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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name pelargonidin 3-O-β-D-glucoside betaine
ChEBI ID CHEBI:144778
ChEBI ASCII Name pelargonidin 3-O-beta-D-glucoside betaine
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C21H20O10
Net Charge 0
Average Mass 432.381
Monoisotopic Mass 432.10565
InChI InChI=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
InChIKey ABVCUBUIXWJYSE-GQUPQBGVSA-N
SMILES C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=4C=CC(O)=CC4)O
ChEBI Ontology
Outgoing 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 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
Synonym Source
pelargonidin 3-O-β-D-glucoside UniProt
Last Modified
24 October 2019