Showing metabocard for Glutamylglutamine (BMDB0063869)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:27:18 UTC
Update Date2020-04-22 15:55:38 UTC
BMDB IDBMDB0063869
Secondary Accession Numbers
  • BMDB63869
Metabolite Identification
Common NameGlutamylglutamine
DescriptionGlutamylglutamine, also known as alpha-glu-GLN or EQ, 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 a significant number of articles have been published on Glutamylglutamine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(2S)-2-[(2S)-2-Amino-4-carboxybutanamido]-4-carbamoylbutanoic acidChEBI
(2S)-5-Amino-2-{[(2S)-2-amino-4-carboxybutanoyl]amino}-5-oxopentanoic acidChEBI
alpha-Glu-GLNChEBI
alpha-GlutamylglutamineChEBI
alpha-L-Glu-L-GLNChEBI
alpha-L-Glutamyl-L-glutamineChEBI
E-QChEBI
EQChEBI
EQ dipeptideChEBI
Glutamate glutamine dipeptideChEBI
Glutamic acid glutamine dipeptideChEBI
L-Glutamyl-L-glutamineChEBI
L-GlutamylglutamineChEBI
N(2)-alpha-L-Glutamyl-L-glutamineChEBI
N(2)-L-Glutamyl-L-glutamineChEBI
(2S)-2-[(2S)-2-Amino-4-carboxybutanamido]-4-carbamoylbutanoateGenerator
(2S)-5-Amino-2-{[(2S)-2-amino-4-carboxybutanoyl]amino}-5-oxopentanoateGenerator
a-Glu-GLNGenerator
Α-glu-GLNGenerator
a-GlutamylglutamineGenerator
Α-glutamylglutamineGenerator
a-L-Glu-L-GLNGenerator
Α-L-glu-L-GLNGenerator
a-L-Glutamyl-L-glutamineGenerator
Α-L-glutamyl-L-glutamineGenerator
N(2)-a-L-Glutamyl-L-glutamineGenerator
N(2)-Α-L-glutamyl-L-glutamineGenerator
e-Q DipeptideHMDB
Glu-GLNHMDB
Glutamate-glutamine dipeptideHMDB
L-Α-glutamyl-L-glutamineHMDB
N2-Α-glutamylglutamineHMDB
N2-Α-L-glutamyl-L-glutamineHMDB
N2-L-Α-glutamylglutamineHMDB
N2-L-Α-glutamyl-L-glutamineHMDB
L-alpha-Glutamyl-L-glutamineHMDB
N2-alpha-GlutamylglutamineHMDB
N2-alpha-L-Glutamyl-L-glutamineHMDB
N2-L-alpha-GlutamylglutamineHMDB
N2-L-alpha-Glutamyl-L-glutamineHMDB
L-Glu-L-GLNHMDB
N2-GlutamylglutamineHMDB
N2-L-Glutamyl-L-glutamineHMDB
Glutamyl-glutamineHMDB
Glutamic acid-glutamine dipeptideHMDB
(2S)-2-{[(2S)-2-amino-4-carboxy-1-hydroxybutylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoateHMDB
GlutamylglutamineHMDB, ChEBI
Chemical FormulaC10H17N3O6
Average Molecular Weight275.261
Monoisotopic Molecular Weight275.111735279
IUPAC Name(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-4-carbamoylbutanoic acid
Traditional Name(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-4-carbamoylbutanoic acid
CAS Registry NumberNot Available
SMILES
N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
InChI Identifier
InChI=1S/C10H17N3O6/c11-5(1-4-8(15)16)9(17)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,17)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChI KeyMGHKSHCBDXNTHX-WDSKDSINSA-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
  • Glutamic acid or derivatives
  • Glutamine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • N-acyl-l-glutamine
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Amino fatty acid
  • N-acyl-amine
  • Fatty acyl
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • Amino acid
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Carboxylic acid
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary aliphatic 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-5.2ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.24ChemAxon
pKa (Strongest Basic)8.45ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area172.81 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity61.2 m³·mol⁻¹ChemAxon
Polarizability25.96 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, Negativesplash10-05fr-0190000000-574e0b17983cc28d64a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bwd-3790000000-51d06244909db9f95ceaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9500000000-80e66f2083aa2c725333View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0190000000-dd5ebf1b3b26d7525a05View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-1920000000-0cba88d1d02f7550a883View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9700000000-b4dbfeeb9d948141c830View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0290000000-1e4fb495490657d5804dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-4970000000-db086b30c57cea45c4b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-a4d7aac03835b2de96ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-003r-0950000000-d9537b65fcbc0d03dbeaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-4920000000-7e91f49f15317137e5ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9300000000-3a563f89655345ab4ba2View 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, 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
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
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0028817
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111862
KNApSAcK IDNot Available
Chemspider ID8347091
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10171586
PDB IDNot Available
ChEBI ID141435
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available