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Biochanin A 7-(6-methylmalonylglucoside)

PropertiesImage
MNX_IDMNXM119794 Image of MNXM119794
referencechebi:192152
formulaC26H26O13
global charge0
mol weight546.481
InChIKeyQYBKKYHYZHUTOL-UHFFFAOYSA-N
InChIInChI=1S/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-17-8-14(7-16(27)21(17)22(15)30)38-26-25(33)24(32)23(31)18(39-26)11-37-20(29)9-19(28)35-2/h3-8,10,18,23-27,31-33H,9,11H2,1-2H3
SMILESCOC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-17-8-14(7-16(27)21(17)22(15)30)38-26-25(33)24(32)23(31)18(39-26)11-37-20(29)9-19(28)35-2/h3-8,10,18,23-27,31-33H,9,11H2,1-2H3/t18?,23?,24?,25?,26? Image of MNXM119794
SMILES (mnx)[CH3:1][O:34][C:13]1=[CH:6][CH:4]=[C:12]([C:15]2=[CH:10][O:36][C:17]3=[CH:8][C:14]([O:38][CH:26]4[CH:25]([OH:33])[CH:24]([OH:32])[CH:23]([OH:31])[CH:18]([CH2:11][O:37][C:20]([CH2:9][C:19](=[O:28])[O:35][CH3:2])=[O:29])[O:39]4)=[CH:7][C:16]([OH:27])=[C:21]3[C:22]2=[O:30])[CH:3]=[CH:5]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:192152
chebi:192152
QYBKKYHYZHUTOL-UHFFFAOYSA-N 		Biochanin A 7-(6-methylmalonylglucoside)
1-O-methyl 3-O-[[3,4,5-trihydroxy-6-[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate
hmdb:HMDB0030641
QYBKKYHYZHUTOL-UHFFFAOYSA-N 		Biochanin A 7-(6-methylmalonylglucoside)
1-Methyl 3-(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl propanedioic acid
1-methyl 3-(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl propanedioate
1-methyl 3-(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl propanedioate

hmdb:HMDB30641 		secondary/obsolete/fantasy identifier