Molecule ID: 56927781

IUPAC Name: (4S,5R)-4-hydroxy-2,6-dioxo-5-sulfooxyhexanoic acid

Description: The molecule is a carbohydrate sulfate that is the 2-O-sulphate derivative of 5-dehydro-4-deoxy-D-glucuronic acid. It is a carbohydrate sulfate, an aldehyde and a monocarboxylic acid. It derives from a 5-dehydro-4-deoxy-D-glucuronic acid. It is a conjugate acid of a 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid(2-).

SMILES: O=C[C@H](OS(=O)(=O)O)[C@@H](O)CC(=O)C(=O)O

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

InChI: InChI=1S/C6H8O9S/c7-2-5(15-16(12,13)14)3(8)1-4(9)6(10)11/h2-3,5,8H,1H2,(H,10,11)(H,12,13,14)/t3-,5-/m0/s1

Molecular Properties:
- Polar Surface Area: 164.0 Ų
- LogP: -2.5