Molecule ID: 3080627

IUPAC Name: (4S,5R)-1,4,5,6-tetrahydroxyhexan-2-one

Description: The molecule is a deoxyketohexose that is keto-D-fructose that is lacking the hydroxy group at position 3. A metabolite of 3-deoxyglucosone, a dicarbonyl sugar synthesised through the Maillard reaction. It is a hexanone, an alpha-hydroxy ketone, a deoxyketohexose and a beta-hydroxy ketone.

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

SELFIES: [O][=C][Branch1][Ring1][C][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]

InChI: InChI=1S/C6H12O5/c7-2-4(9)1-5(10)6(11)3-8/h5-8,10-11H,1-3H2/t5-,6+/m0/s1

Molecular Properties:
- Polar Surface Area: 98.0 Ų
- LogP: -2.7