CHEBI:185783 - (7E,22E)-(3S,6R)-6-hydroperoxy-9,10-seco-4,7,10(19),22-ergostatetraen-3-ol

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ChEBI Name (7E,22E)-(3S,6R)-6-hydroperoxy-9,10-seco-4,7,10(19),22-ergostatetraen-3-ol
ChEBI ID CHEBI:185783
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H44O3
Net Charge 0
Average Mass 428.657
Monoisotopic Mass 428.32905
InChI InChI=1S/C28H44O3/c1-18(2)19(3)9-10-21(5)25-13-14-26-22(8-7-15-28(25,26)6)16-27(31-30)24-17-23(29)12-11-20(24)4/h9-10,16-19,21,23,25-27,29-30H,4,7-8,11-15H2,1-3,5-6H3/b10-9+,22-16+/t19-,21+,23-,25+,26-,27+,28+/m0/s1
InChIKey FIEIGNNJOJBZPX-BGDBOJASSA-N
SMILES O(O)[C@H](\C=C/1\[C@]2([C@@]([C@](CC2)([C@H](C)/C=C/[C@@H](C(C)C)C)[H])(CCC1)C)[H])C=3C(CC[C@H](O)C3)=C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
Roles Classification
Biological Role(s): fat-soluble vitamin (role)
Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess.
(via vitamin D )
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ChEBI Ontology
Outgoing (7E,22E)-(3S,6R)-6-hydroperoxy-9,10-seco-4,7,10(19),22-ergostatetraen-3-ol (CHEBI:185783) is a vitamin D (CHEBI:27300)
IUPAC Name
(1S)-3-[(1R,2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroperoxyethyl]-4-methylidenecyclohex-2-en-1-ol
Manual Xrefs Databases
7826181 ChemSpider
LMST03010038 LIPID MAPS
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