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Delphinidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)

MNXM11326 is deprecated and here replaced by MNXM1364656
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1364656 Image of MNXM1364656
referencechebi:80468
formulaC36H37O19
global charge1
mol weight773.673
InChIKeyQBLJGCXJENARAY-QHVGLBQHSA-O
InChIInChI=1S/C36H36O19/c37-12-24-28(44)30(46)32(48)36(54-24)53-23-11-18-21(51-34(23)15-7-19(40)27(43)20(41)8-15)9-17(39)10-22(18)52-35-33(49)31(47)29(45)25(55-35)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h1-11,24-25,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1
SMILESO=C(/C=C/C1=CC=C(O)C=C1)OC[C@H]1O[C@@H](OC2=C3C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(O)=C(O)C(O)=C4)=[O+]C3=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C36H36O19/c37-12-24-28(44)30(46)32(48)36(54-24)53-23-11-18-21(51-34(23)15-7-19(40)27(43)20(41)8-15)9-17(39)10-22(18)52-35-33(49)31(47)29(45)25(55-35)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h1-11,24-25,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 Image of MNXM1364656
SMILES (mnx)[CH:1]1=[CH:4][C:16]([OH:38])=[CH:5][CH:2]=[C:14]1[CH:3]=[CH:6][C:26](=[O:42])[O:50][CH2:13][C@@H:25]1[C@@H:29]([OH:45])[C@H:31]([OH:47])[C@@H:33]([OH:49])[C@H:35]([O:52][C:22]2=[CH:10][C:17]([OH:39])=[CH:9][C:21]3=[C:18]2[CH:11]=[C:23]([O:53][C@H:36]2[C@H:32]([OH:48])[C@@H:30]([OH:46])[C@H:28]([OH:44])[C@@H:24]([CH2:12][OH:37])[O:54]2)[C:34]([C:15]2=[CH:7][C:19]([OH:40])=[C:27]([O-:43])[C:20]([OH:41])=[CH:8]2)=[O+:51]3)[O:55]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:80468
chebi:80468
kegg.compound:C16351
keggC:C16351
vmhM:M00081
vmhmetabolite:M00081
QBLJGCXJENARAY-QHVGLBQHSA-O 		Delphinidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)

lipidmaps:LMPK12010345
lipidmapsM:LMPK12010345
QBLJGCXJENARAY-QHVGLBQHSA-O 		Delphinidin 3-glucoside-5-(6-(E)-p-coumaroylglucoside)
3,5,7,3',4',5'-Hexahydroxyflavylium 3-glucoside-5-(6-(E)-p-coumaroylglucoside)

keggC:M_C16351
vmhM:M_M00081 		secondary/obsolete/fantasy identifier