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

PropertiesImage
MNX_IDMNXM1369210 Image of MNXM1369210
referencechebi:77876
formulaC25H22O13
global charge-2
mol weight530.438
InChIKeyVRCBYTZZZFFKEN-RBZNUJCTSA-L
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
SMILESCOC1=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 Image of MNXM1369210
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
IdentifierDescription

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