| 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 |
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| |
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