Showing metabocard for Glutamylvaline (BMDB0063881)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:28:00 UTC
Update Date2020-04-22 15:55:42 UTC
BMDB IDBMDB0063881
Secondary Accession Numbers
  • BMDB63881
Metabolite Identification
Common NameGlutamylvaline
DescriptionGlutamylvaline, also known as alpha-glu-val or e-V dipeptide, 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 Glutamylvaline.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
alpha-Glu-valChEBI
Glutamyl-valineChEBI
L-alpha-Glu-L-valChEBI
L-Glu-L-valChEBI
L-Glutamyl-L-valineChEBI
a-Glu-valGenerator
Α-glu-valGenerator
L-a-Glu-L-valGenerator
L-Α-glu-L-valGenerator
Α-L-glu-L-valHMDB
Α-glutamylvalineHMDB
Α-L-glutamyl-L-valineHMDB
L-Α-glutamyl-L-valineHMDB
N-Α-glutamylvalineHMDB
N-Α-L-glutamyl-L-valineHMDB
N-L-Α-glutamylvalineHMDB
N-L-Α-glutamyl-L-valineHMDB
alpha-L-Glu-L-valHMDB
alpha-GlutamylvalineHMDB
alpha-L-Glutamyl-L-valineHMDB
L-alpha-Glutamyl-L-valineHMDB
N-alpha-GlutamylvalineHMDB
N-alpha-L-Glutamyl-L-valineHMDB
N-L-alpha-GlutamylvalineHMDB
N-L-alpha-Glutamyl-L-valineHMDB
NSC 334345HMDB
Glu-valHMDB
N-GlutamylvalineHMDB
N-L-Glutamyl-L-valineHMDB
Glutamic acid valine dipeptideHMDB
Glutamate valine dipeptideHMDB
Glutamic acid-valine dipeptideHMDB
Glutamate-valine dipeptideHMDB
e-V DipeptideHMDB
EV dipeptideHMDB
GlutamylvalineHMDB, ChEBI
Chemical FormulaC10H18N2O5
Average Molecular Weight246.2603
Monoisotopic Molecular Weight246.121571696
IUPAC Name(4S)-4-amino-4-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}butanoic acid
Traditional Name(4S)-4-amino-4-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}butanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1
InChI KeySITLTJHOQZFJGG-XPUUQOCRSA-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
  • Valine or derivatives
  • 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
  • N-acyl-amine
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Amino acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • 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-3ALOGPS
logP-3.1ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.43ChemAxon
pKa (Strongest Basic)8.45ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity57.58 m³·mol⁻¹ChemAxon
Polarizability24.68 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, Positivesplash10-0udi-5910000000-dd206506b861529c598aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-7932000000-595f11ef6b35decd47d8View 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, Positivesplash10-0fb9-0390000000-fc60f6b4840884b6e83bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uki-9730000000-5f2ae69e6f8b9b6f1decView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-7fd20ef70cf9ada32371View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-0190000000-c60caad92d79605d6dbdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fvj-2980000000-10ae3625f985d16042dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ba-8900000000-f1ca76cd02d3da89f5adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-015a-1960000000-f9006730da0729f9edc1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-4900000000-c37cd1f5d5d59f336494View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-5b26ce5e030ae3c3279bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0290000000-db6b00543f1b7512cb99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-8425065a485b241e2404View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9500000000-e7692717f665a97bc5afView 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 IDHMDB0028832
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111873
KNApSAcK IDNot Available
Chemspider ID5360697
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6992567
PDB IDNot Available
ChEBI ID68846
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available