Record Information
Version1.0
Creation date2011-09-21 00:17:55 UTC
Update date2019-11-26 03:21:05 UTC
Primary IDFDB022686
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Keto-glutaramic acid
Description2-Keto-glutaramic acid, also known as 2-ketoglutaramate, belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. 2-Keto-glutaramic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Keto-glutaramic acid exists in all living species, ranging from bacteria to humans. 2-Keto-glutaramic acid has been detected, but not quantified in, milk (cow). This could make 2-keto-glutaramic acid a potential biomarker for the consumption of these foods.
CAS Number18465-19-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility26.7 g/LALOGPS
logP-1.4ALOGPS
logP-0.92ChemAxon
logS-0.74ALOGPS
pKa (Strongest Acidic)2.97ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.71 m³·mol⁻¹ChemAxon
Polarizability12.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H7NO4
IUPAC name4-carbamoyl-2-oxobutanoic acid
InChI IdentifierInChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)
InChI KeyCOJBGNAUUSNXHX-UHFFFAOYSA-N
Isomeric SMILESNC(=O)CCC(=O)C(O)=O
Average Molecular Weight145.1134
Monoisotopic Molecular Weight145.037507717
Classification
Description Belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassShort-chain keto acids and derivatives
Direct ParentShort-chain keto acids and derivatives
Alternative Parents
Substituents
  • Short-chain keto acid
  • Alpha-keto acid
  • Fatty acyl
  • Fatty amide
  • Alpha-hydroxy ketone
  • Carboxamide group
  • Primary carboxylic acid amide
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Keto-glutaramic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f6x-9300000000-364f00f83f2890864bf3Spectrum
Predicted GC-MS2-Keto-glutaramic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uk9-9600000000-f15721df49885ecdf65eSpectrum
Predicted GC-MS2-Keto-glutaramic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-2eb098e06d8301b0bce62015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06w9-6900000000-d802d6bf63187e0b97142015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-0aaaa6f3f4d3183b6b212015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-c4ab5bdf984680f199002015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f96-9800000000-6a2a8c2f9da457c041c22015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-76ca31bd526f5a4086c82015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udl-5900000000-bfedace6bca6e06634442021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-0a497925699a662492312021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-90726b17dc36e29c52992021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fbc-6900000000-a420c6f7f5db4cb581652021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ac3-9100000000-e9bdcc615e9a7032177c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k97-9000000000-02445ea4ef20f8ea72fb2021-09-24View Spectrum
NMRNot Available
ChemSpider ID47
ChEMBL IDNot Available
KEGG Compound IDC00940
Pubchem Compound ID48
Pubchem Substance IDNot Available
ChEBI ID16769
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01552
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
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference