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Quercetin 3-(6''-ferulylglucoside)

PropertiesImage
MNX_IDMNXM681012 Image of MNXM681012
referencechebi:192447
formulaC31H28O15
global charge0
mol weight640.55
InChIKeyPSBFVXDMNYDZMV-SMTCTBLTSA-N
InChIInChI=1S/C31H28O15/c1-42-20-8-13(2-5-17(20)34)3-7-23(37)43-12-22-25(38)27(40)28(41)31(45-22)46-30-26(39)24-19(36)10-15(32)11-21(24)44-29(30)14-4-6-16(33)18(35)9-14/h2-11,22,25,27-28,31-36,38,40-41H,12H2,1H3/b7-3+/t22-,25-,27+,28-,31+/m1/s1
SMILESCOC1=C(O)C=CC(/C=C/C(=O)OC[C@H]2O[C@@H](OC3=C(C4=CC(O)=C(O)C=C4)OC4=C(C3=O)C(O)=CC(O)=C4)[C@H](O)[C@@H](O)[C@@H]2O)=C1
MNX internals
InChI (mnx)InChI=1/C31H28O15/c1-42-20-8-13(2-5-17(20)34)3-7-23(37)43-12-22-25(38)27(40)28(41)31(45-22)46-30-26(39)24-19(36)10-15(32)11-21(24)44-29(30)14-4-6-16(33)18(35)9-14/h2-11,22,25,27-28,31-36,38,40-41H,12H2,1H3/b7-3+/t22-,25-,27+,28-,31+/m1/s1 Image of MNXM681012
SMILES (mnx)[CH3:1][O:42][C:20]1=[C:17]([OH:34])[CH:5]=[CH:2][C:13](/[CH:3]=[CH:7]/[C:23](=[O:37])[O:43][CH2:12][C@@H:22]2[C@@H:25]([OH:38])[C@H:27]([OH:40])[C@@H:28]([OH:41])[C@H:31]([O:46][C:30]3=[C:29]([C:14]4=[CH:9][C:18]([OH:35])=[C:16]([OH:33])[CH:6]=[CH:4]4)[O:44][C:21]4=[CH:11][C:15]([OH:32])=[CH:10][C:19]([OH:36])=[C:24]4[C:26]3=[O:39])[O:45]2)=[CH:8]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:192447
chebi:192447
PSBFVXDMNYDZMV-SMTCTBLTSA-N 		Quercetin 3-(6''-ferulylglucoside)
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

lipidmaps:LMPK12112145
lipidmapsM:LMPK12112145
PSBFVXDMNYDZMV-SMTCTBLTSA-N 		Quercetin 3-(6''-ferulylglucoside)

metacyc.compound:CPD-14979
metacycM:CPD-14979
seed.compound:cpd34108
seedM:cpd34108
PSBFVXDMNYDZMV-SMTCTBLTSA-M
PSBFVXDMNYDZMV-SMTCTBLTSA-N 		quercetin 3-O-(6"-O-feruloyl)-glucoside

seedM:M_cpd34108 		secondary/obsolete/fantasy identifier