Molecule ID: 446894

IUPAC Name: 2-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]benzoic acid

Description: The molecule is a deoxyribulose phosphate that is D-ribulose 5-phosphate in which the hydroxy group at position 1 is replaced by a 2-carboxyphenylamino group. It has a role as an Escherichia coli metabolite. It derives from a D-ribulose and an anthranilic acid. It is a conjugate acid of a 1-(2-carboxylatophenylamino)-1-deoxy-D-ribulose 5-phosphate(3-).

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

SELFIES: [O][=C][Branch1][C][O][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][O]

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)/t10-,11+/m1/s1

Molecular Properties:
- Polar Surface Area: 174.0 Ų
- LogP: -1.3