Record Information
Version1.0
Creation date2020-04-20 17:30:10 UTC
Update date2020-04-21 18:02:21 UTC
Primary IDFDB112179
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameA-Ketoglutaric acid oxime
DescriptionA-Ketoglutaric acid oxime, also known as a-ketoglutarate oxime or 2-oxime-(8ci)-2-oxoglutarate, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. A-Ketoglutaric acid oxime has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make a-ketoglutaric acid oxime a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on A-Ketoglutaric acid oxime.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
a-Ketoglutarate 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
(2E)-2-(Hydroxyimino)pentanedioateHMDB
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 name(2E)-2-(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)/b6-3+
InChI KeyRSXBEVMDACDZRB-ZZXKWVIFSA-N
Isomeric SMILESO\N=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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSA-Ketoglutaric acid oxime, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00kf-9700000000-5b68d14aefb4495a7c23Spectrum
Predicted GC-MSA-Ketoglutaric acid oxime, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00y0-9740000000-ec798e8f29f01f1bb847Spectrum
Predicted GC-MSA-Ketoglutaric acid oxime, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSA-Ketoglutaric acid oxime, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-0900000000-cbe03c2f3f7159c84f47Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0229-9300000000-2f48a3637bf6f93b0a4fSpectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-004i-9100000000-0e3c81c755b2c6bbfa17Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-a167f1a381e6ad56c282Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-010d-9800000000-5a86d57b066f20c266ddSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00b9-9000000000-f6df3f8c6961761cf535Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-76962cbc4d6f6c76c617Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014v-8900000000-b3e90a09becd81b192a6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9200000000-70e887624a19f39d7f6bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-1900000000-983465a642f7d2572fbcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-9300000000-6307fdf0004668afe167Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-92f229cf7d2f7ffd21cfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kb-9600000000-6019fef8199a8149e3f6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9200000000-66de1dbc6e6d433d84aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-ab74eca8e41c17224950Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
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