Molecule ID: 92136126

IUPAC Name: [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonic acid

Description: The molecule is a carbohydrate sulfonate that is D-glucono-1,5-lactone in which the 6-hydroxy group is replaced by a sulfo group. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate sulfonate and an aldono-1,5-lactone. It derives from a quinovose and a D-glucono-1,5-lactone. It is a conjugate acid of a 6-deoxy-6-sulfoglucono-1,5-lactone(1-).

SMILES: O=C1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [O][=C][O][C@H1][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=N][O]

InChI: InChI=1S/C6H10O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H,11,12,13)/t2-,3-,4+,5-/m1/s1

Molecular Properties:
- Polar Surface Area: 150.0 Ų
- LogP: -3.0