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CHEBI:58640 - pelargonidin 3-O-(6-O-caffeoyl-β-D-glucoside) 5-O-β-D-glucoside betaine

ChEBI IDCHEBI:58640
ChEBI Namepelargonidin 3-O-(6-O-caffeoyl-β-D-glucoside) 5-O-β-D-glucoside betaine
Stars
ASCII Namepelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine
DefinitionConjugate base of pelargonidin 3-O-(6-O-caffeoyl-β-D-glucoside) 5-O-β-D-glucoside.
Last Modified9 August 2019
DownloadsMolfile
FormulaC36H36O18
Net Charge0
Average Mass756.666
Monoisotopic Mass756.19016
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
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
InChIKeyMLLMLJXCGLXOIJ-AQAMAIGXSA-N
ChEBI Ontology
Outgoing Relation(s)
pelargonidin 3-O-(6-O-caffeoyl-β-D-glucoside) 5-O-β-D-glucoside betaine (CHEBI:58640) is a oxonium betaine (CHEBI:51978)
pelargonidin 3-O-(6-O-caffeoyl-β-D-glucoside) 5-O-β-D-glucoside betaine (CHEBI:58640) is conjugate base of pelargonidin 3-O-(6-O-caffeoyl-β-D-glucoside) 5-O-β-D-glucoside (CHEBI:31966)
Incoming Relation(s)
pelargonidin 3-O-(6-O-caffeoyl-β-D-glucoside) 5-O-β-D-glucoside (CHEBI:31966) is conjugate acid of pelargonidin 3-O-(6-O-caffeoyl-β-D-glucoside) 5-O-β-D-glucoside betaine (CHEBI:58640)
IUPAC Name 
3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-β-D-glucopyranosyl}oxy)-5-(β-D-glucopyranosyloxy)-2-(4-hydroxyphenyl)chromenium-7-olate
UniProt Name  Source
pelargonidin 3-O-(6-O-[(E)-caffeoyl]-β-D-glucoside) 5-O-β-D-glucosideUniProt