Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.

Hydroxy fatty acids

Organic compounds

Lipids and lipid-like molecules

Fatty Acyls

Fatty acids and conjugates

Calculated Property

kind Value Source
logP -1.4 ALOGPS
logS 0.06 ALOGPS
Water Solubility 2.62e+02 g/l ALOGPS
logP -1.5 ChemAxon
IUPAC Name (2R,3S)-2,3-dihydroxy-5-oxohexanedioate ChemAxon
Traditional IUPAC Name 5-dehydro-4-deoxy-D-glucarate ChemAxon
Molecular Weight 190.1076 ChemAxon
Monoisotopic Weight 190.011352546 ChemAxon
SMILES O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O ChemAxon
Molecular Formula C6H6O7 ChemAxon
InChI InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1 ChemAxon
Polar Surface Area (PSA) 137.79 ChemAxon
Refractivity 57.86 ChemAxon
Polarizability 14.69 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 2.5 ChemAxon
pKa (strongest basic) -3.3 ChemAxon
Physiological Charge -2 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Glucarate dehydratase : in Escherichia coli (strain K12)