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CHEBI:144776 - delphinidin 3-O-β-D-glucoside betaine

ChEBI IDCHEBI:144776
ChEBI Namedelphinidin 3-O-β-D-glucoside betaine
Stars
ASCII Namedelphinidin 3-O-beta-D-glucoside betaine
DefinitionAn oxonium betaine obtained by deprotonation of the 5 position of delfinidin 3-O-β-D-glucoside. It is the major microspecies at pH 7.3.
Last Modified28 February 2024
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC21H20O12
Net Charge0
Average Mass464.379
Monoisotopic Mass464.09548
SMILES[O-]c1cc(O)cc2[o+]c(-c3cc(O)c(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12
InChIInChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/t15-,17-,18+,19-,21-/m1/s1
InChIKeyXENHPQQLDPAYIJ-PEVLUNPASA-N
ChEBI Ontology
Outgoing Relation(s)
delphinidin 3-O-β-D-glucoside betaine (CHEBI:144776) is a oxonium betaine (CHEBI:51978)
delphinidin 3-O-β-D-glucoside betaine (CHEBI:144776) is conjugate base of delphinidin 3-O-β-D-glucoside (CHEBI:31463)
Incoming Relation(s)
delphinidin 3-O-β-D-glucoside (CHEBI:31463) is conjugate acid of delphinidin 3-O-β-D-glucoside betaine (CHEBI:144776)
IUPAC Name 
3-(β-D-glucopyranosyloxy)-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-5-olate
UniProt Name  Source
delphinidin 3-O-β-D-glucosideUniProt