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

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ChEBI Name peonidin 3-O-(6-O-acetyl-β-D-glucoside)
ChEBI ID CHEBI:75697
ChEBI ASCII Name peonidin 3-O-(6-O-acetyl-beta-D-glucoside)
Definition An anthocyanin cation that is peonidin substituted at position 3 by a 6-O-acetyl-β-D-glucosyl residue.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C24H25O12
Net Charge +1
Average Mass 505.44810
Monoisotopic Mass 505.13405
InChI InChI=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
InChIKey MBSKDCPWFSMEFD-WKKMNAASSA-O
SMILES COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
Roles Classification
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 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 β-D-glucoside (CHEBI:22798)
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)
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 Xref Database
LMPK12010242 LIPID MAPS
View more database links
Registry Number Type Source
9601865 Reaxys Registry Number Reaxys
Last Modified
25 November 2013