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Pelargonidin 3-glucoside 5-caffeoylglucoside

PropertiesImage
MNX_IDMNXM1584343 Image of MNXM1584343
referenceseedM:cpd15087
formulaC36H36O18
global charge0
mol weight756.666
InChIKeyWOGDSNIGRZOUBN-VMTACQPXSA-N
InChIInChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-3-5-17(38)6-4-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-38,40-41,43-48H,13-14H2/b8-2+/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc(=O)cc3oc(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2-3)[C@H](O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-3-5-17(38)6-4-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-38,40-41,43-48H,13-14H2/b8-2+/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 Image of MNXM1584343
SMILES (mnx)[cH:1]1[cH:7][c:20]([OH:40])[c:21]([OH:41])[cH:9][c:15]1/[CH:2]=[CH:8]/[C:27](=[O:42])[O:49][CH2:14][C@@H:26]1[C@@H:29]([OH:44])[C@H:31]([OH:46])[C@@H:33]([OH:48])[C@H:35]([O:51][c:23]2[cH:11][c:18](=[O:39])[cH:10][c:22]3[o:50][c:34](-[c:16]4[cH:3][cH:5][c:17]([OH:38])[cH:6][cH:4]4)[c:24]([O:52][C@H:36]4[C@H:32]([OH:47])[C@@H:30]([OH:45])[C@H:28]([OH:43])[C@@H:25]([CH2:13][OH:37])[O:53]4)[cH:12][c:19]2-3)[O:54]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

seed.compound:cpd15087
seedM:cpd15087
vmhM:pgdn3gcg
vmhM:pgdn3gcg
vmhmetabolite:pgdn3gcg
vmhmetabolite:pgdn3gcg
WOGDSNIGRZOUBN-VMTACQPXSA-N 		Pelargonidin 3-glucoside 5-caffeoylglucoside

seed.compound:cpd24735
seedM:cpd24735
WOGDSNIGRZOUBN-VMTACQPXSA-N 		pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside

seedM:M_cpd15087
seedM:M_cpd24735
vmhM:M_pgdn3gcg 		secondary/obsolete/fantasy identifier