Molecule ID: 126456529

IUPAC Name: (4R,5S,6S)-4,5,6-trihydroxy-6-(phosphonatooxymethyl)oxane-2-carboxylate

Description: The molecule is a carbohydrate acid derivative anion arising from deprotonation of the carboxy and phosphate OH groups of (2xi)-3-deoxy-7-O-phospho-beta-D-threo-hept-6-ulopyranosonic acid; 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 (2xi)-3-deoxy-7-O-phospho-beta-D-threo-hept-6-ulopyranosonic acid.

SMILES: O=C([O-])C1C[C@@H](O)[C@H](O)[C@](O)(COP(=O)([O-])[O-])O1

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

InChI: InChI=1S/C7H13O10P/c8-3-1-4(6(10)11)17-7(12,5(3)9)2-16-18(13,14)15/h3-5,8-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4?,5+,7+/m1/s1

Molecular Properties:
- Polar Surface Area: 183.0 Ų
- LogP: -3.4