| Number |
mr1048 |
| Declustering Potential(DP) |
30 |
| Collision Energy(CE) |
20 |
| Observed mass(Da) |
|
| Exact mass(Da) |
|
| Accurate mass error(ppm) |
|
| Molecular formula |
|
| Ionization model |
|
| Ret. Time(min) |
13.61 |
| Precursor ions(Q1) |
181.0 |
| Product ions(Q3) |
163.0 |
| Main fragments |
163.0, 135.2, 107.3, 99.0, 91.1 |
| Compound |
Caffeic acid |
| Identification |
standard |
| class |
Ployphenol |
| Organism |
|
| Reference |
|
| CV(%) |
86.75 |
| H2 |
0.44 |
| ChEBI_ID |
CHEBI:16433 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
1954563;; |
| BioModels Database Links |
|
| CAS Registry Numbers |
331-39-5;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
trans-caffeic acid;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
The trans-isomer of caffeic acid.;; |
| DrugBank Database Links |
|
| Formulae |
C9H8O4;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;; |
| InChI |
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+;; |
| InChIKey |
QAIPRVGONGVQAS-DUXPYHPUSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
C01481 |
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
09 Jun 2016;; |
| Mass |
180.15740;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
US2004101523;; |
| PubChem Database Links |
8145667;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
21962208;; |
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
|
| SABIO-RK Database Links |
7118;;6998;;6660;;1996;;1910;;13552;;13540;;13059;;12842;;12392;;12041;;1076;; |
| SMILES |
OC(=O)\C=C\c1ccc(O)c(O)c1;; |
| Secondary ChEBI ID |
CHEBI:19877;;CHEBI:11692;;CHEBI:11691;;CHEBI:1379;;CHEBI:41964;;CHEBI:12870;; |
| Star |
3;; |
| Synonyms |
Cichoric acid;;Caffeic acid;;3,4-Dihydroxycinnamic acid;;3,4-Dihydroxybenzeneacrylic acid;;3,4-Dihydroxy-trans-cinnamate;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
Q9XGW0;;Q9XGV9;;Q9SWC2;;Q9LHN8;;Q9FQY8;;Q9FK25;;Q9C9W4;;Q9C899;;Q8WZI8;;Q8W1W9;;Q8W013;;Q8LL87;;Q8GU25;;Q84N28;;Q6TXD2;;Q6T1F5;;Q66PF4;;Q65CJ7;;Q43609;;Q43239;;Q43047;;Q43046;;Q42653;;Q41086;;Q38J50;;Q06509;;Q00763;;P93324;;P86351;;P59049;;P46484;;P28002; |
| ChEBI Image |
 |
| |
|
