Molecule ID: 92136147

IUPAC Name: (4S,5S)-4,5-dihydroxy-2-oxo-6-sulfohexanoic acid

Description: The molecule is a carbohydrate sulfonate that is 3-deoxy-D-erythro-hex-2-ulosonic 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 acid derivative and a carbohydrate sulfonate. It is a conjugate acid of a 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconate(2-).

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

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

InChI: InChI=1S/C6H10O8S/c7-3(1-4(8)6(10)11)5(9)2-15(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H,12,13,14)/t3-,5+/m0/s1

Molecular Properties:
- Polar Surface Area: 158.0 Ų
- LogP: -2.7