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

ChEBI IDCHEBI:31985
ChEBI Namepetunidin 3-O-β-D-glucoside
Stars
ASCII Namepetunidin 3-O-beta-D-glucoside
DefinitionAn anthocyanin cation that is petunidin substituted at position 3 by a β-D-glucosyl residue
Last Modified8 January 2016
DownloadsMolfile
FormulaC22H23O12
Net Charge+1
Average Mass479.414
Monoisotopic Mass479.11840
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)/p+1/t16-,18-,19+,20-,22-/m1/s1
InChIKeyCCQDWIRWKWIUKK-QKYBYQKWSA-O
Wikipedia
Roles Classification
Chemical Role:
antioxidant  A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides.
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
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 anthocyanin cation (CHEBI:35218)
petunidin 3-O-β-D-glucoside (CHEBI:31985) is a aromatic ether (CHEBI:35618)
petunidin 3-O-β-D-glucoside (CHEBI:31985) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenium-3-yl β-D-glucopyranoside
Synonyms  Source
Petunidin 3-glucosideKEGG COMPOUND
Petunidin 3-O-β-D-glucopyranosideHMDB
Manual XrefsDatabases
C12139KEGG COMPOUND
Petunidin-3-O-glucosideWikipedia
HMDB0038097HMDB
LMPK12010349LIPID MAPS
C00006722KNApSAcK
Registry NumbersSources
Reaxys:1613022Reaxys
CAS:6988-81-4KEGG COMPOUND