Molecule ID: 36688186

IUPAC Name: (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate

Description: The molecule is an organophosphate oxoanion that is a trianion arising from deprotonation of phosphate and carboxylic acid functions of 6-phospho-D-gluconic acid. It has a role as a fundamental metabolite. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 6-phospho-D-gluconic acid and a 6-phospho-D-gluconate.

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

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

InChI: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+,5-/m1/s1

Molecular Properties:
- Polar Surface Area: 194.0 Ų
- LogP: -4.0