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Cyanidin 3-(6''-p-coumarylsambubioside)

MNXM29449 is deprecated and here replaced by MNXM1368978
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1368978 Image of MNXM1368978
referencechebi:183044
formulaC35H35O17
global charge1
mol weight727.648
InChIKeyKMIJRKZNTFVLAI-XSXUGFHCSA-O
InChIInChI=1S/C35H34O17/c36-17-5-1-15(2-6-17)3-8-27(42)47-14-26-29(44)30(45)33(52-34-31(46)28(43)23(41)13-48-34)35(51-26)50-25-12-19-21(39)10-18(37)11-24(19)49-32(25)16-4-7-20(38)22(40)9-16/h1-12,23,26,28-31,33-35,41,43-46H,13-14H2,(H4-,36,37,38,39,40,42)/p+1/t23-,26?,28?,29-,30?,31-,33?,34+,35-/m1/s1
SMILESO=C(/C=C/C1=CC=C(O)C=C1)OCC1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)C(O[C@@H]2OC[C@@H](O)C(O)[C@H]2O)C(O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C35H34O17/c36-17-5-1-15(2-6-17)3-8-27(42)47-14-26-29(44)30(45)33(52-34-31(46)28(43)23(41)13-48-34)35(51-26)50-25-12-19-21(39)10-18(37)11-24(19)49-32(25)16-4-7-20(38)22(40)9-16/h1-12,23,26,28-31,33-35,41,43-46H,13-14H2,(H4-,36,37,38,39,40,42)/b8-3?/t23-,26?,28?,29-,30?,31-,33?,34+,35-/m1/s1 Image of MNXM1368978
SMILES (mnx)[CH:1]1=[CH:5][C:17]([OH:36])=[CH:6][CH:2]=[C:15]1[CH:3]=[CH:8][C:27]([O-:42])=[O+:47][CH2:14][CH:26]1[C@@H:29]([OH:44])[CH:30]([OH:45])[CH:33]([O:52][C@H:34]2[C@H:31]([OH:46])[CH:28]([OH:43])[C@H:23]([OH:41])[CH2:13][O:48]2)[C@H:35]([O:50][C:25]2=[C:32]([C:16]3=[CH:9][C:22]([OH:40])=[C:20]([OH:38])[CH:7]=[CH:4]3)[O:49][C:24]3=[CH:11][C:18]([OH:37])=[CH:10][C:21](=[O:39])[C:19]3=[CH:12]2)[O:51]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:183044
chebi:183044
KMIJRKZNTFVLAI-XSXUGFHCSA-O 		Cyanidin 3-(6''-p-coumarylsambubioside)
[(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
hmdb:HMDB0041261
KMIJRKZNTFVLAI-UHFFFAOYSA-O 		Cyanidin 3-(6''-p-coumarylsambubioside)
3,3',4',5,7-Pentahydroxyflavylium(1+)
3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda⁴-chromen-1-ylium
Cyanidin 3-O-[b-D-xylopyranosyl-(1->2)-(4-hydroxy-e-cinnamoyl)-(->6)-b-D-glucopyranoside]

hmdb:HMDB41261 		secondary/obsolete/fantasy identifier