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Quercetin 3-(3-p-coumaroylglucoside)

MNXM114722 is deprecated and here replaced by MNXM1364840
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1364840 Image of MNXM1364840
referencehmdb:HMDB0037365
formulaC30H26O14
global charge0
mol weight610.524
InChIKeyKKRGPGRSBFMOKP-FPYGCLRLSA-N
InChIInChI=1S/C30H26O14/c31-12-21-24(38)28(43-22(37)8-3-13-1-5-15(32)6-2-13)26(40)30(42-21)44-29-25(39)23-19(36)10-16(33)11-20(23)41-27(29)14-4-7-17(34)18(35)9-14/h1-11,21,24,26,28,30-36,38,40H,12H2/b8-3+
SMILESO=C(/C=C/C1=CC=C(O)C=C1)OC1C(O)C(CO)OC(OC2=C(C3=CC(O)=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C1O
MNX internals
InChI (mnx)InChI=1/C30H26O14/c31-12-21-24(38)28(43-22(37)8-3-13-1-5-15(32)6-2-13)26(40)30(42-21)44-29-25(39)23-19(36)10-16(33)11-20(23)41-27(29)14-4-7-17(34)18(35)9-14/h1-11,21,24,26,28,30-36,38,40H,12H2/b8-3+/t21?,24?,26?,28?,30? Image of MNXM1364840
SMILES (mnx)[CH:1]1=[CH:5][C:15]([OH:32])=[CH:6][CH:2]=[C:13]1/[CH:3]=[CH:8]/[C:22](=[O:37])[O:43][CH:28]1[CH:24]([OH:38])[CH:21]([CH2:12][OH:31])[O:42][CH:30]([O:44][C:29]2=[C:27]([C:14]3=[CH:9][C:18]([OH:35])=[C:17]([OH:34])[CH:7]=[CH:4]3)[O:41][C:20]3=[CH:11][C:16]([OH:33])=[CH:10][C:19]([OH:36])=[C:23]3[C:25]2=[O:39])[CH:26]1[OH:40]
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
hmdb:HMDB0037365
KKRGPGRSBFMOKP-FPYGCLRLSA-N 		Quercetin 3-(3-p-coumaroylglucoside)
2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid
2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

hmdb:HMDB37365 		secondary/obsolete/fantasy identifier