CHEBI:31985 - petunidin 3-O-β-D-glucoside

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ChEBI Name petunidin 3-O-β-D-glucoside
ChEBI ID CHEBI:31985
ChEBI ASCII Name petunidin 3-O-beta-D-glucoside
Definition An anthocyanin cation that is petunidin substituted at position 3 by a β-D-glucosyl residue
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C22H23O12
Net Charge +1
Average Mass 479.41080
Monoisotopic Mass 479.11840
InChI InChI=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)/p+1/t16-,18-,19+,20-,22-/m1/s1
InChIKey CCQDWIRWKWIUKK-QKYBYQKWSA-O
SMILES COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Roles Classification
Chemical Role(s): antioxidant
A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides.
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing petunidin 3-O-β-D-glucoside (CHEBI:31985) has functional parent petunidin (CHEBI:75318)
petunidin 3-O-β-D-glucoside (CHEBI:31985) has role antioxidant (CHEBI:22586)
petunidin 3-O-β-D-glucoside (CHEBI:31985) has role metabolite (CHEBI:25212)
petunidin 3-O-β-D-glucoside (CHEBI:31985) is a β-D-glucoside (CHEBI:22798)
petunidin 3-O-β-D-glucoside (CHEBI:31985) is a anthocyanin cation (CHEBI:35218)
petunidin 3-O-β-D-glucoside (CHEBI:31985) is a aromatic ether (CHEBI:35618)
IUPAC Name
2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenium-3-yl β-D-glucopyranoside
Synonyms Sources
Petunidin 3-glucoside KEGG COMPOUND
Petunidin 3-O-β-D-glucopyranoside HMDB
Manual Xrefs Databases
C00006722 KNApSAcK
C12139 KEGG COMPOUND
HMDB0038097 HMDB
LMPK12010349 LIPID MAPS
Petunidin-3-O-glucoside Wikipedia
View more database links
Registry Numbers Types Sources
1613022 Reaxys Registry Number Reaxys
6988-81-4 CAS Registry Number KEGG COMPOUND
Last Modified
08 January 2016