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Bichanin A 7-O-glucoside-6''-malonate

PropertiesImage
MNX_IDMNXM1369209 Image of MNXM1369209
referencechebi:184751
formulaC25H24O13
global charge0
mol weight532.454
InChIKeyVRCBYTZZZFFKEN-NXYYJASPSA-N
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)/t17?,22-,23+,24?,25-/m1/s1
SMILESCOC1=CC=C(C2=COC3=CC(O[C@@H]4OC(COC(=O)CC(=O)O)[C@@H](O)[C@H](O)C4O)=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 MNXM1369209
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[CH:24]([OH:33])[C@@H:23]([OH:32])[C@H:22]([OH:31])[CH: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)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:184751
chebi:184751
VRCBYTZZZFFKEN-NXYYJASPSA-N 		Bichanin A 7-O-glucoside-6''-malonate
3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
hmdb:HMDB0030640
VRCBYTZZZFFKEN-UHFFFAOYSA-N 		Biochanin A 7-(6-malonylglucoside)
3-oxo-3-[(3,4,5-Trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoate
3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid
3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid
Biochanin a 7-O-(6-O-malonyl-beta-D-glucoside)
Biochanin a 7-O-beta-D-glucoside 6''-O-malonate
Biochanin a 7-O-beta-D-glucoside-6''-O-malonate

CHEBI:190739
chebi:190739
VRCBYTZZZFFKEN-UHFFFAOYSA-N 		Biochanin A 7-(6-malonylglucoside)
3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid

hmdb:HMDB30640 		secondary/obsolete/fantasy identifier