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Quercetin 3-(3'',6''-di-p-coumarylglucoside)

MNXM114721 is deprecated and here replaced by MNXM1364838
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1364838 Image of MNXM1364838
referencechebi:192388
formulaC39H32O16
global charge0
mol weight756.669
InChIKeyRMWPNUYFHAPTBJ-DHFJGMHJSA-N
InChIInChI=1S/C39H32O16/c40-22-8-1-19(2-9-22)5-13-30(46)51-18-29-33(48)37(54-31(47)14-6-20-3-10-23(41)11-4-20)35(50)39(53-29)55-38-34(49)32-27(45)16-24(42)17-28(32)52-36(38)21-7-12-25(43)26(44)15-21/h1-17,29,33,35,37,39-45,48,50H,18H2/b13-5+,14-6+/t29-,33-,35?,37?,39+/m1/s1
SMILESO=C(/C=C/C1=CC=C(O)C=C1)OC[C@H]1O[C@@H](OC2=C(C3=CC(O)=C(O)C=C3)OC3=C(C2=O)C(O)=CC(O)=C3)C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C39H32O16/c40-22-8-1-19(2-9-22)5-13-30(46)51-18-29-33(48)37(54-31(47)14-6-20-3-10-23(41)11-4-20)35(50)39(53-29)55-38-34(49)32-27(45)16-24(42)17-28(32)52-36(38)21-7-12-25(43)26(44)15-21/h1-17,29,33,35,37,39-45,48,50H,18H2/b13-5+,14-6+/t29-,33-,35?,37?,39+/m1/s1 Image of MNXM1364838
SMILES (mnx)[CH:1]1=[CH:8][C:22]([OH:40])=[CH:9][CH:2]=[C:19]1/[CH:5]=[CH:13]/[C:30](=[O:46])[O:51][CH2:18][C@@H:29]1[C@@H:33]([OH:48])[CH:37]([O:54][C:31](/[CH:14]=[CH:6]/[C:20]2=[CH:4][CH:11]=[C:23]([OH:41])[CH:10]=[CH:3]2)=[O:47])[CH:35]([OH:50])[C@H:39]([O:55][C:38]2=[C:36]([C:21]3=[CH:15][C:26]([OH:44])=[C:25]([OH:43])[CH:12]=[CH:7]3)[O:52][C:28]3=[CH:17][C:24]([OH:42])=[CH:16][C:27]([OH:45])=[C:32]3[C:34]2=[O:49])[O:53]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:192388
chebi:192388
RMWPNUYFHAPTBJ-DHFJGMHJSA-N 		Quercetin 3-(3'',6''-di-p-coumarylglucoside)
[(2R,3R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
hmdb:HMDB0037373
RMWPNUYFHAPTBJ-ACFHMISVSA-N 		Quercetin 3-(3'',6''-di-p-coumarylglucoside)
(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoic acid
(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

hmdb:HMDB37373 		secondary/obsolete/fantasy identifier