Search MNXref
 Feedback

pelargonidin 3-O-(6-O-[(E)-caffeoyl]-beta-D-glucoside) 5-O-beta-D-glucoside

MNXM2271 is deprecated and here replaced by MNXM1371428
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1371428 Image of MNXM1371428
referencechebi:58640
formulaC36H36O18
global charge0
mol weight756.666
InChIKeyMLLMLJXCGLXOIJ-AQAMAIGXSA-N
InChIInChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1
SMILESO=C(/C=C/C1=CC(O)=C(O)C=C1)OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)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/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/b8-2?/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 Image of MNXM1371428
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:36]([O:52][C:24]2=[CH:12][C:19]3=[C:22]([CH:10]=[C:18]([OH:39])[CH:11]=[C:23]3[O:51][C@H:35]3[C@H:32]([OH:47])[C@@H:30]([OH:45])[C@H:28]([OH:43])[C@@H:25]([CH2:13][OH:37])[O:53]3)[O:50][C:34]2=[C:16]2[CH:3]=[CH:5][C:17](=[O:38])[CH:6]=[CH:4]2)[O:54]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58640
chebi:58640
MLLMLJXCGLXOIJ-AQAMAIGXSA-N 		pelargonidin 3-O-(6-O-[(E)-caffeoyl]-beta-D-glucoside) 5-O-beta-D-glucoside
3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-5-(beta-D-glucopyranosyloxy)-2-(4-hydroxyphenyl)chromenium-7-olate
pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine

lipidmaps:LMPK12010042
lipidmapsM:LMPK12010042
MLLMLJXCGLXOIJ-AQAMAIGXSA-O 		Bisdemalonylsalvianin
3,5,7,4'-Tetrahydroxyflavylium 3-(6"-p-caffeylglucoside)-5-glucoside

kegg.compound:C12640
keggC:C12640
MLLMLJXCGLXOIJ-AQAMAIGXSA-O 		Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside
Bisdemalonylsalvianin

metacyc.compound:CPD-7140
metacycM:CPD-7140
MLLMLJXCGLXOIJ-AQAMAIGXSA-N 		bisdemalonylsalvianin
pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D glucoside

CHEBI:31966
chebi:31966
MLLMLJXCGLXOIJ-AQAMAIGXSA-O 		pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside
3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl beta-D-glucopyranoside
Bisdemalonylsalvianin
Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside
pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside

keggC:M_C12640 		secondary/obsolete/fantasy identifier