Showing Metabocard for 4-pyridoxolactone (BASm0000771)
| Common Name | 4-pyridoxolactone |
|---|---|
| Description | 4-Pyridoxolactone is a bacterial oxidation metabolite of vitamin B6 (KEGG). |
| Structure | |
| Molecular Formula | C8H7NO3 |
| Average Mass | 165.14610 |
| Monoisotopic Mass | 165.04259 |
| IUPAC Name | 7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-one |
| Traditional Name | 4-pyridoxolactone |
| CAS Registry Number | 4753-19-9 |
| SMILES | Cc1ncc2c(c1O)C(=O)OC2 |
| InChI Identifier | InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3 |
| InChI Key | HHPDVQLBYQFYFA-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:16871 |
| HMDB ID | HMDB0003454 |
| State | Solid |
| Water Solubility | 1.86e+01 g/l |
| logP | 0.44 |
| logS | -0.95 |
| pKa (Strongest Acidic) | 9.30 |
| pKa (Strongest Basic) | 4.27 |
| Hydrogen Acceptor Count | 3 |
| Hydrogen Donor Count | 1 |
| Polar Surface Area | 59.42 Ų |
| Rotatable Bond Count | 0 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 41.05 m³·mol⁻¹ |
| Polarizability | 15.42 |