CHEBI:192448 - Petunidin 3-(6''-p-coumaroyl-glucoside)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Petunidin 3-(6''-p-coumaroyl-glucoside)
ChEBI ID CHEBI:192448
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H29O14
Net Charge +1
Average Mass 625.558
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-YQUABMASSA-O
SMILES O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)/C=C/C5=CC=C(O)C=C5
Metabolite of Species Details
Pinus radiata (NCBI:txid3347) Found in leaf (BTO:0000713). See: MetaboLights Study
ChEBI Ontology
Outgoing Petunidin 3-(6''-p-coumaroyl-glucoside) (CHEBI:192448) is a flavonoids (CHEBI:72544)
Petunidin 3-(6''-p-coumaroyl-glucoside) (CHEBI:192448) is a glycoside (CHEBI:24400)
IUPAC Name
[(2R,3S,4S,5R)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate