Showing metabocard for N-gamma-Glutamylglutamine (BMDB0064154)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:43:59 UTC
Update Date2020-04-22 15:57:25 UTC
BMDB IDBMDB0064154
Secondary Accession Numbers
  • BMDB64154
Metabolite Identification
Common NameN-gamma-Glutamylglutamine
DescriptionN-gamma-Glutamylglutamine, also known as L-γ-glutamyl-L-glutamine or bis-g-glutamylamine, 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. N-gamma-Glutamylglutamine, with regard to humans, has been found to be associated with several diseases such as schizophrenia, iron deficiency, hyperammonemia, and crohn's disease; N-gamma-glutamylglutamine has also been linked to the inborn metabolic disorder gamma-glutamyltransferase deficiency. Based on a literature review very few articles have been published on N-gamma-Glutamylglutamine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
N-g-GlutamylglutamineGenerator
N-Γ-glutamylglutamineGenerator
Bis-g-glutamylamineHMDB
Bis-γ-glutamylamineHMDB
Γ-glu-GLNHMDB
Γ-L-glu-L-GLNHMDB
Γ-glutamylglutamineHMDB
Γ-L-glutamyl-L-glutamineHMDB
L-Γ-glutamyl-L-glutamineHMDB
N-L-Γ-glutamylglutamineHMDB
N-L-Γ-glutamyl-L-glutamineHMDB
gamma-Glu-GLNHMDB
gamma-L-Glu-L-GLNHMDB
gamma-GlutamylglutamineHMDB
gamma-L-Glutamyl-L-glutamineHMDB
L-gamma-Glutamyl-L-glutamineHMDB
N-L-gamma-GlutamylglutamineHMDB
N-L-gamma-Glutamyl-L-glutamineHMDB
(2S)-2-Amino-4-{[(4S)-4-amino-4-carboxybutanoyl]-C-hydroxycarbonimidoyl}butanoateHMDB
N-gamma-GlutamylglutamineHMDB
Chemical FormulaC10H17N3O6
Average Molecular Weight275.261
Monoisotopic Molecular Weight275.111735279
IUPAC Name(2S)-2-amino-5-[(4S)-4-amino-4-carboxybutanamido]-5-oxopentanoic acid
Traditional Name(2S)-2-amino-5-[(4S)-4-amino-4-carboxybutanamido]-5-oxopentanoic acid
CAS Registry NumberNot Available
SMILES
N[C@@H](CCC(=O)NC(=O)CC[C@H](N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C10H17N3O6/c11-5(9(16)17)1-3-7(14)13-8(15)4-2-6(12)10(18)19/h5-6H,1-4,11-12H2,(H,16,17)(H,18,19)(H,13,14,15)/t5-,6-/m0/s1
InChI KeyFCWNOQOVMGNKNG-WDSKDSINSA-N
Chemical Taxonomy
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
  • L-alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • N-acyl-amine
  • Carboxylic acid imide
  • Dicarboximide
  • Carboxylic acid imide, n-unsubstituted
  • Amino acid
  • Carboxylic acid
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.9ALOGPS
logP-7ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)1.64ChemAxon
pKa (Strongest Basic)9.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area172.81 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity61.32 m³·mol⁻¹ChemAxon
Polarizability26.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-003r-0590000000-2f7edd0cd4abe6907109View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-2940000000-5bed090f9875142a4953View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-9300000000-61d8fdac4c7d6aff98dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-f078bebea2b6c00a7d74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05i1-1790000000-3b508fc276d3694311f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0097-9400000000-b7441b7b8a4a9964ba1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0290000000-99396c0028ecbb7b0ca6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0095-4930000000-acd1804eadd5e8e8a248View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-73a1125188ceb3b81e39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0059-0590000000-c5b072b1e9bd0f91b095View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-5890000000-ec1d27970ca72d2c87c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-4900000000-191f43f1a3eb287abf3eView in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0029147
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112145
KNApSAcK IDNot Available
Chemspider ID19986705
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21122973
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available