Showing metabocard for Glutamylglutamic acid (BMDB0063870)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:27:22 UTC
Update Date2020-04-22 15:55:38 UTC
BMDB IDBMDB0063870
Secondary Accession Numbers
  • BMDB63870
Metabolite Identification
Common NameGlutamylglutamic acid
DescriptionGlutamylglutamic acid, also known as glutamylglutamate or H-glu-glu-OH, 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 Glutamylglutamic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
H-Glu-glu-OHChEBI
H-L-Glu-L-glu-OHChEBI
L-Glu-L-gluChEBI
L-alpha-Glutamyl-L-glutamic acidKegg
Glu-gluKegg
L-a-Glutamyl-L-glutamateGenerator
L-a-Glutamyl-L-glutamic acidGenerator
L-alpha-Glutamyl-L-glutamateGenerator
L-Α-glutamyl-L-glutamateGenerator
L-Α-glutamyl-L-glutamic acidGenerator
GlutamylglutamateGenerator
E-EHMDB
EEHMDB
Glutamyl-glutamateHMDB
Dipotassium glutamyl-glutamateHMDB
Α-glu-gluHMDB
Α-L-glu-L-gluHMDB
Α-glutamylglutamic acidHMDB
Α-glutamylglutamateHMDB
Α-L-glutamyl-L-glutamic acidHMDB
Α-L-glutamyl-L-glutamateHMDB
N-Α-glutamylglutamic acidHMDB
N-Α-glutamylglutamateHMDB
N-Α-L-glutamyl-L-glutamic acidHMDB
N-Α-L-glutamyl-L-glutamateHMDB
N-L-Α-glutamylglutamic acidHMDB
N-L-Α-glutamylglutamateHMDB
N-L-Α-glutamyl-L-glutamic acidHMDB
N-L-Α-glutamyl-L-glutamateHMDB
alpha-Glu-gluHMDB
alpha-L-Glu-L-gluHMDB
alpha-Glutamylglutamic acidHMDB
alpha-GlutamylglutamateHMDB
alpha-L-Glutamyl-L-glutamic acidHMDB
alpha-L-Glutamyl-L-glutamateHMDB
N-alpha-Glutamylglutamic acidHMDB
N-alpha-GlutamylglutamateHMDB
N-alpha-L-Glutamyl-L-glutamic acidHMDB
N-alpha-L-Glutamyl-L-glutamateHMDB
N-L-alpha-Glutamylglutamic acidHMDB
N-L-alpha-GlutamylglutamateHMDB
N-L-alpha-Glutamyl-L-glutamic acidHMDB
N-L-alpha-Glutamyl-L-glutamateHMDB
NSC 335983HMDB
L-Glutamyl-L-glutamic acidHMDB
L-Glutamyl-L-glutamateHMDB
N-Glutamylglutamic acidHMDB
N-GlutamylglutamateHMDB
N-L-Glutamyl-L-glutamic acidHMDB
N-L-Glutamyl-L-glutamateHMDB
Glutamyl-glutamic acidHMDB
Glutamic acid glutamic acid dipeptideHMDB
Glutamic acid glutamate dipeptideHMDB
Glutamate glutamic acid dipeptideHMDB
Glutamate glutamate dipeptideHMDB
Glutamic acid-glutamic acid dipeptideHMDB
Glutamic acid-glutamate dipeptideHMDB
Glutamate-glutamic acid dipeptideHMDB
Glutamate-glutamate dipeptideHMDB
e-e DipeptideHMDB
EE dipeptideHMDB
Glutamylglutamic acidHMDB
Chemical FormulaC10H16N2O7
Average Molecular Weight276.245
Monoisotopic Molecular Weight276.095750863
IUPAC Name(2S)-2-[(2S)-2-amino-4-carboxybutanamido]pentanedioic acid
Traditional NameGlu-Glu
CAS Registry NumberNot Available
SMILES
N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChI KeyKOSRFJWDECSPRO-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
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Tricarboxylic acid or derivatives
  • Amino fatty acid
  • Fatty acyl
  • Fatty amide
  • N-acyl-amine
  • Amino acid
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid
  • Organic nitrogen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-3.2ALOGPS
logP-4.4ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.06ChemAxon
pKa (Strongest Basic)8.45ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area167.02 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity59.38 m³·mol⁻¹ChemAxon
Polarizability25.56 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 GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_3_14) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("Glutamylglutamic acid,3TMS,#14" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-0290000000-76b789646173b61ed4faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f8i-4970000000-9cbad1bd6a593035540eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9300000000-c460156bc684004a5950View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0190000000-9e3e25b27b6eaae65830View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06wa-0690000000-09030e2b5ebbd40e2268View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fba-4910000000-db01f4f48d03bf0d4e22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f8a-0920000000-4dbb3cdf72ae961079edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-3900000000-773fed8aba0fea7bc9ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbi-9400000000-624328f5413180d57a67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0290000000-6690f6055df71580c04eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fba-0910000000-d126ee750486e2c9abbaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-4900000000-4210137e804fe4f7a7a8View 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, 1000 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, 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
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0028818
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111863
KNApSAcK IDNot Available
Chemspider ID388598
KEGG Compound IDC01425
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439500
PDB IDNot Available
ChEBI ID5390
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available