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CHEBI:168358 - 5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside

ChEBI IDCHEBI:168358
ChEBI Name5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H34O12
Net Charge0
Average Mass562.568
Monoisotopic Mass562.20503
SMILESCOc1ccc(-c2coc3c(CCC(C)(C)O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)cc1OC
InChIInChI=1S/C28H34O12/c1-28(2,35)8-7-14-18(39-27-25(34)24(33)23(32)20(11-29)40-27)10-16(30)21-22(31)15(12-38-26(14)21)13-5-6-17(36-3)19(9-13)37-4/h5-6,9-10,12,20,23-25,27,29-30,32-35H,7-8,11H2,1-4H3/t20-,23-,24+,25-,27-/m1/s1
InChIKeyAQOVBCDOFOOETK-KAPITKBASA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
antioxidant  A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides.
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
EC 1.14.18.1 (tyrosinase) inhibitor  Any EC 1.14.18.* (oxidoreductase acting on paired donors, miscellaneous compound as one donor, incorporating 1 atom of oxygen) inhibitor that interferes with the action of tyrosinase (monophenol monooxygenase), EC 1.14.18.1, an enzyme that catalyses the oxidation of phenols (such as tyrosine) and is widespread in plants and animals.
ChEBI Ontology
Outgoing Relation(s)
5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside (CHEBI:168358) is a acrovestone (CHEBI:2440)
5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside (CHEBI:168358) is a isoflavonoid (CHEBI:50753)
IUPAC Name 
3-(3,4-dimethoxyphenyl)-5-hydroxy-8-(3-hydroxy-3-methylbutyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Manual XrefsDatabases
8968328ChemSpider
HMDB0034812HMDB