Molecule ID: 91825728

IUPAC Name: (2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonatooxyethyl]oxane-2-carboxylate

Description: The molecule is a carbohydrate acid anion obtained by deprotonation of the carboxy and phospho groups of 3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate; major species at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate.

SMILES: O=C([O-])[C@@]1(O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)COP(=O)([O-])[O-])O1

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][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][Ring1][P]

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

Molecular Properties:
- Polar Surface Area: 203.0 Ų
- LogP: -3.5