CHEBI:191560 - P-Coumaroyl vitisin A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 P-Coumaroyl vitisin A
ChEBI ID CHEBI:191560
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C35H31O16
Net Charge +1
Average Mass 707.616
Monoisotopic Mass 707.16066
InChI InChI=1S/C35H30O16/c1-45-22-9-16(10-23(46-2)28(22)39)32-33(19-13-24(34(43)44)48-20-11-18(37)12-21(49-32)27(19)20)51-35-31(42)30(41)29(40)25(50-35)14-47-26(38)8-5-15-3-6-17(36)7-4-15/h3-13,25,29-31,35-36,39-42H,14H2,1-2H3,(H,43,44)/p+1/b8-5+/t25-,29-,30+,31-,35?/m1/s1
InChIKey PYUXYCIEXJYNLI-AMHUYZMWSA-O
SMILES O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(=C3)C(O)=O)COC(=O)/C=C/C6=CC=C(O)C=C6
Metabolite of Species Details
Solanum tuberosum (NCBI:txid4113) Found in leaf (BTO:0000713). See: MetaboLights Study
ChEBI Ontology
Outgoing P-Coumaroyl vitisin A (CHEBI:191560) is a flavonoid (CHEBI:47916)
P-Coumaroyl vitisin A (CHEBI:191560) is a glycoside (CHEBI:24400)
IUPAC Name
[7-carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium