Molecule ID: 5460215

IUPAC Name: (4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate

Description: The molecule is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid.

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

SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][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/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1

Molecular Properties:
- Polar Surface Area: 190.0 Ų
- LogP: -3.5