Showing Metabocard for 4-oxo-4-(pyridin-3-yl)butanoate (BASm0004792)
| Common Name | 4-oxo-4-(pyridin-3-yl)butanoate |
|---|---|
| Description | 3-succinoylpyridine is the byproduct of tobacco-specific N-nitrosamines generated by the enzyme cytochrome P 450 which catalyzes methylnitrosaminopyridylbutanone hydroxylation. (PMID: 11368333 ). This nicotine metabolite is commonly found in the urine of smokers. (PMID: 14581070 ). |
| Structure | |
| Molecular Formula | C9H9NO3 |
| Average Mass | 179.17270 |
| Monoisotopic Mass | 179.05824 |
| IUPAC Name | 4-oxo-4-(pyridin-3-yl)butanoic acid |
| Traditional Name | 4-oxo-4-(pyridin-3-yl)butanoic acid |
| CAS Registry Number | 4192-31-8 |
| SMILES | O=C([O-])CCC(=O)c1cccnc1 |
| InChI Identifier | InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13) |
| InChI Key | JGSUNMCABQUBOY-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:66942 |
| HMDB ID | HMDB0000992 |
| State | Not Available |
| Water Solubility | 8.78e+00 g/l |
| logP | 0.08 |
| logS | -1.31 |
| pKa (Strongest Acidic) | 3.36 |
| pKa (Strongest Basic) | 4.00 |
| Hydrogen Acceptor Count | 4 |
| Hydrogen Donor Count | 1 |
| Polar Surface Area | 67.26 Ų |
| Rotatable Bond Count | 4 |
| Physiological Charge | -1 |
| Formal Charge | 0 |
| Refractivity | 45.20 m³·mol⁻¹ |
| Polarizability | 17.56 |