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

ChEBI IDCHEBI:69513
ChEBI Name1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-β-D-glucopyranoside
Stars
ASCII Name1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-glucopyranoside
DefinitionA 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.
Last Modified14 June 2016
DownloadsMolfile
FormulaC23H22O12
Net Charge0
Average Mass490.417
Monoisotopic Mass490.11113
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc3c(c(O)c2CO)C(=O)c2ccc(O)cc2C3=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=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
InChIKeyULHSDDHTXWHHDP-NOGCDZMRSA-N
Species of MetaboliteComponentSourceComments
Rubia yunnanensis (IPNI:765385-1) root (BTO:0001188) PubMed (21973054) Methanolic extract of air dried powdered roots.
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-β-D-glucopyranoside (CHEBI:69513) has role plant metabolite (CHEBI:76924)
1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-β-D-glucopyranoside (CHEBI:69513) is a acetate ester (CHEBI:47622)
1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-β-D-glucopyranoside (CHEBI:69513) is a dihydroxyanthraquinone (CHEBI:37484)
1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-β-D-glucopyranoside (CHEBI:69513) is a monosaccharide derivative (CHEBI:63367)
1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-β-D-glucopyranoside (CHEBI:69513) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
4,7-dihydroxy-3-(hydroxymethyl)-9,10-dioxo-9,10-dihydroanthracen-2-yl 6-O-acetyl-β-D-glucopyranoside
Registry NumbersSources
Reaxys:22020818Reaxys
Citations