| SpectraBase Spectrum ID |
JcKQGIUzzv3 |
| Name |
Trigonelline |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
535-83-1
60388-20-7
6138-41-6 |
| ChEBI ID |
18123 |
| Comments |
100 mM Trigonelline Hydrochloride - vendor: MP Biomedicals 157046; Solvent: D2O; Buffers, etc: 50 mM Sodium Phosphate, 500 uM NaAzide; Temperature=298 K, pH=7.4; NMR Reference: 500 uM DSS; Bruker DMX 400MHz
(Data collected by Madison Metabolomics Consortium) |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C7H7NO2 |
| IUPAC Name |
1-methylpyridine-5-carboxylate |
| InChI |
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1 |
| InChIKey |
WWNNZCOKKKDOPX-UHFFFAOYSA-O |
| KEGG Compound ID |
C01004 |
| KEGG Pathways |
PATH: map00760 Nicotinate and nicotinamide metabolism |
| PubChem Compound ID |
5570 |
| SMILES |
C[N+]1=CC=CC(=C1)C(=O)[O-] |
| Source File Reference |
bmse000152 |
