| Number |
mr1050 |
| Declustering Potential(DP) |
20 |
| Collision Energy(CE) |
30 |
| Observed mass(Da) |
225.0758 |
| Exact mass(Da) |
225.0757 |
| Accurate mass error(ppm) |
0.22 |
| Molecular formula |
C11H12O5 |
| Ionization model |
|
| Ret. Time(min) |
7.60 |
| Precursor ions(Q1) |
225.0758 |
| Product ions(Q3) |
147.1 |
| Main fragments |
147.1, 207.1, 192.1, 175.1, 119.1 |
| Compound |
Sinapic acid |
| Identification |
standard |
| class |
Ployphenol |
| Organism |
|
| Reference |
|
| CV(%) |
86.16 |
| H2 |
0.65 |
| ChEBI_ID |
CHEBI:15714 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
2699118;; |
| BioModels Database Links |
|
| CAS Registry Numbers |
7362-37-0;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
trans-sinapic acid;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
A sinapic acid in which the double bond has trans-configuration.;; |
| DrugBank Database Links |
DB08587;; |
| Formulae |
C11H12O5;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid;; |
| InChI |
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+;; |
| InChIKey |
PCMORTLOPMLEFB-ONEGZZNKSA-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 |
08 Jan 2016;; |
| Mass |
224.21000;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
WO2007098022;;US2007184114;;US2004258743;;EP1602652;; |
| PubChem Database Links |
8145140;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
20809621;;18841975;;12771321;; |
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
|
| SABIO-RK Database Links |
7121;;2193;; |
| SMILES |
COc1cc(cc(OC)c1O)\C=C\C(O)=O;; |
| Secondary ChEBI ID |
CHEBI:26681;;CHEBI:9152;;CHEBI:45676;; |
| Star |
3;; |
| Synonyms |
trans-3,5-Dimethoxy-4-hydroxycinnamic acid;;sinapinic acid;;sinapic acid;;Sinapinate;;Sinapate;;4-Hydroxy-3,5-dimethoxycinnamic acid;;4-Hydroxy-3,5-dimethoxy-(E)-Cinnamic acid;;3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylic acid;;3-(4-Hydroxy-3,5-dimethoxypheny |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
Q9XGW0;;Q9XGV9;;Q9SZP1;;Q9SWC2;;Q9P979;;Q9LVR1;;Q9LVF0;;Q9LUG9;;Q9LU36;;Q9FQY8;;Q9FN03;;Q94CD1;;Q8W013;;Q8VZU3;;Q8RUW5;;Q8LL87;;Q8GU25;;Q6T1F5;;Q66PF4;;Q5XF20;;Q56YU0;;Q43609;;Q43239;;Q43047;;Q43046;;Q41086;;Q06509;;Q00763;;P46484;;P28002;;O82054;;O81646; |
| ChEBI Image |
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