Showing metabocard for gamma-Glutamylasparagine (BMDB0064153)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:43:56 UTC
Update Date2020-04-22 15:57:24 UTC
BMDB IDBMDB0064153
Secondary Accession Numbers
  • BMDB64153
Metabolite Identification
Common Namegamma-Glutamylasparagine
Descriptiongamma-Glutamylasparagine, also known as ge-N dipeptide or γ-L-glutamyl-L-asparagine, belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on gamma-Glutamylasparagine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
g-GlutamylasparagineGenerator
Γ-glutamylasparagineGenerator
gamma-Glutamate asparagine dipeptideHMDB
gamma-Glutamate-asparagine dipeptideHMDB
GE-N dipeptideHMDB
GEN dipeptideHMDB
GGlu-asnHMDB
L-gamma-Glutamyl-L-asparagineHMDB
Γ-glu-asnHMDB
Γ-L-glu-L-asnHMDB
Γ-L-glutamyl-L-asparagineHMDB
L-Γ-glutamyl-L-asparagineHMDB
N2-Γ-glutamylasparagineHMDB
N2-L-Γ-glutamylasparagineHMDB
N2-L-Γ-glutamyl-L-asparagineHMDB
gamma-Glu-asnHMDB
gamma-L-Glu-L-asnHMDB
gamma-L-Glutamyl-L-asparagineHMDB
N2-gamma-GlutamylasparagineHMDB
N2-L-gamma-GlutamylasparagineHMDB
N2-L-gamma-Glutamyl-L-asparagineHMDB
N2-Γ-L-glutamyl-L-asparagineHMDB
N2-gamma-L-Glutamyl-L-asparagineHMDB
(2S)-2-Amino-4-{[(1S)-1-carboxy-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}butanoateHMDB
gamma-GlutamylasparagineHMDB
Chemical FormulaC9H15N3O6
Average Molecular Weight261.234
Monoisotopic Molecular Weight261.096085215
IUPAC Name(2S)-2-amino-4-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}butanoic acid
Traditional Name(2S)-2-amino-4-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}butanoic acid
CAS Registry NumberNot Available
SMILES
N[C@@H](CCC(=O)N[C@@H](CC(N)=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C9H15N3O6/c10-4(8(15)16)1-2-7(14)12-5(9(17)18)3-6(11)13/h4-5H,1-3,10H2,(H2,11,13)(H,12,14)(H,15,16)(H,17,18)/t4-,5-/m0/s1
InChI KeyLLBCGXFFHNCCQC-WHFBIAKZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Acyl-homoserine
  • Acyl-l-homoserine
  • Alpha-amino acid
  • L-alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Amino acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Primary amine
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • 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-3.6ALOGPS
logP-5.3ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.68ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area172.81 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity56.44 m³·mol⁻¹ChemAxon
Polarizability23.77 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 GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0490000000-8d44d4c22f9acd42edc3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-3940000000-f73e14f49e3443e6020dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9400000000-14d4f2b319d501c0371cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dl-0190000000-293f89b7cf81de90467cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-7980000000-e7da406b6cb33f92dd3dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-6f5cb4444f32e9ba1bcbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-1490000000-c802f7405aa8be6b273cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-5910000000-8bfd2e97e6a930119d11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9100000000-a63ebcbde84f988a834cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ox-0790000000-3fdb4e493a6ddbd94118View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-4910000000-98354ac056419fe6632fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-300e4a8c1bd79f1bbe4eView in MoNA
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 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, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 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 IDHMDB0029144
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112144
KNApSAcK IDNot Available
Chemspider ID74854307
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801686
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available