Showing Metabocard for (S)-3-methyl-2-oxopentanoate (BASm0001921)
| Common Name | (s)-3-methyl-2-oxopentanoate |
|---|---|
| Description | 3-Methyl-2-oxovaleric acid is a metabolite of isoleucine in man, animals and bacteria. It is the alpha-keto acid analogue of isoleucine. 3-Methyl-2-oxovaleric acid is produced from isoleucine by cytosolic branched chain aminotransferase 1 (EC:2.6.1.42), whereupon it is further degraded by branched chain keto acid dehydrogenase E1 to 2-Methyl-1-hydroxybutyl-ThPP. |
| Structure | |
| Molecular Formula | C6H9O3 |
| Average Mass | 129.13390 |
| Monoisotopic Mass | 129.05517 |
| IUPAC Name | 3-methyl-2-oxopentanoic acid |
| Traditional Name | 2-oxokolavenic acid |
| CAS Registry Number | 1460-34-0 |
| SMILES | CC[C@H](C)C(=O)C(=O)[O-] |
| InChI Identifier | InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1 |
| InChI Key | JVQYSWDUAOAHFM-BYPYZUCNSA-M |
| CHEBI ID | CHEBI:35146 |
| HMDB ID | HMDB00491 |
| MiMeDB ID | MMDBc0029788 |
| State | Solid |
| Water Solubility | 9.86e+00 g/l |
| logP | 1.00 |
| logS | -1.12 |
| pKa (Strongest Acidic) | 3.52 |
| pKa (Strongest Basic) | -9.72 |
| Hydrogen Acceptor Count | 3 |
| Hydrogen Donor Count | 1 |
| Polar Surface Area | 54.37 Ų |
| Rotatable Bond Count | 3 |
| Physiological Charge | -1 |
| Formal Charge | 0 |
| Refractivity | 31.79 m³·mol⁻¹ |
| Polarizability | 13.09 |