Molecule ID: 86583393

IUPAC Name: 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]-2-oxopropanoate

Description: The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid.

SMILES: O=C([O-])C(=O)C[C@@H]1CC[C@@H](O)[C@@H]2O[C@H]12

SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C@@H1][C][C][C@@H1][Branch1][C][O][C@@H1][O][C@H1][Ring1][Branch2][Ring1][Ring1]

InChI: InChI=1S/C9H12O5/c10-5-2-1-4(7-8(5)14-7)3-6(11)9(12)13/h4-5,7-8,10H,1-3H2,(H,12,13)/p-1/t4-,5+,7+,8-/m0/s1

Molecular Properties:
- Polar Surface Area: 90.0 Ų
- LogP: 0.1