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biochanin A 7-O-beta-D-glucoside 6''-O-malonate

Properties

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Occurences in reactions

MNX_ID

MNXM3550

	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

formula

C₂₅H₂₂O₁₃

charge

-2

mass

530.10714

reference

chebi:77876

InChIKey

VRCBYTZZZFFKEN-RBZNUJCTSA-L

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)/p-2/t17-,22-,23+,24-,25-/m1/s1

SMILES

COc1ccc(-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

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:77876 chebi:77876	biochanin A 7-O-beta-D-glucoside 6''-O-malonate 3-(4-methoxyphenyl)-5-oxido-4-oxo-4H-chromen-7-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside biochanin A 7-O-beta-D-glucoside 6''-O-malonate(2-)
kegg.compound:C12625 keggC:C12625	Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside) Biochanin A 7-O-beta-D-glucoside 6''-O-malonate
seed.compound:cpd09256 seedM:cpd09256	Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside) Biochanin A 7-O-beta-D-glucoside 6''-O-malonate biochanin A 7-O-(6-O-malonyl-beta-D-glucoside) biochanin A-7-O-glucoside-6''-malonate
CHEBI:28556 chebi:28556	biochanin A 7-O-(6-O-malonyl-beta-D-glucoside) 5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside) Biochanin A 7-O-beta-D-glucoside 6''-O-malonate
CHEBI:58577 chebi:58577	biochanin A 7-O-beta-D-glucoside 6''-O-malonate 5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside
metacyc.compound:CPD-4564 metacycM:CPD-4564	biochanin A-7-O-glucoside-6''-malonate Biochanin A 7-O-beta-D-glucoside 6''-O-malonate biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)
chebi:20677 chebi:2152 chebi:31287 keggC:M_C12625 seedM:M_cpd09256	secondary/obsolete/fantasy identifier