Showing metabocard for gamma-Glutamylarginine (BMDB0064152)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:43:52 UTC
Update Date2020-04-22 15:57:24 UTC
BMDB IDBMDB0064152
Secondary Accession Numbers
  • BMDB64152
Metabolite Identification
Common Namegamma-Glutamylarginine
Descriptiongamma-Glutamylarginine, also known as γ-L-glutamyl-L-arginine or γ-glu-arg, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on gamma-Glutamylarginine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
g-GlutamylarginineGenerator
Γ-glutamylarginineGenerator
Γ-glu-argHMDB
Γ-L-glu-L-argHMDB
Γ-L-glutamyl-L-arginineHMDB
L-Γ-glutamyl-L-arginineHMDB
N2-Γ-glutamylarginineHMDB
N2-L-Γ-glutamylarginineHMDB
N2-L-Γ-glutamyl-L-arginineHMDB
gamma-Glu-argHMDB
gamma-L-Glu-L-argHMDB
gamma-L-Glutamyl-L-arginineHMDB
L-gamma-Glutamyl-L-arginineHMDB
N2-gamma-GlutamylarginineHMDB
N2-L-gamma-GlutamylarginineHMDB
N2-L-gamma-Glutamyl-L-arginineHMDB
N2-Γ-L-glutamyl-L-arginineHMDB
N2-gamma-L-Glutamyl-L-arginineHMDB
(2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-5-carbamimidamidopentanoateHMDB
gamma-GlutamylarginineHMDB
Chemical FormulaC11H21N5O5
Average Molecular Weight303.3149
Monoisotopic Molecular Weight303.154268807
IUPAC Name(2S)-2-[(4S)-4-amino-4-carboxybutanamido]-5-carbamimidamidopentanoic acid
Traditional Name(2S)-2-[(4S)-4-amino-4-carboxybutanamido]-5-carbamimidamidopentanoic acid
CAS Registry NumberNot Available
SMILES
N[C@@H](CCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C11H21N5O5/c12-6(9(18)19)3-4-8(17)16-7(10(20)21)2-1-5-15-11(13)14/h6-7H,1-5,12H2,(H,16,17)(H,18,19)(H,20,21)(H4,13,14,15)/t6-,7-/m0/s1
InChI KeyAKAHWGGIUSJNNM-BQBZGAKWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Gamma-glutamyl alpha-amino acid
  • Glutamine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • L-alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acid
  • Fatty acyl
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Guanidine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Carboxylic acid
  • Primary amine
  • Organic oxide
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • 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-3.6ALOGPS
logP-6.3ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)1.89ChemAxon
pKa (Strongest Basic)12.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area191.62 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity82.01 m³·mol⁻¹ChemAxon
Polarizability30.12 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, Positivesplash10-0pbi-1291000000-18b4d15c3bdebba9e9b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08i4-4890000000-c6b2379bb1829b45090dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9400000000-390fd5c2fb03a8f6e3f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-115c-1093000000-2d6e6557dbe104cffd64View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-4290000000-8ada01680f39ea17a846View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-ae281ff2b3d647d138cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ue9-1379000000-a1208ff08e30f7846332View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001l-3491000000-4b9f931d23c7c4ba578eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-27f16df7e10be9ecbe97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0149000000-35015296b5cc2acdccdfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bwi-2950000000-c417820ec45383649fd1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9300000000-71da8687651745944a4cView 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 IDHMDB0029143
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112143
KNApSAcK IDNot Available
Chemspider ID19519819
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20719180
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available