| Number |
mr1186 |
| Declustering Potential(DP) |
60 |
| Collision Energy(CE) |
30 |
| Observed mass(Da) |
|
| Exact mass(Da) |
|
| Accurate mass error(ppm) |
|
| Molecular formula |
|
| Ionization model |
|
| Ret. Time(min) |
1.52 |
| Precursor ions(Q1) |
104.1 |
| Product ions(Q3) |
60.1 |
| Main fragments |
60.1, 83.0, 59.1, 56.2 |
| Compound |
Choline |
| Identification |
standard |
| class |
Vitamine |
| Organism |
|
| Reference |
|
| CV(%) |
76.97 |
| H2 |
0.49 |
| ChEBI_ID |
CHEBI:15354 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
1736748;; |
| BioModels Database Links |
BIOMD0000000495;; |
| CAS Registry Numbers |
62-49-7;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
choline;; |
| Charge |
+1;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
A choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function.;; |
| DrugBank Database Links |
DB00122;; |
| Formulae |
C5H14NO;; |
| Gmelin Registry Numbers |
324597;; |
| INN |
|
| IUPAC Names |
2-hydroxy-N,N,N-trimethylethanaminium;; |
| InChI |
InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1;; |
| InChIKey |
OEYIOHPDSNJKLS-UHFFFAOYSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
EC 4.3.99.4;;EC 3.1.6.6;;EC 3.1.4.41;;EC 3.1.4.4;;EC 3.1.4.2;;EC 3.1.3.75;;EC 3.1.1.8;;EC 3.1.1.7;;EC 3.1.1.49;;EC 2.8.2.6;;EC 2.7.8.24;;EC 2.7.1.32;;EC 2.3.1.91;;EC 2.3.1.6;;EC 1.14.15.7;;EC 1.1.99.1;;EC 1.1.3.17;; |
| KEGG COMPOUND Database Links |
|
| KEGG DRUG Database Links |
D07690 |
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
27 Jan 2016;; |
| Mass |
104.17080;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
WO2008156781;;WO2008150217;;WO2008135767;;WO2008124749;;WO2008120070;;WO2007137040;;WO2007135518;;WO2007133981;;WO2007130780;;WO2007127773;;WO2007116028;;WO2007114771;;WO2007111958;;WO2007109746;;WO2007109142;;WO2007106049;;WO2007099151;;WO2007096588;;WO2 |
| PubChem Database Links |
8143147;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
9870205;;9517478;;8839502;;8323976;;7762816;;7590654;;6420466;;23733158;;23637565;;23616508;;23095202;;22961562;;22770225;;21761941;;21389975;;20446114;;20300169;;20038853;;19246089;;18786520;;18786517;;18502700;;18230680;;18204095;;17344490;;17283071;;17 |
| RESID Database Links |
|
| Reactome Database Links |
R-HSA-5658483;;R-HSA-561054;;R-HSA-549322;;R-HSA-549279;;R-HSA-549129;;R-HSA-444433;;R-HSA-429594;;R-HSA-372519;;R-HSA-264622;;R-HSA-2029471;;R-HSA-1483186;;R-HSA-1483182;;R-HSA-1483159;;R-HSA-1483142;;R-HSA-1483116;;R-HSA-1483004;; |
| Rhea Database Links |
RHEA:45088;;RHEA:44872;;RHEA:41712;;RHEA:41684;;RHEA:41588;;RHEA:41416;;RHEA:41412;;RHEA:41400;;RHEA:41392;;RHEA:41143;;RHEA:41139;;RHEA:41135;;RHEA:41131;;RHEA:39927;;RHEA:38995;;RHEA:38991;;RHEA:38983;;RHEA:38979;;RHEA:38975;;RHEA:38919;;RHEA:38915;;RHE |
| SABIO-RK Database Links |
6446;;630;;1644;;1525;;13355;;13349;;13282;;1318;;1314;;1312;;1311;;1310;;10087;; |
| SMILES |
C[N+](C)(C)CCO;; |
| Secondary ChEBI ID |
CHEBI:23212;;CHEBI:13985;;CHEBI:3665;;CHEBI:41524;; |
| Star |
3;; |
| Synonyms |
trimethylethanolamine;;choline;;Paresan;;Neocolina;;N-trimethylethanolamine;;N,N,N-Trimethylethanolammonium;;Lipotril;;Hormocline;;Hepacholine;;Cholinum;;Choline ion;;Choline cation;;Biocoline;;Biocolina;;2-hydroxyethyl-trimethyl-azanium;;2-hydroxyethyl-t |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
Q9ZV56;;Q9ZCD8;;Q9Z280;;Q9Y6K0;;Q9Y5K3;;Q9Y259;;Q9X4A5;;Q9X2M2;;Q9VZE7;;Q9VE46;;Q9VAP3;;Q9T053;;Q9T052;;Q9T051;;Q9SZR0;;Q9SZ92;;Q9SSQ9;;Q9SB68;;Q9S795;;Q9R0W2;;Q9QZC4;;Q9NVF9;;Q9NPB8;;Q9NDG8;;Q9M9W8;;Q9M9H6;;Q9LRZ5;;Q9LKN0;;Q9L7Q2;;Q9L4K2;;Q9L4K1;;Q9L4K0; |
| ChEBI Image |
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