Showing metabocard for Leucyl-Glutamate (BMDB0063963)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:32:43 UTC
Update Date2020-04-22 15:56:13 UTC
BMDB IDBMDB0063963
Secondary Accession Numbers
  • BMDB63963
Metabolite Identification
Common NameLeucyl-Glutamate
DescriptionLeucyl-Glutamate, also known as L-e dipeptide or leu-glu, 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 Leucyl-Glutamate.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Leucyl-glutamic acidGenerator
L-e DipeptideHMDB
L-Leucyl-L-glutamateHMDB
LE dipeptideHMDB
Leu-gluHMDB
Leucine glutamate dipeptideHMDB
Leucine-glutamate dipeptideHMDB
LeucylglutamateHMDB
2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]pentanedioateHMDB
Chemical FormulaC11H20N2O5
Average Molecular Weight260.29
Monoisotopic Molecular Weight260.137221752
IUPAC Name2-(2-amino-4-methylpentanamido)pentanedioic acid
Traditional NameL-glutamic acid, N-L-leucyl-
CAS Registry NumberNot Available
SMILES
CC(C)CC(N)C(=O)NC(CCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C11H20N2O5/c1-6(2)5-7(12)10(16)13-8(11(17)18)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)
InChI KeyNFNVDJGXRFEYTK-UHFFFAOYSA-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
  • Leucine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • N-acyl-amine
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Fatty acyl
  • Secondary carboxylic acid amide
  • Carboxylic acid salt
  • Amino acid
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid
  • Organic nitrogen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organooxygen compound
  • Primary amine
  • Organic zwitterion
  • Organic salt
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • 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-2.7ALOGPS
logP-2.8ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.38ChemAxon
pKa (Strongest Basic)8.43ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity62.26 m³·mol⁻¹ChemAxon
Polarizability26.52 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, Positivesplash10-01ox-2290000000-1cbb343f85aba0fadb41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gbi-9730000000-5704bf445d67c805c608View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap0-9100000000-5d32e726911b81794e85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0190000000-85285a042435cfa2ab07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05ow-0950000000-8a9ca5dc0ba237031583View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0m2a-5900000000-9e1eeb3661293488d506View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2790000000-eb83b287c0a3113f1b9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001a-6910000000-70177a9b2b75cd4ad231View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-007c-9100000000-b773096e3763eb6b0cf7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-0290000000-2e63f00fedb3bdf3c8f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ufr-0900000000-757fc24e945fc36af832View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9700000000-1d39ded0f132cd641ff6View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0028928
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111955
KNApSAcK IDNot Available
Chemspider ID4424891
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5259589
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available