CHEBI:28556 - biochanin A 7-O-(6-O-malonyl-β-D-glucoside)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name biochanin A 7-O-(6-O-malonyl-β-D-glucoside)
ChEBI ID CHEBI:28556
ChEBI ASCII Name biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)
Definition A glycosyloxyisoflavone that is biochanin A 7-O-β-D-glucoside in which the hydroxy group at position 6 of the glucosyl moiety has been acylated by one of the carboxy groups of malonic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:2152, CHEBI:20677, CHEBI:31287
Supplier Information
Download Molfile XML SDF
Formula C25H24O13
Net Charge 0
Average Mass 532.45030
Monoisotopic Mass 532.12169
InChI InChI=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)/t17-,22-,23+,24-,25-/m1/s1
InChIKey VRCBYTZZZFFKEN-RBZNUJCTSA-N
SMILES COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O
ChEBI Ontology
Outgoing biochanin A 7-O-(6-O-malonyl-β-D-glucoside) (CHEBI:28556) has functional parent biochanin A (CHEBI:17574)
biochanin A 7-O-(6-O-malonyl-β-D-glucoside) (CHEBI:28556) is a β-D-glucoside (CHEBI:22798)
biochanin A 7-O-(6-O-malonyl-β-D-glucoside) (CHEBI:28556) is a 4'-methoxyisoflavones (CHEBI:133959)
biochanin A 7-O-(6-O-malonyl-β-D-glucoside) (CHEBI:28556) is a glycosyloxyisoflavone (CHEBI:74630)
biochanin A 7-O-(6-O-malonyl-β-D-glucoside) (CHEBI:28556) is conjugate acid of biochanin A 7-O-β-D-glucoside 6''-O-malonate (CHEBI:58577)
Incoming biochanin A 7-O-β-D-glucoside 6''-O-malonate (CHEBI:58577) is conjugate base of biochanin A 7-O-(6-O-malonyl-β-D-glucoside) (CHEBI:28556)
IUPAC Name
5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside
Synonyms Sources
Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside) KEGG COMPOUND
biochanin A 7-O-(6-O-malonyl-β-D-glucoside) IUBMB
Biochanin A 7-O-beta-D-glucoside 6''-O-malonate KEGG COMPOUND
Manual Xrefs Databases
C00010117 KNApSAcK
C12625 KEGG COMPOUND
View more database links
Registry Number Type Source
34232-17-2 CAS Registry Number KEGG COMPOUND
Last Modified
17 November 2016