Molecule ID: 46906104

IUPAC Name: (2R)-3-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl]oxypropanoate

Description: The molecule is an organophosphate oxoanion derived from 2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid by removal of the two protons from the phosphate group and the proton from the carboxylic acid group. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a 2-(alpha-D-mannosyl)-D-glycerate. It is a conjugate base of a 2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid.

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

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

InChI: InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9+/m1/s1

Molecular Properties:
- Polar Surface Area: 212.0 Ų
- LogP: -4.3