Showing Metabocard for 1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one (BASm0002304)
| Common Name | 1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one |
|---|---|
| Description | At physiological pH, this molecule, 1,2-dihydroxy-3-keto-5-methylthiopentene, is a monoanion, 1,2-dihydroxy-3-keto-5-methylthiopentene anion. 1,2-dihydroxy-3-keto-5-methylthiopentene anion, an aci-reductone, is believed to be an unstable intermediate in the methionine salvage pathway in Klebsiella pneumoniae. (MetaCyc). |
| Structure | |
| Molecular Formula | C6H10O3S |
| Average Mass | 162.20700 |
| Monoisotopic Mass | 162.03506 |
| IUPAC Name | (1Z)-1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one |
| Traditional Name | (1z)-1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one |
| CAS Registry Number | 746507-19-7 |
| SMILES | CSCCC(=O)/C(O)=C/O |
| InChI Identifier | InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4- |
| InChI Key | CILXJJLQPTUUSS-XQRVVYSFSA-N |
| CHEBI ID | CHEBI:49252 |
| HMDB ID | HMDB0012134 |
| State | Solid |
| Water Solubility | 8.75e+00 g/l |
| logP | 0.07 |
| logS | -1.27 |
| pKa (Strongest Acidic) | 8.10 |
| pKa (Strongest Basic) | -3.97 |
| Hydrogen Acceptor Count | 3 |
| Hydrogen Donor Count | 2 |
| Polar Surface Area | 57.53 Ų |
| Rotatable Bond Count | 4 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 41.87 m³·mol⁻¹ |
| Polarizability | 16.29 |