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CHEBI:144782 - malvidin 3-O-β-D-glucoside betaine

ChEBI IDCHEBI:144782
ChEBI Namemalvidin 3-O-β-D-glucoside betaine
Stars
ASCII Namemalvidin 3-O-beta-D-glucoside betaine
DefinitionAn oxonium betaine obtained by deprotonation of the hydroxy group at the 5 position of malvidin 3-O-β-D-glucoside. It is the major microspecies at pH 7.3.
Last Modified28 February 2024
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC23H24O12
Net Charge0
Average Mass492.433
Monoisotopic Mass492.12678
SMILESCOc1cc(-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
InChIInChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/t17-,19-,20+,21-,23-/m1/s1
InChIKeyPXUQTDZNOHRWLI-OXUVVOBNSA-N
ChEBI Ontology
Outgoing Relation(s)
malvidin 3-O-β-D-glucoside betaine (CHEBI:144782) is a oxonium betaine (CHEBI:51978)
malvidin 3-O-β-D-glucoside betaine (CHEBI:144782) is conjugate base of malvidin 3-O-β-D-glucoside (CHEBI:31799)
Incoming Relation(s)
malvidin 3-O-β-D-glucoside (CHEBI:31799) is conjugate acid of malvidin 3-O-β-D-glucoside betaine (CHEBI:144782)
IUPAC Name 
3-(β-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium-5-olate
UniProt Name  Source
malvidin 3-O-β-D-glucosideUniProt
Manual XrefsDatabases
CPD-15196MetaCyc