Molecule ID: 92136117

IUPAC Name: (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-sulfohexanoic acid

Description: The molecule is a carbohydrate sulfonate that is D-gluconic acid in which the hydroxy group at position 6 is replaced by a sulfo group. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate sulfonate and a carbohydrate acid derivative. It derives from a D-gluconic acid. It is a conjugate acid of a 6-deoxy-6-sulfo-D-gluconate(2-).

SMILES: O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CS(=O)(=O)O

SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][O]

InChI: InChI=1S/C6H12O9S/c7-2(1-16(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4+,5-/m1/s1

Molecular Properties:
- Polar Surface Area: 181.0 Ų
- LogP: -3.8