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CHEBI:77876 - biochanin A 7-O-β-D-glucoside 6''-O-malonate(2−)

ChEBI IDCHEBI:77876
ChEBI Namebiochanin A 7-O-β-D-glucoside 6''-O-malonate(2−)
Stars
ASCII Namebiochanin A 7-O-beta-D-glucoside 6''-O-malonate(2-)
DefinitionA flavonoid oxoanion that is a dianionic form of biochanin A 7-O-(6-O-malonyl-β-D-glucoside). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified11 June 2014
SubmitterKAX
DownloadsMolfile
FormulaC25H22O13
Net Charge-2
Average Mass530.438
Monoisotopic Mass530.10714
SMILESCOc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc([O-])c3c2=O)cc1
InChIInChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-2/t17-,22-,23+,24-,25-/m1/s1
InChIKeyVRCBYTZZZFFKEN-RBZNUJCTSA-L
ChEBI Ontology
Outgoing Relation(s)
biochanin A 7-O-β-D-glucoside 6''-O-malonate(2−) (CHEBI:77876) is a 3-oxo monocarboxylic acid anion (CHEBI:35973)
biochanin A 7-O-β-D-glucoside 6''-O-malonate(2−) (CHEBI:77876) is a flavonoid oxoanion (CHEBI:60038)
biochanin A 7-O-β-D-glucoside 6''-O-malonate(2−) (CHEBI:77876) is conjugate base of biochanin A 7-O-β-D-glucoside 6''-O-malonate (CHEBI:58577)
Incoming Relation(s)
biochanin A 7-O-β-D-glucoside 6''-O-malonate (CHEBI:58577) is conjugate acid of biochanin A 7-O-β-D-glucoside 6''-O-malonate(2−) (CHEBI:77876)
IUPAC Name 
3-(4-methoxyphenyl)-5-oxido-4-oxo-4H-chromen-7-yl 6-O-(carboxylatoacetyl)-β-D-glucopyranoside
UniProt Name  Source
biochanin A 7-O-β-D-glucoside 6''-O-malonateUniProt