Molecule ID: 45266701

IUPAC Name: 2-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonatooxypentyl]amino]benzoate

Description: The molecule is an organophosphate oxoanion resulting from the removal of a total of three protons from the phosphate and carboxy groups of 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate.

SMILES: O=C([O-])c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]

SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=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/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3/t10-,11+/m1/s1

Molecular Properties:
- Polar Surface Area: 182.0 Ų
- LogP: -0.8