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CHEBI:75697 - peonidin 3-O-(6-O-acetyl-β-D-glucoside)

ChEBI IDCHEBI:75697
ChEBI Namepeonidin 3-O-(6-O-acetyl-β-D-glucoside)
Stars
ASCII Namepeonidin 3-O-(6-O-acetyl-beta-D-glucoside)
DefinitionAn anthocyanin cation that is peonidin substituted at position 3 by a 6-O-acetyl-β-D-glucosyl residue.
Last Modified25 November 2013
Submittermwilliams
DownloadsMolfile
FormulaC24H25O12
Net Charge+1
Average Mass505.452
Monoisotopic Mass505.13405
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1/t19-,20-,21+,22-,24-/m1/s1
InChIKeyMBSKDCPWFSMEFD-WKKMNAASSA-O
Roles Classification
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)
peonidin 3-O-(6-O-acetyl-β-D-glucoside) (CHEBI:75697) has functional parent peonidin (CHEBI:75314)
peonidin 3-O-(6-O-acetyl-β-D-glucoside) (CHEBI:75697) has role metabolite (CHEBI:25212)
peonidin 3-O-(6-O-acetyl-β-D-glucoside) (CHEBI:75697) is a anthocyanin cation (CHEBI:35218)
peonidin 3-O-(6-O-acetyl-β-D-glucoside) (CHEBI:75697) is a aromatic ether (CHEBI:35618)
peonidin 3-O-(6-O-acetyl-β-D-glucoside) (CHEBI:75697) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium-3-yl 6-O-acetyl-β-D-glucopyranoside
Synonym  Source
Peonidin 3-(6''-acetylglucoside)LIPID MAPS
Manual XrefsDatabases
LMPK12010242LIPID MAPS
Registry NumbersSources
Reaxys:9601865Reaxys