Molecule ID: 21145142

IUPAC Name: (3R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid

Description: The molecule is a 2-oxo monocarboxylic acid that is 2-oxobutanoic acid which is substituted by a phosphonooxy group at position 4 and a hydroxy group at the 3-pro-R position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid, a carboxyalkyl phosphate, an oxoalkyl phosphate, a hydroxyalkyl phosphate and a secondary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate.

SMILES: O=C(O)C(=O)[C@H](O)COP(=O)(O)O

SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]

InChI: InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/t2-/m1/s1

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: -2.7