| SpectraBase Spectrum ID |
K5bQ2wWplVD |
| Name |
Nicotinic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
10361-13-4
123574-58-3
16518-17-5
1976-28-9
28029-53-0
28029-54-1
36321-41-2
3789-96-6
53890-72-5
54-86-4
59-67-6
636-79-3
7069-06-9
823-77-8
99148-57-9 |
| ChEBI ID |
15940 |
| Comments |
100 mM nicotinic acid - vendor: Sigma n4126; 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 |
C6H5NO2 |
| IUPAC Name |
pyridine-3-carboxylic acid; nicotinic acid |
| InChI |
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) |
| InChIKey |
PVNIIMVLHYAWGP-UHFFFAOYSA-N |
| KEGG Compound ID |
C00253 |
| KEGG Pathways |
PATH: map00660 C5-Branched dibasic acid metabolism
PATH: map00760 Nicotinate and nicotinamide metabolism
PATH: map00960 Alkaloid biosynthesis II |
| PubChem Compound ID |
938 |
| SMILES |
C1=CC(=CN=C1)C(=O)O |
| Source File Reference |
bmse000104 |
