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CHEBI:144780 - peonidin 3-O-β-D-glucoside betaine

ChEBI IDCHEBI:144780
ChEBI Namepeonidin 3-O-β-D-glucoside betaine
Stars
ASCII Namepeonidin 3-O-beta-D-glucoside betaine
DefinitionAn oxonium betaine obtained by deprotonation of the 5 position of peonidin 3-O-β-D-glucoside. It is the major microspecies at pH 7.3.
Last Modified28 February 2024
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC22H22O11
Net Charge0
Average Mass462.407
Monoisotopic Mass462.11621
SMILESCOc1cc(-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/t17-,18-,19+,20-,22-/m1/s1
InChIKeyZZWPMFROUHHAKY-OUUKCGNVSA-N
ChEBI Ontology
Outgoing Relation(s)
peonidin 3-O-β-D-glucoside betaine (CHEBI:144780) is a oxonium betaine (CHEBI:51978)
peonidin 3-O-β-D-glucoside betaine (CHEBI:144780) is conjugate base of peonidin 3-O-β-D-glucoside (CHEBI:74793)
Incoming Relation(s)
peonidin 3-O-β-D-glucoside (CHEBI:74793) is conjugate acid of peonidin 3-O-β-D-glucoside betaine (CHEBI:144780)
IUPAC Name 
3-(β-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium-5-olate
UniProt Name  Source
peonidin 3-O-β-D-glucosideUniProt