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

ChEBI IDCHEBI:75709
ChEBI Namepetunidin 3-O-(6-O-(E)-4-coumaroyl-β-D-glucoside)
Stars
ASCII Namepetunidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside)
DefinitionAn anthocyanin cation that is petunidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-β-D-glucosyl residue
Last Modified25 November 2013
Submittermwilliams
DownloadsMolfile
FormulaC31H29O14
Net Charge+1
Average Mass625.559
Monoisotopic Mass625.15518
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O
InChIInChI=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
InChIKeyKTFQEFWNLAUGAX-VEZAKBLNSA-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)
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 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)
petunidin 3-O-(6-O-(E)-4-coumaroyl-β-D-glucoside) (CHEBI:75709) is a β-D-glucoside (CHEBI:22798)
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 NumbersSources
Reaxys:9605417Reaxys