Record Information
Version1.0
Creation date2011-09-21 00:23:13 UTC
Update date2015-10-09 22:32:42 UTC
Primary IDFDB023009
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Ketoglutaric acid oxime
Descriptionalpha-Ketoglutaric acid oxime, also known as a-ketoglutarate oxime, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. alpha-Ketoglutaric acid oxime is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number2211-15-6
Structure
Thumb
Synonyms
SynonymSource
a-Ketoglutarate oximeGenerator
a-Ketoglutaric acid oximeGenerator
alpha-Ketoglutarate oximeGenerator
Α-ketoglutarate oximeGenerator
Α-ketoglutaric acid oximeGenerator
2-(hydroxyimino)- Pentanedioatehmdb
2-(hydroxyimino)- Pentanedioic acidhmdb
2-oxime-(8CI)-2-oxoglutaratehmdb
2-oxime-(8CI)-2-oxoglutaric acidhmdb
Alpha-Ketoglutaric acid oximehmdb
oxime-(6CI,7CI)-2-oxoglutaratehmdb
oxime-(6CI,7CI)-2-oxoglutaric acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility7.35 g/LALOGPS
logP-0.66ALOGPS
logP-0.1ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)3.08ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area107.19 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.7 m³·mol⁻¹ChemAxon
Polarizability13.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H7NO5
IUPAC name2-(hydroxyimino)pentanedioic acid
InChI IdentifierInChI=1S/C5H7NO5/c7-4(8)2-1-3(6-11)5(9)10/h11H,1-2H2,(H,7,8)(H,9,10)
InChI KeyRSXBEVMDACDZRB-UHFFFAOYSA-N
Isomeric SMILESON=C(CCC(O)=O)C(O)=O
Average Molecular Weight161.1128
Monoisotopic Molecular Weight161.032422339
Classification
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Ketoxime
  • Oxime
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider ID20171636
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID13012726
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02467
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference