MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

Feedback

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

	Properties	Image
MNX_ID	MNXM1369210
reference	chebi:77876
formula	C₂₅H₂₂O₁₃
global charge	-2
mol weight	530.438
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	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)=CC([O-])=C3C2=O)C=C1

MNX internals

InChI (mnx)	InChI=1/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
SMILES (mnx)	[CH3:1][O:34][C:12]1=[CH:5][CH:3]=[C:11]([C:14]2=[CH:9][O:35][C:16]3=[CH:7][C:13]([O:37][C@H:25]4[C@H:24]([OH:33])[C@@H:23]([OH:32])[C@H:22]([OH:31])[C@@H:17]([CH2:10][O:36][C:19]([CH2:8][C:18](=[O:27])[OH:28])=[O:29])[O:38]4)=[CH:6][C:15]([OH:26])=[C:20]3[C:21]2=[O:30])[CH:2]=[CH:4]1

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:77876 chebi:77876 VRCBYTZZZFFKEN-RBZNUJCTSA-L	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-)
lipidmaps:LMPK12050224 lipidmapsM:LMPK12050224 VRCBYTZZZFFKEN-RBZNUJCTSA-N	Bichanin A 7-O-glucoside-6''-malonate
kegg.compound:C12625 keggC:C12625 VRCBYTZZZFFKEN-RBZNUJCTSA-N	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 VRCBYTZZZFFKEN-RBZNUJCTSA-L	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 VRCBYTZZZFFKEN-RBZNUJCTSA-N	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 VRCBYTZZZFFKEN-RBZNUJCTSA-M	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 VRCBYTZZZFFKEN-RBZNUJCTSA-M	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