EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:193103 - petunidin 3-O-beta-D-glucoside betaine

Default Structure
ChEBI IDCHEBI:193103
ChEBI Namepetunidin 3-O-beta-D-glucoside betaine
Stars
DefinitionMajor microspecies at pH 7.3.
SubmitterAnne Morgat
DownloadsMolfile
FormulaC22H22O12
Net Charge0
Average Mass478.406
Monoisotopic Mass478.11113
SMILESCOc1cc(-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O
InChIInChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/t16-,18-,19+,20-,22-/m1/s1
InChIKeyCCQDWIRWKWIUKK-QKYBYQKWSA-N
ChEBI Ontology
Outgoing Relation(s)
petunidin 3-O-beta-D-glucoside betaine (CHEBI:193103) is a anthocyanidin 3-O-β-D-glucoside (CHEBI:16307)
petunidin 3-O-beta-D-glucoside betaine (CHEBI:193103) is a oxonium betaine (CHEBI:51978)
UniProt Name  Source
petunidin 3-O-beta-D-glucosideUniProt
Citations