Showing metabocard for Glutamylserine (BMDB0063877)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:27:46 UTC
Update Date2020-04-22 15:55:41 UTC
BMDB IDBMDB0063877
Secondary Accession Numbers
  • BMDB63877
Metabolite Identification
Common NameGlutamylserine
DescriptionGlutamylserine, also known as alpha-glu-ser or E-S, 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 Glutamylserine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
alpha-Glu-serChEBI
alpha-GlutamylserineChEBI
E-SChEBI
ESChEBI
L-Glu-L-serChEBI
a-Glu-serGenerator
Α-glu-serGenerator
a-GlutamylserineGenerator
Α-glutamylserineGenerator
e-S DipeptideHMDB
ES dipeptideHMDB
Glu-serHMDB
Glutamate serine dipeptideHMDB
Glutamate-serine dipeptideHMDB
L-Glutamyl-L-serineHMDB
Α-L-glu-L-serHMDB
Α-L-glutamyl-L-serineHMDB
L-Α-glutamyl-L-serineHMDB
N-Α-glutamylserineHMDB
N-Α-L-glutamyl-L-serineHMDB
N-L-Α-glutamylserineHMDB
N-L-Α-glutamyl-L-serineHMDB
alpha-L-Glu-L-serHMDB
alpha-L-Glutamyl-L-serineHMDB
L-alpha-Glutamyl-L-serineHMDB
N-alpha-GlutamylserineHMDB
N-alpha-L-Glutamyl-L-serineHMDB
N-L-alpha-GlutamylserineHMDB
N-L-alpha-Glutamyl-L-serineHMDB
N-GlutamylserineHMDB
N-L-Glutamyl-L-serineHMDB
Glutamyl-serineHMDB
Glutamic acid serine dipeptideHMDB
Glutamic acid-serine dipeptideHMDB
GlutamylserineHMDB, ChEBI
Chemical FormulaC8H14N2O6
Average Molecular Weight234.208
Monoisotopic Molecular Weight234.085186179
IUPAC Name(4S)-4-amino-4-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}butanoic acid
Traditional Name(4S)-4-amino-4-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}butanoic acid
CAS Registry NumberNot Available
SMILES
N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(O)=O
InChI Identifier
InChI=1S/C8H14N2O6/c9-4(1-2-6(12)13)7(14)10-5(3-11)8(15)16/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1
InChI KeyUQHGAYSULGRWRG-WHFBIAKZSA-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 or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Serine or derivatives
  • Alpha-amino acid or derivatives
  • Amino fatty acid
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Fatty acid
  • Hydroxy acid
  • Fatty acyl
  • N-acyl-amine
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Primary amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Amine
  • Primary aliphatic amine
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen 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-3.6ALOGPS
logP-5.1ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)3.11ChemAxon
pKa (Strongest Basic)8.45ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area149.95 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.13 m³·mol⁻¹ChemAxon
Polarizability21.68 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, Positivesplash10-014i-1690000000-12bdd77ba3ce2078efc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-8920000000-2a3b52471b6b4d372e2aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-fd2c7a38d03428014c2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00m0-0590000000-7e013ef10f20fd9b53f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2930000000-933f6a28d2a96b640aa2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbi-9600000000-15e2ba3b626d5337c4f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-3930000000-7c4331efa54cdee65d58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ka9-9300000000-758e950fd86b25cb9306View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-f936d2b14ca4806b0ac4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0490000000-5db40a750aeb02714042View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0umi-6910000000-a6d043f352644254210cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9100000000-43c899255fb5b075e2e5View 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, 1000 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, 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
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0028828
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111870
KNApSAcK IDNot Available
Chemspider ID5363587
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6995653
PDB IDNot Available
ChEBI ID73509
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available