CHEBI:69513 - 1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6ʼ-O-acetyl)-β-D-glucopyranoside

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6ʼ-O-acetyl)-β-D-glucopyranoside
ChEBI ID CHEBI:69513
ChEBI ASCII Name 1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-glucopyranoside
Definition A dihydroxyanthraquinone that is 9,10-anthraquinone substituted by hydroxy groups at positions 4 and 7, a hydroxymethyl group at position 3 and a 6-O-acetyl-β-D-glucopyranosyloxy residue at position 2. It has been isolated from the roots of Rubia yunnanensis.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information ZINC000066156307
Download Molfile XML SDF
Formula C23H22O12
Net Charge 0
Average Mass 490.41360
Monoisotopic Mass 490.11113
InChI InChI=1S/C23H22O12/c1-8(25)33-7-15-20(30)21(31)22(32)23(35-15)34-14-5-12-16(19(29)13(14)6-24)18(28)10-3-2-9(26)4-11(10)17(12)27/h2-5,15,20-24,26,29-32H,6-7H2,1H3/t15-,20-,21+,22-,23-/m1/s1
InChIKey ULHSDDHTXWHHDP-NOGCDZMRSA-N
SMILES CC(=O)OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2CO)[C@H](O)[C@@H](O)[C@@H]1O
Metabolite of Species Details
Rubia yunnanensis (IPNI:765385-1) Found in root (BTO:0001188). Methanolic extract of air dried powdered roots. See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6ʼ-O-acetyl)-β-D-glucopyranoside (CHEBI:69513) has role plant metabolite (CHEBI:76924)
1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6ʼ-O-acetyl)-β-D-glucopyranoside (CHEBI:69513) is a β-D-glucoside (CHEBI:22798)
1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6ʼ-O-acetyl)-β-D-glucopyranoside (CHEBI:69513) is a acetate ester (CHEBI:47622)
1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6ʼ-O-acetyl)-β-D-glucopyranoside (CHEBI:69513) is a dihydroxyanthraquinone (CHEBI:37484)
1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6ʼ-O-acetyl)-β-D-glucopyranoside (CHEBI:69513) is a monosaccharide derivative (CHEBI:63367)
IUPAC Name
4,7-dihydroxy-3-(hydroxymethyl)-9,10-dioxo-9,10-dihydroanthracen-2-yl 6-O-acetyl-β-D-glucopyranoside
Registry Number Type Source
22020818 Reaxys Registry Number Reaxys
Citation
Last Modified
14 June 2016