Molecule ID: 46173377

IUPAC Name: (4R,5R,6R,7R)-4,5,6,7-tetrahydroxy-2-oxo-8-phosphonatooxyoctanoate

Description: The molecule is a carbohydrate acid anion that is a trianion arising from deprotonation of the carboxy and phospho groups of 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of an 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid.

SMILES: O=C([O-])C(=O)C[C@@H](O)[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@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]

InChI: InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,5-,6-,7-/m1/s1

Molecular Properties:
- Polar Surface Area: 211.0 Ų
- LogP: -4.2