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 |
![](http://www.ebi.ac.uk/chebi/displayImage.do?defaultImage=true&imageIndex=0&chebiId=CHEBI:16433&dimensions=400) |
|
|