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Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside)

MNXM28664 is deprecated and here replaced by MNXM1368950
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1368950 Image of MNXM1368950
referencechebi:80433
formulaC30H27O13
global charge1
mol weight595.533
InChIKeyOUWGZZOPFVOIFO-SHPGVJHPSA-O
InChIInChI=1S/C30H26O13/c31-16-5-3-15(4-6-16)29-23(12-18-20(34)10-17(32)11-22(18)41-29)42-30-28(39)27(38)26(37)24(43-30)13-40-25(36)8-2-14-1-7-19(33)21(35)9-14/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1/t24-,26-,27+,28-,30-/m1/s1
SMILESO=C(/C=C/C1=CC=C(O)C(O)=C1)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C30H26O13/c31-16-5-3-15(4-6-16)29-23(12-18-20(34)10-17(32)11-22(18)41-29)42-30-28(39)27(38)26(37)24(43-30)13-40-25(36)8-2-14-1-7-19(33)21(35)9-14/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/b8-2?/t24-,26-,27+,28-,30-/m1/s1 Image of MNXM1368950
SMILES (mnx)[CH:1]1=[CH:7][C:19]([OH:33])=[C:21]([OH:35])[CH:9]=[C:14]1[CH:2]=[CH:8][C:25]([O-:36])=[O+:40][CH2:13][C@@H:24]1[C@@H:26]([OH:37])[C@H:27]([OH:38])[C@@H:28]([OH:39])[C@H:30]([O:42][C:23]2=[CH:12][C:18]3=[C:20]([OH:34])[CH:10]=[C:17]([OH:32])[CH:11]=[C:22]3[O:41][C:29]2=[C:15]2[CH:3]=[CH:5][C:16](=[O:31])[CH:6]=[CH:4]2)[O:43]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

CHEBI:80433
chebi:80433
kegg.compound:C16297
keggC:C16297
OUWGZZOPFVOIFO-SHPGVJHPSA-O 		Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside)

lipidmaps:LMPK12010032
lipidmapsM:LMPK12010032
OUWGZZOPFVOIFO-SHPGVJHPSA-O 		Pelargonidin 3-(6''-caffeylglucoside)
3,5,7,4'-Tetrahydroxyflavylium 3-(6"-caffeylglucoside)

metacyc.compound:CPD-7383
metacycM:CPD-7383
OUWGZZOPFVOIFO-SHPGVJHPSA-M 		pelargonidin 3-O-beta-D-caffeoylglucoside

keggC:M_C16297 		secondary/obsolete/fantasy identifier