| Number |
qtl-m1467 |
| Declustering Potential(DP) |
|
| Collision Energy(CE) |
|
| Observed mass(Da) |
|
| Exact mass(Da) |
|
| Accurate mass error(ppm) |
|
| Molecular formula |
|
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
310 |
| Product ions(Q3) |
251 |
| Main fragments |
|
| Compound |
Sinapoylcholine |
| Identification |
putative |
| class |
Acetylcholine |
| Organism |
|
| Reference |
|
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:16353 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
4933491;; |
| BioModels Database Links |
|
| CAS Registry Numbers |
18696-26-9;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
sinapine;; |
| Charge |
+1;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
An acylcholine in which the acyl group specified is sinapoyl.;; |
| DrugBank Database Links |
|
| Formulae |
C16H24NO5;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
2-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-N,N,N-trimethylethanaminium;; |
| InChI |
InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1;; |
| InChIKey |
HUJXHFRXWWGYQH-UHFFFAOYSA-O;; |
| IntAct Database Links |
|
| IntEnz Database Links |
EC 3.1.1.49;;EC 2.3.1.91;; |
| KEGG COMPOUND Database Links |
|
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
04 May 2015;; |
| Mass |
310.36550;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
8145670;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
23030806;;18589789;;16827311;; |
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
RHEA:12024;;RHEA:10016;; |
| SABIO-RK Database Links |
|
| SMILES |
COc1cc(cc(OC)c1O)\C=C\C(=O)OCC[N+](C)(C)C;; |
| Secondary ChEBI ID |
CHEBI:26687;;CHEBI:26682;;CHEBI:15088;;CHEBI:9156;; |
| Star |
3;; |
| Synonyms |
Sinapoylcholine;;O-sinapoylcholine;;2-(4-hydroxy-3,5-dimethoxycinnamoyloxy)-N,N,N-trimethylethanaminium;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
Q9LVF0;;Q8VZU3;; |
| ChEBI Image |
 |
| |
|
