Record Information
Version1.0
Creation date2010-04-08 22:04:36 UTC
Update date2020-02-24 19:10:08 UTC
Primary IDFDB000524
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameL-4-Hydroxyglutamine
DescriptionL-4-Hydroxyglutamine belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. L-4-Hydroxyglutamine has been detected, but not quantified in, milk (cow) and root vegetables. This could make L-4-hydroxyglutamine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-4-Hydroxyglutamine.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility7.3 g/LALOGPS
logP-3.4ALOGPS
logP-6.8ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)-3ChemAxon
pKa (Strongest Basic)12.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.63 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.5 m³·mol⁻¹ChemAxon
Polarizability14.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H10N2O4
IUPAC name2-amino-4-hydroxy-4-(C-hydroxycarbonimidoyl)butanoic acid
InChI IdentifierInChI=1S/C5H10N2O4/c6-2(5(10)11)1-3(8)4(7)9/h2-3,8H,1,6H2,(H2,7,9)(H,10,11)
InChI KeyVTJRNXQBJNWLRA-UHFFFAOYSA-N
Isomeric SMILESNC(CC(O)C(O)=N)C(O)=O
Average Molecular Weight162.1439
Monoisotopic Molecular Weight162.064056818
Classification
Description Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamine and derivatives
Alternative Parents
Substituents
  • Glutamine or derivatives
  • Alpha-amino acid
  • Short-chain hydroxy acid
  • Fatty amide
  • Fatty acyl
  • Fatty acid
  • 1,3-aminoalcohol
  • Carboxamide group
  • Amino acid
  • Secondary alcohol
  • Primary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSL-4-Hydroxyglutamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9100000000-b2cf05a62fd249bafad4Spectrum
Predicted GC-MSL-4-Hydroxyglutamine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-8957000000-ee11bf9c034eef767e37Spectrum
Predicted GC-MSL-4-Hydroxyglutamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-1900000000-643a8275ff67e77a5b802015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v4j-6900000000-3d5def5b65bab3bef65e2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9100000000-7f32d4b14c21f028da512015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3900000000-afe6fce26fadba9ff15b2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9600000000-8499011934647658af852015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9000000000-fd04ab593f558438c0ba2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01b9-6900000000-64de4ace1898da438f372021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-8900000000-0891de5f3dc70b3af9e12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dm-9100000000-e56f9facc72ab02af18a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-0d434594f6bbe6f72c452021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-592e312fd63d62b70a4e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-90726b17dc36e29c52992021-09-22View Spectrum
NMRNot Available
ChemSpider ID13488647
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 IDHMDB29424
CRC / DFC (Dictionary of Food Compounds) IDBDF55-W:BDF56-X
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
Milk (Cow)Expected but not quantifiedNot Available28342601
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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