Search MNXref
 Feedback

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

MNXM8994 is deprecated and here replaced by MNXM1372533
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1372533 Image of MNXM1372533
referencechebi:80466
formulaC36H37O17
global charge1
mol weight741.675
InChIKeyGBDTYZCMNRLPES-AQAMAIGXSA-O
InChIInChI=1S/C36H36O17/c37-14-25-28(42)30(44)32(46)36(52-25)51-24-13-21-22(49-34(24)17-4-8-19(39)9-5-17)11-20(40)12-23(21)50-35-33(47)31(45)29(43)26(53-35)15-48-27(41)10-3-16-1-6-18(38)7-2-16/h1-13,25-26,28-33,35-37,42-47H,14-15H2,(H2-,38,39,40,41)/p+1/t25-,26-,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=C(O)C=C4)=[O+]C3=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C36H36O17/c37-14-25-28(42)30(44)32(46)36(52-25)51-24-13-21-22(49-34(24)17-4-8-19(39)9-5-17)11-20(40)12-23(21)50-35-33(47)31(45)29(43)26(53-35)15-48-27(41)10-3-16-1-6-18(38)7-2-16/h1-13,25-26,28-33,35-37,42-47H,14-15H2,(H2-,38,39,40,41)/b10-3?/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 Image of MNXM1372533
SMILES (mnx)[CH:1]1=[CH:6][C:18]([OH:38])=[CH:7][CH:2]=[C:16]1[CH:3]=[CH:10][C:27]([O-:41])=[O+:48][CH2:15][C@@H:26]1[C@@H:29]([OH:43])[C@H:31]([OH:45])[C@@H:33]([OH:47])[C@H:35]([O:50][C:23]2=[CH:12][C:20]([OH:40])=[CH:11][C:22]3=[C:21]2[CH:13]=[C:24]([O:51][C@H:36]2[C@H:32]([OH:46])[C@@H:30]([OH:44])[C@H:28]([OH:42])[C@@H:25]([CH2:14][OH:37])[O:52]2)[C:34](=[C:17]2[CH:4]=[CH:8][C:19](=[O:39])[CH:9]=[CH:5]2)[O:49]3)[O:53]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:80466
chebi:80466
kegg.compound:C16349
keggC:C16349
vmhM:M00079
vmhmetabolite:M00079
GBDTYZCMNRLPES-AQAMAIGXSA-O 		Pelargonidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)

metacyc.compound:CPD-7151
metacycM:CPD-7151
GBDTYZCMNRLPES-AQAMAIGXSA-N 		pelargonidin-3,5-diglucoside-5-O-4-coumaroylglucoside
pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside

keggC:M_C16349
vmhM:M_M00079 		secondary/obsolete/fantasy identifier