Detail Information

Number mr1046
Declustering Potential(DP) 50
Collision Energy(CE) 30
Observed mass(Da) 165.0544
Exact mass(Da) 165.0546
Accurate mass error(ppm) 1.34
Molecular formula C9H8O3
Ionization model
Ret. Time(min) 12.48
Precursor ions(Q1) 165.0544
Product ions(Q3) 95.1
Main fragments 95.1, 147.2, 119.1, 109.2, 83.1
Compound p-Coumaric acid
Identification putative
class Ployphenol
Organism Rhaponticum carthamoides
Reference Kokoska et. al (2009)
CV(%) 77.87
H2 0.40
ChEBI_ID CHEBI:36090
Agricola Citation Links
ArrayExpress Database Links
BRAND Names
Beilstein Registry Numbers 2207381;;
BioModels Database Links
CAS Registry Numbers 7400-08-0;;
COMe Database Links
ChEBI ID
ChEBI Name 4-coumaric acid;;
Charge 0;;
Chinese Abstracts Citation Links
CiteXplore Citation Links
Definition A coumaric acid in which the hydroxy substituent is located at C-4 of the phenyl ring.;;
DrugBank Database Links
Formulae C9H8O3;;
Gmelin Registry Numbers
INN
IUPAC Names 3-(4-hydroxyphenyl)prop-2-enoic acid;;
InChI InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12);;
InChIKey NGSWKAQJJWESNS-UHFFFAOYSA-N;;
IntAct Database Links
IntEnz Database Links
KEGG COMPOUND Database Links
KEGG DRUG Database Links
KEGG GLYCAN Database Links
LIPID MAPS class Database Links
LIPID MAPS instance Database Links
Last Modified 19 Jun 2014;;
Mass 164.15802;;
MolBase Database Links
PDBeChem Database Links
Patent Database Links WO2007109600;;WO2007098022;;WO2006097811;;WO2005030695;;US2007183996;;US2007142472;;US2007010579;;US2006270608;;US2006166981;;US2006073223;;US2004171682;;US2004023890;;US2003199566;;US2003070188;;US2001053789;;US2001039035;;EP1985191;;EP1568283;;EP1533355
PubChem Database Links 17425116;;
PubMed Central Citation Links
PubMed Citation Links 7285584;;24927550;;23892112;;23857900;;23810795;;23684599;;23669407;;23485470;;23420453;;23178520;;22923003;;22585412;;22447332;;19930809;;19089825;;11684179;;
RESID Database Links
Reactome Database Links
Rhea Database Links
SABIO-RK Database Links 7120;;2808;;2223;;1761;;13552;;1100;;1076;;
SMILES [H]C(=Cc1ccc(O)cc1)C(O)=O;;
Secondary ChEBI ID CHEBI:20405;;CHEBI:20348;;
Star 3;;
Synonyms para-coumaric acid;;p-hydroxyphenylacrylic acid;;p-hydroxycinnamic acid;;p-coumaric acid;;beta-[4-hydroxyphenyl]acrylic acid;;4-hydroxycinnamic acid;;4-coumaric acid;;4'-hydroxycinnamic acid;;3-(4-hydroxyphenyl)acrylic acid;;3-(4-hydroxyphenyl)-2-propenoi
UM-BBD compID Database Links
UniProt Database Links Q9LHN8;;Q9C899;;Q8WZI8;;Q8W1W9;;Q8VXG7;;Q8VWZ7;;Q66PF4;;Q53226;;Q53120;;Q03034;;P84516;;P81046;;P42516;;P33751;;P16113;;P11544;;O69140;;O69138;;O54075;;G2QND5;;C0SJS3;;A8QW51;;
ChEBI Image