Molecule ID: 49791953

IUPAC Name: (3R,4S)-3,4-dihydroxy-5-oxo-6-phosphonatooxyhexanoate

Description: The molecule is trianion of 6-phospho-5-dehydro-2-deoxy-D-gluconic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is an organophosphate oxoanion, a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 6-phospho-5-dehydro-2-deoxy-D-gluconic acid.

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

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

InChI: InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3/t3-,6+/m1/s1

Molecular Properties:
- Polar Surface Area: 170.0 Ų
- LogP: -3.1