CHEBI:75709 - petunidin 3-O-(6-O-(E)-4-coumaroyl-β-D-glucoside)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name petunidin 3-O-(6-O-(E)-4-coumaroyl-β-D-glucoside)
ChEBI ID CHEBI:75709
ChEBI ASCII Name petunidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside)
Definition An anthocyanin cation that is petunidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-β-D-glucosyl residue
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C31H29O14
Net Charge +1
Average Mass 625.55360
Monoisotopic Mass 625.15518
InChI InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27-,28+,29-,31-/m1/s1
InChIKey KTFQEFWNLAUGAX-VEZAKBLNSA-O
SMILES COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[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 petunidin 3-O-(6-O-(E)-4-coumaroyl-β-D-glucoside) (CHEBI:75709) has functional parent trans-4-coumaric acid (CHEBI:32374)
petunidin 3-O-(6-O-(E)-4-coumaroyl-β-D-glucoside) (CHEBI:75709) has functional parent petunidin (CHEBI:75318)
petunidin 3-O-(6-O-(E)-4-coumaroyl-β-D-glucoside) (CHEBI:75709) has role metabolite (CHEBI:25212)
petunidin 3-O-(6-O-(E)-4-coumaroyl-β-D-glucoside) (CHEBI:75709) is a β-D-glucoside (CHEBI:22798)
petunidin 3-O-(6-O-(E)-4-coumaroyl-β-D-glucoside) (CHEBI:75709) is a anthocyanin cation (CHEBI:35218)
petunidin 3-O-(6-O-(E)-4-coumaroyl-β-D-glucoside) (CHEBI:75709) is a aromatic ether (CHEBI:35618)
petunidin 3-O-(6-O-(E)-4-coumaroyl-β-D-glucoside) (CHEBI:75709) is a cinnamate ester (CHEBI:36087)
petunidin 3-O-(6-O-(E)-4-coumaroyl-β-D-glucoside) (CHEBI:75709) is a polyphenol (CHEBI:26195)
IUPAC Name
2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-β-D-glucopyranoside
Synonym Source
petunidin-3-O-(6-O-trans-p-coumaryl-β-D-glucoside) ChEBI
Registry Number Type Source
9605417 Reaxys Registry Number Reaxys
Last Modified
25 November 2013