positively regulating def: "Holds between c and p if and only if c is capable of some activity a, and a positively regulates p." [] property_value: IAO:0000112 "renin -> arteriolar smooth muscle contraction" xsd:string property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations holds_over_chain: capable_of positively_regulates is_a: RO:0002596 ! capable of regulating [Typedef] id: RO:0003000 name: produces def: "a produces b if some process that occurs_in a has_output b, where a and b are material entities. Examples: hybridoma cell line produces monoclonal antibody reagent; chondroblast produces avascular GAG-rich matrix." [] comment: Note that this definition doesn't quite distinguish the output of a transformation process from a production process, which is related to the identity/granularity issue. subset: ro-eco property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Melissa Haendel" xsd:string [Typedef] id: RO:0003001 name: produced by def: "a produced_by b iff some process that occurs_in b has_output a." [] subset: ro-eco property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Melissa Haendel" xsd:string [Typedef] id: RO:0004031 name: enables subfunction def: "Holds between an entity and an process P where the entity enables some larger compound process, and that larger process has-part P." [] holds_over_chain: RO:0002327 has_part is_a: functionally_related_to ! functionally related to created_by: cjm created_by: https://orcid.org/0000-0002-6601-2165 creation_date: 2018-01-25T23:20:13Z [Typedef] id: RO:0004032 name: acts upstream of or within, positive effect subset: http://purl.obolibrary.org/obo/valid_for_go_gp2term property_value: RO:0004049 RO:0002264 property_value: seeAlso http://wiki.geneontology.org/index.php/Acts_upstream_of_or_within,_positive_effect property_value: seeAlso "https://wiki.geneontology.org/Acts_upstream_of_or_within,_positive_effect" xsd:anyURI holds_over_chain: RO:0002327 RO:0004047 is_a: RO:0002264 ! acts upstream of or within created_by: cjm created_by: https://orcid.org/0000-0002-6601-2165 creation_date: 2018-01-26T23:49:30Z [Typedef] id: RO:0004033 name: acts upstream of or within, negative effect subset: http://purl.obolibrary.org/obo/valid_for_go_gp2term property_value: RO:0004050 RO:0002264 property_value: seeAlso "https://wiki.geneontology.org/Acts_upstream_of_or_within,_negative_effect" xsd:anyURI holds_over_chain: RO:0002327 RO:0004046 is_a: RO:0002264 ! acts upstream of or within created_by: cjm created_by: https://orcid.org/0000-0002-6601-2165 creation_date: 2018-01-26T23:49:51Z [Typedef] id: RO:0004034 name: acts upstream of, positive effect def: "c 'acts upstream of, positive effect' p if c is enables f, and f is causally upstream of p, and the direction of f is positive" [] subset: http://purl.obolibrary.org/obo/valid_for_go_gp2term property_value: RO:0004049 RO:0002263 property_value: seeAlso http://wiki.geneontology.org/index.php/Acts_upstream_of,_positive_effect property_value: seeAlso "https://wiki.geneontology.org/Acts_upstream_of,_positive_effect" xsd:anyURI holds_over_chain: RO:0002327 causally_upstream_of,_positive_effect is_a: RO:0002263 ! acts upstream of is_a: RO:0004032 ! acts upstream of or within, positive effect created_by: cjm created_by: https://orcid.org/0000-0002-6601-2165 creation_date: 2018-01-26T23:53:14Z [Typedef] id: RO:0004035 name: acts upstream of, negative effect def: "c 'acts upstream of, negative effect' p if c is enables f, and f is causally upstream of p, and the direction of f is negative" [] subset: http://purl.obolibrary.org/obo/valid_for_go_gp2term property_value: RO:0004050 RO:0002263 property_value: seeAlso http://wiki.geneontology.org/index.php/Acts_upstream_of,_negative_effect property_value: seeAlso "https://wiki.geneontology.org/Acts_upstream_of,_negative_effect" xsd:anyURI holds_over_chain: RO:0002327 causally_upstream_of,_negative_effect is_a: RO:0002263 ! acts upstream of is_a: RO:0004033 ! acts upstream of or within, negative effect created_by: cjm created_by: https://orcid.org/0000-0002-6601-2165 creation_date: 2018-01-26T23:53:22Z [Typedef] id: RO:0004046 name: causally upstream of or within, negative effect property_value: RO:0004050 RO:0002418 property_value: seeAlso "https://wiki.geneontology.org/Causally_upstream_of_or_within,_negative_effect" xsd:anyURI is_a: causally_upstream_of_or_within ! causally upstream of or within created_by: cjm created_by: https://orcid.org/0000-0002-6601-2165 creation_date: 2018-03-13T23:55:05Z [Typedef] id: RO:0004047 name: causally upstream of or within, positive effect property_value: RO:0004049 RO:0002418 property_value: seeAlso https://wiki.geneontology.org/Causally_upstream_of_or_within,_positive_effect is_a: causally_upstream_of_or_within ! causally upstream of or within created_by: cjm created_by: https://orcid.org/0000-0002-6601-2165 creation_date: 2018-03-13T23:55:19Z [Typedef] id: RO:0011002 name: regulates activity of def: "The entity A has an activity that regulates an activity of the entity B. For example, A and B are gene products where the catalytic activity of A regulates the kinase activity of B." [] property_value: IAO:0000117 https://orcid.org/0000-0003-4639-4431 property_value: IAO:0000117 "Vasundra Touré" xsd:string domain: BFO:0000040 ! material entity range: BFO:0000040 ! material entity is_a: RO:0002566 ! causally influences [Typedef] id: RO:0012011 name: indirectly causally upstream of def: "p is indirectly causally upstream of q iff p is causally upstream of q and there exists some process r such that p is causally upstream of r and r is causally upstream of q." [] is_a: causally_upstream_of ! causally upstream of created_by: https://orcid.org/0000-0003-1813-6857 created_by: pg creation_date: 2022-09-26T06:07:17Z [Typedef] id: RO:0012012 name: indirectly regulates def: "p indirectly regulates q iff p is indirectly causally upstream of q and p regulates q." [] is_a: regulates ! regulates is_a: RO:0012011 ! indirectly causally upstream of created_by: https://orcid.org/0000-0003-1813-6857 created_by: pg creation_date: 2022-09-26T06:08:01Z [Typedef] id: RO:0017001 name: device utilizes material def: "X device utilizes material Y means X and Y are material entities, and X is capable of some process P that has input Y." [] synonym: "utilizes" BROAD [] property_value: IAO:0000112 "A diagnostic testing device utilizes a specimen." xsd:string property_value: IAO:0000117 "https://orcid.org/0000-0001-9625-1899" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0001-9625-1899 property_value: IAO:0000117 "https://orcid.org/0000-0003-2620-0345" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0003-2620-0345 property_value: IAO:0000232 "A diagnostic testing device utilizes a specimen means that the diagnostic testing device is capable of an assay, and this assay a specimen as its input." xsd:string property_value: IAO:0000232 "See github ticket https://github.com/oborel/obo-relations/issues/497" xsd:string holds_over_chain: capable_of has_input creation_date: 2021-11-08T12:00:00Z [Typedef] id: bearer_of name: bearer of name: has characteristic namespace: external def: "Inverse of characteristic_of" [] xref: RO:0000053 property_value: IAO:0000111 "bearer of" xsd:string property_value: IAO:0000112 "this apple is bearer of this red color" xsd:string property_value: IAO:0000112 "this vase is bearer of this fragility" xsd:string property_value: IAO:0000116 "A bearer can have many dependents, and its dependents can exist for different periods of time, but none of its dependents can exist when the bearer does not exist." xsd:string property_value: IAO:0000118 "bearer_of" xsd:string property_value: IAO:0000118 "is bearer of" xsd:string property_value: RO:0001900 RO:0001901 property_value: seeAlso "https://github.com/oborel/obo-relations/pull/284" xsd:string is_inverse_functional: true [Typedef] id: capable_of name: capable of namespace: external namespace: uberon def: "A relation between a material entity (such as a cell) and a process, in which the material entity has the ability to carry out the process. " [] subset: ro-eco xref: RO:0002215 property_value: IAO:0000112 "mechanosensory neuron capable of detection of mechanical stimulus involved in sensory perception (GO:0050974)" xsd:string property_value: IAO:0000112 "osteoclast SubClassOf 'capable of' some 'bone resorption'" xsd:string property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000118 "has function realized in" xsd:string property_value: IAO:0000119 http://www.ncbi.nlm.nih.gov/pubmed/20123131 property_value: IAO:0000119 http://www.ncbi.nlm.nih.gov/pubmed/21208450 property_value: IAO:0000232 "For compatibility with BFO, this relation has a shortcut definition in which the expression \"capable of some P\" expands to \"bearer_of (some realized_by only P)\"." xsd:string is_a: capable_of_part_of ! capable of part of [Typedef] id: capable_of_part_of name: capable of part of namespace: external namespace: uberon def: "c stands in this relationship to p if and only if there exists some p' such that c is capable_of p', and p' is part_of p." [] xref: RO:0002216 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000118 "has function in" xsd:string property_value: seeAlso http://purl.obolibrary.org/obo/ro/docs/reflexivity/ holds_over_chain: capable_of part_of {RO:0002582="true"} is_a: functionally_related_to ! functionally related to is_a: RO:0002500 ! causal agent in process [Typedef] id: causally_downstream_of name: causally downstream of namespace: external def: "inverse of upstream of" [] xref: RO:0002404 property_value: IAO:0000114 IAO:0000428 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 is_a: causally_downstream_of_or_within ! causally downstream of or within is_a: preceded_by ! preceded by inverse_of: causally_upstream_of ! causally upstream of [Typedef] id: causally_downstream_of_or_within name: causally downstream of or within namespace: external def: "inverse of causally upstream of or within" [] subset: RO:0002259 xref: RO:0002427 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations is_transitive: true is_a: RO:0002501 ! causal relation between processes [Typedef] id: causally_upstream_of name: causally upstream of namespace: external def: "p is causally upstream of q iff p is causally related to q, the end of p precedes the end of q, and p is not an occurrent part of q." [] subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension subset: http://purl.obolibrary.org/obo/valid_for_gocam xref: RO:0002411 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 is_transitive: true is_a: causally_upstream_of_or_within ! causally upstream of or within is_a: precedes ! precedes [Typedef] id: causally_upstream_of,_negative_effect name: causally upstream of, negative effect namespace: external def: "p is causally upstream of, negative effect q iff p is casually upstream of q, and the execution of p decreases the execution of q." [] subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension subset: http://purl.obolibrary.org/obo/valid_for_gocam xref: RO:0002305 property_value: http://purl.org/dc/terms/creator "cjm" xsd:string property_value: http://purl.org/dc/terms/creator https://orcid.org/0000-0002-6601-2165 property_value: RO:0004050 RO:0002411 property_value: seeAlso https://wiki.geneontology.org/Causally_upstream_of,_negative_effect is_a: causally_upstream_of ! causally upstream of is_a: RO:0004046 ! causally upstream of or within, negative effect [Typedef] id: causally_upstream_of,_positive_effect name: causally upstream of, positive effect namespace: external def: "p is causally upstream of, positive effect q iff p is casually upstream of q, and the execution of p is required for the execution of q." [] comment: holds between x and y if and only if x is causally upstream of y and the progression of x increases the frequency, rate or extent of y subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension subset: http://purl.obolibrary.org/obo/valid_for_gocam xref: RO:0002304 property_value: http://purl.org/dc/terms/creator "cjm" xsd:string property_value: http://purl.org/dc/terms/creator https://orcid.org/0000-0002-6601-2165 property_value: RO:0004049 RO:0002411 property_value: seeAlso https://wiki.geneontology.org/Causally_upstream_of,_positive_effect is_a: causally_upstream_of ! causally upstream of is_a: RO:0004047 ! causally upstream of or within, positive effect [Typedef] id: causally_upstream_of_or_within name: causally upstream of or within namespace: external def: "p is 'causally upstream or within' q iff p is causally related to q, and the end of p precedes, or is coincident with, the end of q." [] synonym: "affects" RELATED [] xref: RO:0002418 property_value: IAO:0000116 "We would like to make this disjoint with 'preceded by', but this is prohibited in OWL2" xsd:string property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000118 "influences (processual)" xsd:string is_transitive: true is_a: RO:0002501 ! causal relation between processes inverse_of: causally_downstream_of_or_within ! causally downstream of or within [Typedef] id: dc-description name: description namespace: uberon xref: http://purl.org/dc/elements/1.1/description is_metadata_tag: true [Typedef] id: dc-title name: title namespace: uberon xref: http://purl.org/dc/elements/1.1/title is_metadata_tag: true [Typedef] id: dcterms-license name: license namespace: uberon xref: http://purl.org/dc/terms/license is_metadata_tag: true [Typedef] id: directly_negatively_regulates name: directly negatively regulates namespace: external def: "p directly negatively regulates q iff p is immediately causally upstream of q, and p negatively regulates q." [] subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension subset: http://purl.obolibrary.org/obo/valid_for_go_ontology subset: http://purl.obolibrary.org/obo/valid_for_gocam xref: RO:0002630 property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations property_value: IAO:0000589 "directly negatively regulates (process to process)" xsd:string property_value: RO:0004050 RO:0002578 property_value: seeAlso "https://wiki.geneontology.org/Directly_negatively_regulates" xsd:anyURI is_a: directly_regulates ! directly regulates is_a: negatively_regulates ! negatively regulates [Typedef] id: directly_positively_regulates name: directly positively regulates namespace: external def: "p directly positively regulates q iff p is immediately causally upstream of q, and p positively regulates q." [] subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension subset: http://purl.obolibrary.org/obo/valid_for_go_ontology subset: http://purl.obolibrary.org/obo/valid_for_gocam xref: RO:0002629 property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations property_value: IAO:0000589 "directly positively regulates (process to process)" xsd:string property_value: RO:0004049 RO:0002578 property_value: seeAlso "https://wiki.geneontology.org/Directly_positively_regulates" xsd:anyURI is_a: directly_regulates ! directly regulates is_a: positively_regulates ! positively regulates [Typedef] id: directly_regulates name: directly regulates namespace: external def: "p directly regulates q iff p is immediately causally upstream of q and p regulates q." [] subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension subset: http://purl.obolibrary.org/obo/valid_for_go_ontology subset: http://purl.obolibrary.org/obo/valid_for_gocam xref: RO:0002578 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations property_value: IAO:0000589 "directly regulates (processual)" xsd:string property_value: RO:0002575 RO:0002211 is_a: immediately_causally_upstream_of ! immediately causally upstream of is_a: regulates ! regulates [Typedef] id: functionally_related_to name: functionally related to namespace: uberon def: "A grouping relationship for any relationship directly involving a function, or that holds because of a function of one of the related entities." [] xref: RO:0002328 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000232 "This is a grouping relation that collects relations used for the purpose of connecting structure and function" xsd:string [Typedef] id: has_component name: has component namespace: external namespace: uberon def: "w 'has component' p if w 'has part' p and w is such that it can be directly disassembled into into n parts p, p2, p3, ..., pn, where these parts are of similar type." [] subset: ro-eco xref: RO:0002180 property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000116 "The definition of 'has component' is still under discussion. The challenge is in providing a definition that does not imply transitivity." xsd:string property_value: IAO:0000232 "For use in recording has_part with a cardinality constraint, because OWL does not permit cardinality constraints to be used in combination with transitive object properties. In situations where you would want to say something like 'has part exactly 5 digit, you would instead use has_component exactly 5 digit." xsd:string property_value: RO:0001900 RO:0001901 property_value: seeAlso http://ontologydesignpatterns.org/wiki/Submissions:Componency is_a: has_part ! has part [Typedef] id: has_functional_parent name: has functional parent namespace: chebi_ontology is_cyclic: false is_transitive: false [Typedef] id: has_input name: has input namespace: external def: "p has input c iff: p is a process, c is a material entity, c is a participant in p, c is present at the start of p, and the state of c is modified during p." [] subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension subset: http://purl.obolibrary.org/obo/valid_for_go_ontology subset: http://purl.obolibrary.org/obo/valid_for_gocam subset: ro-eco xref: RO:0002233 property_value: IAO:0000114 IAO:0000125 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000118 "consumes" xsd:string property_value: seeAlso "https://wiki.geneontology.org/Has_input" xsd:anyURI is_a: has_participant ! has participant inverse_of: input_of ! input of [Typedef] id: has_negative_regulatory_component_activity name: has negative regulatory component activity namespace: external def: "A relationship that holds between a GO molecular function and a component of that molecular function that negatively regulates the activity of the whole. More formally, A 'has regulatory component activity' B iff :A and B are GO molecular functions (GO_0003674), A has_component B and A is negatively regulated by B." [] comment: By convention GO molecular functions are classified by their effector function. Internal regulatory functions are treated as components. For example, NMDA glutmate receptor activity is a cation channel activity with positive regulatory component 'glutamate binding' and negative regulatory components including 'zinc binding' and 'magnesium binding'. xref: RO:0002014 is_a: has_regulatory_component_activity ! has regulatory component activity is_a: negatively_regulated_by ! negatively regulated by created_by: dos created_by: https://orcid.org/0000-0002-7073-9172 creation_date: 2017-05-24T09:31:01Z [Typedef] id: has_parent_hydride name: has parent hydride namespace: chebi_ontology is_cyclic: false is_transitive: false [Typedef] id: has_part name: has part name: has_part namespace: chebi_ontology namespace: external namespace: quality namespace: uberon def: "a core relation that holds between a whole and its part" [] subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension subset: http://purl.obolibrary.org/obo/valid_for_go_ontology subset: http://purl.obolibrary.org/obo/valid_for_gocam xref: BFO:0000051 property_value: IAO:0000111 "has part" xsd:string property_value: IAO:0000112 "my body has part my brain (continuant parthood, two material entities)" xsd:string property_value: IAO:0000112 "my stomach has part my stomach cavity (continuant parthood, material entity has part immaterial entity)" xsd:string property_value: IAO:0000112 "this year has part this day (occurrent parthood)" xsd:string property_value: IAO:0000116 "Everything has itself as a part. Any part of any part of a thing is itself part of that thing. Two distinct things cannot have each other as a part." xsd:string property_value: IAO:0000116 "Occurrents are not subject to change and so parthood between occurrents holds for all the times that the part exists. Many continuants are subject to change, so parthood between continuants will only hold at certain times, but this is difficult to specify in OWL. See http://purl.obolibrary.org/obo/ro/docs/temporal-semantics/" xsd:string property_value: IAO:0000116 "Parthood requires the part and the whole to have compatible classes: only an occurrent have an occurrent as part; only a process can have a process as part; only a continuant can have a continuant as part; only an independent continuant can have an independent continuant as part; only a specifically dependent continuant can have a specifically dependent continuant as part; only a generically dependent continuant can have a generically dependent continuant as part. (This list is not exhaustive.)\n\nA continuant cannot have an occurrent as part: use 'participates in'. An occurrent cannot have a continuant as part: use 'has participant'. An immaterial entity cannot have a material entity as part: use 'location of'. An independent continuant cannot have a specifically dependent continuant as part: use 'bearer of'. A specifically dependent continuant cannot have an independent continuant as part: use 'inheres in'." xsd:string property_value: IAO:0000118 "has_part" xsd:string property_value: RO:0001900 RO:0001901 is_cyclic: false is_transitive: true is_a: overlaps ! overlaps [Typedef] id: has_participant name: has participant namespace: external def: "a relation between a process and a continuant, in which the continuant is somehow involved in the process" [] xref: RO:0000057 property_value: http://purl.org/dc/elements/1.1/source "http://www.obofoundry.org/ro/#OBO_REL:has_participant" xsd:string property_value: http://purl.org/dc/terms/source "http://www.obofoundry.org/ro/#OBO_REL:has_participant" xsd:string property_value: IAO:0000111 "has participant" xsd:string property_value: IAO:0000112 "this blood coagulation has participant this blood clot" xsd:string property_value: IAO:0000112 "this investigation has participant this investigator" xsd:string property_value: IAO:0000112 "this process has participant this input material (or this output material)" xsd:string property_value: IAO:0000116 "Has_participant is a primitive instance-level relation between a process, a continuant, and a time at which the continuant participates in some way in the process. The relation obtains, for example, when this particular process of oxygen exchange across this particular alveolar membrane has_participant this particular sample of hemoglobin at this particular time." xsd:string property_value: IAO:0000118 "has_participant" xsd:string holds_over_chain: has_part has_participant [Typedef] id: has_quality name: has quality namespace: uberon def: "a relation between an independent continuant (the bearer) and a quality, in which the quality specifically depends on the bearer for its existence" [] xref: RO:0000086 property_value: IAO:0000112 "this apple has quality this red color" xsd:string property_value: IAO:0000116 "A bearer can have many qualities, and its qualities can exist for different periods of time, but none of its qualities can exist when the bearer does not exist." xsd:string property_value: IAO:0000118 "has_quality" xsd:string is_a: bearer_of ! bearer of [Typedef] id: has_regulatory_component_activity name: has regulatory component activity namespace: external def: "A 'has regulatory component activity' B if A and B are GO molecular functions (GO_0003674), A has_component B and A is regulated by B." [] xref: RO:0002013 is_a: regulated_by ! regulated by is_a: RO:0002017 ! has component activity created_by: dos created_by: https://orcid.org/0000-0002-7073-9172 creation_date: 2017-05-24T09:30:46Z [Typedef] id: has_role name: has role namespace: chebi_ontology def: "a relation between an independent continuant (the bearer) and a role, in which the role specifically depends on the bearer for its existence" [] xref: RO:0000087 property_value: IAO:0000112 "this person has role this investigator role (more colloquially: this person has this role of investigator)" xsd:string property_value: IAO:0000116 "A bearer can have many roles, and its roles can exist for different periods of time, but none of its roles can exist when the bearer does not exist. A role need not be realized at all the times that the role exists." xsd:string property_value: IAO:0000118 "has_role" xsd:string range: BFO:0000023 ! role is_cyclic: false is_transitive: false is_a: bearer_of ! bearer of [Typedef] id: immediately_causally_downstream_of name: immediately causally downstream of namespace: external xref: RO:0002405 property_value: IAO:0000114 IAO:0000428 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 is_a: causally_downstream_of ! causally downstream of is_a: immediately_preceded_by ! immediately preceded by inverse_of: immediately_causally_upstream_of ! immediately causally upstream of [Typedef] id: immediately_causally_upstream_of name: immediately causally upstream of namespace: external def: "p is immediately causally upstream of q iff p is causally upstream of q, and the end of p is coincident with the beginning of q." [] xref: RO:0002412 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: RO:0002575 RO:0002411 is_a: causally_upstream_of ! causally upstream of is_a: immediately_precedes ! immediately precedes [Typedef] id: immediately_preceded_by name: immediately preceded by namespace: external namespace: uberon comment: X immediately_preceded_by Y iff: end(X) simultaneous_with start(Y) xref: RO:0002087 property_value: IAO:0000117 "David Osumi-Sutherland" xsd:string property_value: IAO:0000118 "starts_at_end_of" xsd:string is_a: preceded_by ! preceded by inverse_of: immediately_precedes ! immediately precedes [Typedef] id: immediately_precedes name: immediately precedes namespace: external comment: X immediately_precedes_Y iff: end(X) simultaneous_with start(Y) subset: ro-eco xref: RO:0002090 property_value: IAO:0000117 "David Osumi-Sutherland" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-7073-9172 property_value: IAO:0000118 "ends_at_start_of" xsd:string property_value: IAO:0000118 "meets" xsd:string property_value: RO:0002575 BFO:0000063 is_a: precedes ! precedes [Typedef] id: input_of name: input of namespace: uberon def: "inverse of has input" [] subset: ro-eco subset: RO:0002259 xref: RO:0002352 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 is_a: functionally_related_to ! functionally related to is_a: participates_in ! participates in [Typedef] id: is_conjugate_acid_of name: is conjugate acid of namespace: chebi_ontology is_cyclic: true is_transitive: false [Typedef] id: is_conjugate_base_of name: is conjugate base of namespace: chebi_ontology is_cyclic: true is_transitive: false [Typedef] id: is_enantiomer_of name: is enantiomer of namespace: chebi_ontology is_cyclic: true is_transitive: false [Typedef] id: is_substituent_group_from name: is substituent group from namespace: chebi_ontology is_cyclic: false is_transitive: false [Typedef] id: is_tautomer_of name: is tautomer of namespace: chebi_ontology is_cyclic: true [Typedef] id: negatively_regulated_by name: negatively regulated by namespace: external def: "inverse of negatively regulates" [] subset: RO:0002259 xref: RO:0002335 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 is_a: regulated_by ! regulated by [Typedef] id: negatively_regulates name: negatively regulates namespace: external def: "p negatively regulates q iff p regulates q, and p decreases the rate or magnitude of execution of q." [] subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension subset: http://purl.obolibrary.org/obo/valid_for_go_ontology subset: http://purl.obolibrary.org/obo/valid_for_gocam xref: RO:0002212 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations property_value: IAO:0000589 "negatively regulates (process to process)" xsd:string property_value: RO:0004050 RO:0002211 is_a: causally_upstream_of,_negative_effect ! causally upstream of, negative effect is_a: regulates ! regulates inverse_of: negatively_regulated_by ! negatively regulated by [Typedef] id: negatively_regulates_characteristic name: negatively regulates characteristic namespace: gene_ontology def: "A relationship that holds between a process and a characteristic in which process (P) negatively regulates characteristic (C) iff: P results in a decrease in the intensity or magnitude of C." [] xref: RO:0019002 property_value: http://purl.org/dc/terms/contributor https://orcid.org/0000-0002-8688-6599 holds_over_chain: negatively_regulates positively_regulates_characteristic holds_over_chain: positively_regulates negatively_regulates_characteristic is_a: regulates_characteristic ! regulates characteristic [Typedef] id: overlaps name: overlaps namespace: external namespace: uberon def: "x overlaps y if and only if there exists some z such that x has part z and z part of y" [] subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension subset: http://purl.obolibrary.org/obo/valid_for_gocam subset: ro-eco xref: RO:0002131 property_value: IAO:0000114 IAO:0000125 property_value: RO:0001900 RO:0001901 holds_over_chain: has_part overlaps holds_over_chain: has_part part_of {RO:0002582="true"} holds_over_chain: part_of part_of is_symmetric: true is_a: RO:0002323 ! mereotopologically related to transitive_over: part_of ! part_of expand_expression_to: "http://purl.obolibrary.org/obo/BFO_0000051 some (http://purl.obolibrary.org/obo/BFO_0000050 some ?Y)" [] [Typedef] id: part_of name: part of name: part_of namespace: external namespace: quality namespace: uberon def: "a core relation that holds between a part and its whole" [] subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension subset: http://purl.obolibrary.org/obo/valid_for_go_gp2term subset: http://purl.obolibrary.org/obo/valid_for_go_ontology subset: http://purl.obolibrary.org/obo/valid_for_gocam xref: BFO:0000050 property_value: IAO:0000111 "is part of" xsd:string property_value: IAO:0000112 "my brain is part of my body (continuant parthood, two material entities)" xsd:string property_value: IAO:0000112 "my stomach cavity is part of my stomach (continuant parthood, immaterial entity is part of material entity)" xsd:string property_value: IAO:0000112 "this day is part of this year (occurrent parthood)" xsd:string property_value: IAO:0000116 "Everything is part of itself. Any part of any part of a thing is itself part of that thing. Two distinct things cannot be part of each other." xsd:string property_value: IAO:0000116 "Occurrents are not subject to change and so parthood between occurrents holds for all the times that the part exists. Many continuants are subject to change, so parthood between continuants will only hold at certain times, but this is difficult to specify in OWL. See http://purl.obolibrary.org/obo/ro/docs/temporal-semantics/" xsd:string property_value: IAO:0000116 "Parthood requires the part and the whole to have compatible classes: only an occurrent can be part of an occurrent; only a process can be part of a process; only a continuant can be part of a continuant; only an independent continuant can be part of an independent continuant; only an immaterial entity can be part of an immaterial entity; only a specifically dependent continuant can be part of a specifically dependent continuant; only a generically dependent continuant can be part of a generically dependent continuant. (This list is not exhaustive.)\n\nA continuant cannot be part of an occurrent: use 'participates in'. An occurrent cannot be part of a continuant: use 'has participant'. A material entity cannot be part of an immaterial entity: use 'has location'. A specifically dependent continuant cannot be part of an independent continuant: use 'inheres in'. An independent continuant cannot be part of a specifically dependent continuant: use 'bearer of'." xsd:string property_value: IAO:0000118 "part_of" xsd:string property_value: RO:0001900 RO:0001901 property_value: seeAlso http://ontologydesignpatterns.org/wiki/Community:Parts_and_Collections property_value: seeAlso http://ontologydesignpatterns.org/wiki/Submissions:PartOf property_value: seeAlso "http://www.obofoundry.org/ro/#OBO_REL:part_of" xsd:string property_value: seeAlso "https://wiki.geneontology.org/Part_of" xsd:anyURI is_transitive: true is_a: overlaps ! overlaps inverse_of: has_part ! has part [Typedef] id: participates_in name: participates in namespace: external namespace: uberon def: "a relation between a continuant and a process, in which the continuant is somehow involved in the process" [] xref: RO:0000056 property_value: IAO:0000111 "participates in" xsd:string property_value: IAO:0000112 "this blood clot participates in this blood coagulation" xsd:string property_value: IAO:0000112 "this input material (or this output material) participates in this process" xsd:string property_value: IAO:0000112 "this investigator participates in this investigation" xsd:string property_value: IAO:0000118 "participates_in" xsd:string inverse_of: has_participant ! has participant [Typedef] id: positively_regulated_by name: positively regulated by namespace: external def: "inverse of positively regulates" [] subset: RO:0002259 xref: RO:0002336 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 is_a: regulated_by ! regulated by [Typedef] id: positively_regulates name: positively regulates namespace: external def: "p positively regulates q iff p regulates q, and p increases the rate or magnitude of execution of q." [] subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension subset: http://purl.obolibrary.org/obo/valid_for_go_ontology subset: http://purl.obolibrary.org/obo/valid_for_gocam xref: RO:0002213 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations property_value: IAO:0000589 "positively regulates (process to process)" xsd:string property_value: RO:0004049 RO:0002211 holds_over_chain: negatively_regulates negatively_regulates is_transitive: true is_a: causally_upstream_of,_positive_effect ! causally upstream of, positive effect is_a: regulates ! regulates inverse_of: positively_regulated_by ! positively regulated by [Typedef] id: positively_regulates_characteristic name: positively regulates characteristic namespace: gene_ontology def: "A relationship that holds between a process and a characteristic in which process (P) positively regulates characteristic (C) iff: P results in an increase in the intensity or magnitude of C." [] xref: RO:0019001 property_value: http://purl.org/dc/terms/contributor https://orcid.org/0000-0002-8688-6599 holds_over_chain: positively_regulates positively_regulates_characteristic is_a: regulates_characteristic ! regulates characteristic [Typedef] id: preceded_by name: preceded by namespace: external namespace: uberon def: "x is preceded by y if and only if the time point at which y ends is before or equivalent to the time point at which x starts. Formally: x preceded by y iff ω(y) <= α(x), where α is a function that maps a process to a start point, and ω is a function that maps a process to an end point." [] subset: ro-eco xref: BFO:0000062 property_value: http://purl.org/dc/elements/1.1/source "http://www.obofoundry.org/ro/#OBO_REL:preceded_by" xsd:string property_value: http://purl.org/dc/terms/source "http://www.obofoundry.org/ro/#OBO_REL:preceded_by" xsd:string property_value: IAO:0000111 "preceded by" xsd:string property_value: IAO:0000116 "An example is: translation preceded_by transcription; aging preceded_by development (not however death preceded_by aging). Where derives_from links classes of continuants, preceded_by links classes of processes. Clearly, however, these two relations are not independent of each other. Thus if cells of type C1 derive_from cells of type C, then any cell division involving an instance of C1 in a given lineage is preceded_by cellular processes involving an instance of C. The assertion P preceded_by P1 tells us something about Ps in general: that is, it tells us something about what happened earlier, given what we know about what happened later. Thus it does not provide information pointing in the opposite direction, concerning instances of P1 in general; that is, that each is such as to be succeeded by some instance of P. Note that an assertion to the effect that P preceded_by P1 is rather weak; it tells us little about the relations between the underlying instances in virtue of which the preceded_by relation obtains. Typically we will be interested in stronger relations, for example in the relation immediately_preceded_by, or in relations which combine preceded_by with a condition to the effect that the corresponding instances of P and P1 share participants, or that their participants are connected by relations of derivation, or (as a first step along the road to a treatment of causality) that the one process in some way affects (for example, initiates or regulates) the other." xsd:string property_value: IAO:0000118 "is preceded by" xsd:string property_value: IAO:0000118 "preceded_by" xsd:string holds_over_chain: part_of preceded_by is_transitive: true is_a: RO:0002086 ! ends after inverse_of: precedes ! precedes [Typedef] id: precedes name: precedes namespace: external namespace: uberon def: "x precedes y if and only if the time point at which x ends is before or equivalent to the time point at which y starts. Formally: x precedes y iff ω(x) <= α(y), where α is a function that maps a process to a start point, and ω is a function that maps a process to an end point." [] subset: ro-eco xref: BFO:0000063 property_value: IAO:0000111 "precedes" xsd:string holds_over_chain: part_of precedes is_transitive: true is_a: RO:0002222 ! temporally related to [Typedef] id: process_has_causal_agent name: process has causal agent namespace: external def: "Inverse of 'causal agent in process'" [] xref: RO:0002608 property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations is_a: RO:0002410 ! causally related to [Typedef] id: regulated_by name: regulated by namespace: external def: "inverse of regulates" [] subset: RO:0002259 xref: RO:0002334 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000589 "regulated by (processual)" xsd:string is_transitive: true is_a: causally_downstream_of_or_within ! causally downstream of or within [Typedef] id: regulates name: regulates name: regulates (processual) namespace: external def: "p regulates q iff p is causally upstream of q, the execution of p is not constant and varies according to specific conditions, and p influences the rate or magnitude of execution of q due to an effect either on some enabler of q or some enabler of a part of q." [] subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension subset: http://purl.obolibrary.org/obo/valid_for_go_ontology subset: http://purl.obolibrary.org/obo/valid_for_gocam xref: RO:0002211 property_value: IAO:0000117 "Chris Mungall" xsd:string property_value: IAO:0000117 "David Hill" xsd:string property_value: IAO:0000117 https://orcid.org/0000-0001-7476-6306 property_value: IAO:0000117 https://orcid.org/0000-0002-3837-8864 property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165 property_value: IAO:0000117 "Tanya Berardini" xsd:string property_value: IAO:0000119 "GO" xsd:string property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations property_value: IAO:0000232 "Regulation precludes parthood; the regulatory process may not be within the regulated process." xsd:string property_value: IAO:0000589 "regulates (processual)" xsd:string property_value: IAO:0000600 "false" xsd:boolean holds_over_chain: directly_regulates directly_regulates is_transitive: true is_a: causally_upstream_of ! causally upstream of inverse_of: regulated_by ! regulated by transitive_over: RO:0002025 ! has effector activity [Typedef] id: regulates_characteristic name: regulates characteristic namespace: gene_ontology def: "A relationship that holds between a process and a characteristic in which process (P) regulates characteristic (C) iff: P results in the existence of C OR affects the intensity or magnitude of C." [] xref: RO:0019000 property_value: http://purl.org/dc/terms/contributor https://orcid.org/0000-0002-8688-6599 range: PATO:0000001 ! quality holds_over_chain: regulates regulates_characteristic is_a: RO:0002410 ! causally related to