Basic information
- CAS
1069-03-0- Standard SMILES
O=C(O)C(=O)CC(O)C(O)C(O)C(O)CO- InChIKey
KYQCXUMVJGMDNG-UHFFFAOYSA-N- Molecular formula
- C8H14O8
- Average molar mass
- 238.19 g/mol
- Monoisotopic mass
- 238.0688674
Overview
3-Deoxy-D-manno-octulosonate is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Names & identifiers
- Preferred name
- 2-Keto-3-deoxyoctonate
- IUPAC
- 4,5,6,7,8-pentahydroxy-2-oxooctanoic acid
- English name
- 2-keto-3-deoxyoctonate
- Molecular formula
- C8H14O8
- Molecular weight
- 238.19
Names & synonyms
1069-03-02-Keto-3-deoxyoctonateKDO cpdRefChem:87756GlyTouCan:G81361BXG81361BX4,5,6,7,8-pentahydroxy-2-oxooctanoic acid2-Octulosonic acid, 3-deoxy-3-Deoxyoctulosonic acid3-deoxyoct-2-ulosonic acid3-Deoxy-D-mannoctulosonate3-Deoxy-D-mannooctulosonate
Show more names
2-keto-3-deoxyoctanoic acid
3-Deoxy-2-octulosonic acid2-Keto-3-deoxyoctulosonic acidSCHEMBL22654543DTXSID209101722-Keto-3-deoxy-D-manno-octonic acid3-Deoxy-alpha-D-manno-2-octulosonic acid
Database identifiers
- CAS
1069-03-0- PubChem CID
- 817
- DTXSID
DTXSID20910172
Properties
Computed structural properties
- XLogP
- -3.6
- Topological polar surface area
- 156 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Boiling point
- 621.7 · 621.7±55.0 °C(Predicted)
- Density
- 1.684 · 1.684±0.06 g/cm3(Predicted)
- pka
- 2.42 · 2.42±0.54(Predicted)
- FDA UNII
- 96 OG89F · ZWK96OG89F
Chemistry & industry
Suppliers1 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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