Showing metabocard for Tryptophyl-Gamma-glutamate (BMDB0064109)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:41:19 UTC
Update Date2020-04-22 15:57:08 UTC
BMDB IDBMDB0064109
Secondary Accession Numbers
  • BMDB64109
Metabolite Identification
Common NameTryptophyl-Gamma-glutamate
DescriptionTryptophyl-Gamma-glutamate, also known as W-ge dipeptide or tryptophyl-g-glutamic acid, 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. Based on a literature review very few articles have been published on Tryptophyl-Gamma-glutamate.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Tryptophyl-g-glutamateGenerator
Tryptophyl-g-glutamic acidGenerator
Tryptophyl-gamma-glutamic acidGenerator
Tryptophyl-γ-glutamateGenerator
Tryptophyl-γ-glutamic acidGenerator
L-Tryptophyl-L-gamma-glutamateHMDB
TRP-GGluHMDB
Tryptophan gamma-glutamate dipeptideHMDB
Tryptophan-gamma-glutamate dipeptideHMDB
Tryptophylgamma-glutamateHMDB
W-GE dipeptideHMDB
WGE dipeptideHMDB
2-Amino-4-{[2-amino-3-(1H-indol-3-yl)propanoyl]-C-hydroxycarbonimidoyl}butanoateHMDB
Chemical FormulaC16H20N4O4
Average Molecular Weight332.3544
Monoisotopic Molecular Weight332.148455148
IUPAC Name2-amino-5-[2-amino-3-(1H-indol-3-yl)propanamido]-5-oxopentanoic acid
Traditional Name2-amino-5-[2-amino-3-(1H-indol-3-yl)propanamido]-5-oxopentanoic acid
CAS Registry NumberNot Available
SMILES
NC(CCC(=O)NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O
InChI Identifier
InChI=1S/C16H20N4O4/c17-11(16(23)24)5-6-14(21)20-15(22)12(18)7-9-8-19-13-4-2-1-3-10(9)13/h1-4,8,11-12,19H,5-7,17-18H2,(H,23,24)(H,20,21,22)
InChI KeyFNGTUNXVLUYBPN-UHFFFAOYSA-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 amide
  • Triptan
  • Alpha-amino acid
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Aralkylamine
  • N-acyl-amine
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Carboxylic acid imide, n-unsubstituted
  • Carboxylic acid imide
  • Dicarboximide
  • Amino acid
  • Carboxylic acid
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Amine
  • Primary aliphatic amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Primary amine
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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-1.3ALOGPS
logP-2.6ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)1.97ChemAxon
pKa (Strongest Basic)9.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area151.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity86.23 m³·mol⁻¹ChemAxon
Polarizability34.06 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-0a4i-4920000000-8fa0366133db654419dfView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0kh9-9858000000-495a975d871dc83307a8View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0kui-0955000000-9611cd22edfd4716f7a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pbl-1920000000-8c7fb123b4a2724f797cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-4900000000-e37551fdb4100043d7e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0119000000-8abecf4766e8381851caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w5j-3976000000-aab41da57d74876e5d3aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00du-9710000000-5c8d97ae0322de0e0039View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01q9-0209000000-0914b83258c055bd588cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0203-5941000000-92ae0d0ac270bda94d0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-5900000000-21fbc70d42fa5f834399View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01c0-0279000000-362cc82feaf766290070View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05gr-0950000000-afc516e5f01f4989dfe7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0536-2900000000-c04277e302372f531d9bView 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 IDHMDB0029097
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112101
KNApSAcK IDNot Available
Chemspider ID35032828
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750788
PDB IDNot Available
ChEBI ID175248
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available