| Number |
qtl-m1163 |
| 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) |
184.1 |
| Product ions(Q3) |
147.9 |
| Main fragments |
|
| Compound |
4-Pyridoxate |
| Identification |
putative |
| class |
Vitamin |
| Organism |
|
| Reference |
|
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:30959 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
|
| BioModels Database Links |
|
| CAS Registry Numbers |
|
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
4-pyridoxate;; |
| Charge |
-1;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
|
| DrugBank Database Links |
|
| Formulae |
C8H8NO4;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylate;; |
| InChI |
InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1;; |
| InChIKey |
HXACOUQIXZGNBF-UHFFFAOYSA-M;; |
| IntAct Database Links |
|
| IntEnz Database Links |
EC 3.1.1.27;;EC 1.2.3.8;; |
| KEGG COMPOUND Database Links |
|
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
12 Feb 2015;; |
| Mass |
182.15346;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
8145340;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
|
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
RHEA:23724;;RHEA:14301;; |
| SABIO-RK Database Links |
2845;;1821;;10269;; |
| SMILES |
Cc1ncc(CO)c(C([O-])=O)c1O;; |
| Secondary ChEBI ID |
CHEBI:20473;;CHEBI:12043;; |
| Star |
3;; |
| Synonyms |
4-pyridoxate;;3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinate;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
Q988B9;;Q988B7;;Q76KC2;; |
| ChEBI Image |
 |
| |
|
