Hexuronic acid, 4-deoxy-5-keto-
Basic information
- CAS
116696-68-5- Standard SMILES
O=CC(O)C(O)CC(=O)C(=O)O- InChIKey
IMUGYKFHMJLTOU-UHFFFAOYSA-N- Molecular formula
- C6H8O6
- Average molar mass
- 176.12 g/mol
- Monoisotopic mass
- 176.03208797
Overview
5-Dehydro-4-deoxy-D-glucuronate is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Names & identifiers
- Preferred name
- Hexuronic acid, 4-deoxy-5-keto-
- IUPAC
- 4,5-dihydroxy-2,6-dioxohexanoic acid
- English name
- 4-Deoxy-5-keto-hexuronic acid
- Molecular formula
- C6H8O6
- Molecular weight
- 176.12
Names & synonyms
Hexuronic acid, 4-deoxy-5-keto-116696-68-54-Deoxyhex-5-ulosuronic acidSCHEMBL12521707DTXSID5013039154-Deoxy-5-keto-hexuronic acidHexuronic acid, 4-deoxy-5-keto- (6CI)
Database identifiers
- CAS
116696-68-5- PubChem CID
- 440207
- DTXSID
DTXSID501303915
Properties
Computed structural properties
- XLogP
- -2.1
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- Boiling point
- 396.7 · 396.7±21.0 °C(Predicted)
- Density
- 1.566 · 1.566±0.06 g/cm3(Predicted)
- pka
- 2.4 · 2.40±0.54(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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