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CHEBI:229562 - 3''-oxopuearin

ChEBI IDCHEBI:229562
ChEBI Name3''-oxopuearin
Stars
DefinitionA dihydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 7 and 4' and a 3-oxo-β-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage.
SubmitterAnne Morgat
DownloadsMolfile
FormulaC21H20O9
Net Charge0
Average Mass416.382
Monoisotopic Mass416.11073
SMILESO=C1C(c2ccc(O)cc2)=COC2C([C@@H]3O[C@H](CO)[C@@H](O)C(=O)[C@H]3O)=C(O)C=CC12
InChIInChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,11,14,17,19-24,26,28H,7H2/t11?,14-,17-,19-,20?,21+/m1/s1
InChIKeyLPNCYJGWHXPMFT-JKLHSJGASA-N
ChEBI Ontology
Outgoing Relation(s)
3''-oxopuearin (CHEBI:229562) has functional parent puerarin (CHEBI:8633)
3''-oxopuearin (CHEBI:229562) is a C-glycosyl compound (CHEBI:20857)
3''-oxopuearin (CHEBI:229562) is a hydroxyisoflavone (CHEBI:38755)
Synonyms  Source
3''-dehydropuearinSUBMITTER
3''-oxo-puearinSUBMITTER
Manual XrefsDatabases
CPD-25753MetaCyc
Citations