Showing metabocard for Glutamylisoleucine (BMDB0063873)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:27:32 UTC
Update Date2020-04-22 15:55:39 UTC
BMDB IDBMDB0063873
Secondary Accession Numbers
  • BMDB63873
Metabolite Identification
Common NameGlutamylisoleucine
DescriptionGlutamylisoleucine, also known as alpha-glu-ile or E-I, 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 Glutamylisoleucine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(2S,3S)-2-[(2S)-2-Amino-4-carboxybutanamido]-3-methylpentanoic acidChEBI
(4S)-4-Amino-5-{[(1S,2S)-1-carboxy-2-methylbutyl]amino}-5-oxopentanoic acidChEBI
alpha-Glu-ileChEBI
alpha-GlutamylisoleucineChEBI
alpha-L-Glu-L-ileChEBI
alpha-L-Glutamyl-L-isoleucineChEBI
E-IChEBI
EIChEBI
Glutamic acid isoleucine dipeptideChEBI
N-GlutamylisoleucineChEBI
(2S,3S)-2-[(2S)-2-Amino-4-carboxybutanamido]-3-methylpentanoateGenerator
(4S)-4-Amino-5-{[(1S,2S)-1-carboxy-2-methylbutyl]amino}-5-oxopentanoateGenerator
a-Glu-ileGenerator
Α-glu-ileGenerator
a-GlutamylisoleucineGenerator
Α-glutamylisoleucineGenerator
a-L-Glu-L-ileGenerator
Α-L-glu-L-ileGenerator
a-L-Glutamyl-L-isoleucineGenerator
Α-L-glutamyl-L-isoleucineGenerator
Glutamate isoleucine dipeptideGenerator
e-I dipeptideHMDB
EI dipeptideHMDB
Glu-ileHMDB
Glutamate-isoleucine dipeptideHMDB
L-Glutamyl-L-isoleucineHMDB
L-Α-glutamyl-L-isoleucineHMDB
N-Α-glutamylisoleucineHMDB
N-Α-L-glutamyl-L-isoleucineHMDB
N-L-Α-glutamylisoleucineHMDB
N-L-Α-glutamyl-L-isoleucineHMDB
L-alpha-Glutamyl-L-isoleucineHMDB
N-alpha-GlutamylisoleucineHMDB
N-alpha-L-Glutamyl-L-isoleucineHMDB
N-L-alpha-GlutamylisoleucineHMDB
N-L-alpha-Glutamyl-L-isoleucineHMDB
L-Glu-L-ileHMDB
N-L-Glutamyl-L-isoleucineHMDB
Glutamyl-isoleucineHMDB
Glutamic acid-isoleucine dipeptideHMDB
(2S,3S)-2-{[(2S)-2-amino-4-carboxy-1-hydroxybutylidene]amino}-3-methylpentanoateHMDB
GlutamylisoleucineHMDB, ChEBI
Chemical FormulaC11H20N2O5
Average Molecular Weight260.29
Monoisotopic Molecular Weight260.137221752
IUPAC Name(2S,3S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-methylpentanoic acid
Traditional Name(2S,3S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-10(16)7(12)4-5-8(14)15/h6-7,9H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t6-,7-,9-/m0/s1
InChI KeySNFUTDLOCQQRQD-ZKWXMUAHSA-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
  • Isoleucine 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
  • Amino fatty acid
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • N-acyl-amine
  • Fatty acyl
  • Fatty acid
  • Carboxamide group
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxylic acid
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • 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-2.7ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.44ChemAxon
pKa (Strongest Basic)8.45ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity62.18 m³·mol⁻¹ChemAxon
Polarizability26.35 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, Positivesplash10-0006-1390000000-3763a27f1e3815273248View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f80-9740000000-b979de1d68e6471a45e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-afb66943b7a790d51f33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-0190000000-5f23616ab1cf75055db4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05o4-1970000000-e8abbef818f774388f05View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-8900000000-ed7ded04b8fb7568c0fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0690000000-18a712c6b929a22d6e02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-5910000000-cf5c399eefe781e6e7c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbi-9200000000-cd980e352bf3a250f073View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4l-0190000000-ff8510e432ec06c936bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2920000000-f9a018834cbe56d5298fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06rx-9700000000-b597cb1f56e0a81bdb11View 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 IDHMDB0028822
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111866
KNApSAcK IDNot Available
Chemspider ID7989605
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9813855
PDB IDNot Available
ChEBI ID141436
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available