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CHEBI:144778 - pelargonidin 3-O-β-D-glucoside betaine

ChEBI IDCHEBI:144778
ChEBI Namepelargonidin 3-O-β-D-glucoside betaine
Stars
ASCII Namepelargonidin 3-O-beta-D-glucoside betaine
DefinitionAn organic betaine obtained by deprotonation of the hydroxy group at the 5 position of pelargonidin 3-O-β-D-glucoside. It is the major microspecies at pH 7.3.
Last Modified28 February 2024
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC21H20O10
Net Charge0
Average Mass432.381
Monoisotopic Mass432.10565
SMILES[O-]c1cc(O)cc2[o+]c(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12
InChIInChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/t16-,17-,18+,19-,21-/m1/s1
InChIKeyABVCUBUIXWJYSE-GQUPQBGVSA-N
ChEBI Ontology
Outgoing Relation(s)
pelargonidin 3-O-β-D-glucoside betaine (CHEBI:144778) is a oxonium betaine (CHEBI:51978)
pelargonidin 3-O-β-D-glucoside betaine (CHEBI:144778) is conjugate base of pelargonidin 3-O-β-D-glucoside (CHEBI:31967)
Incoming Relation(s)
pelargonidin 3-O-β-D-glucoside (CHEBI:31967) is conjugate acid of pelargonidin 3-O-β-D-glucoside betaine (CHEBI:144778)
IUPAC Name 
3-(β-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-olate
UniProt Name  Source
pelargonidin 3-O-β-D-glucosideUniProt