Back to Compounds

N-gamma-L-Glutamyl-L-valine (FDB000483)

Record Information
Version1.0
Creation date2010-04-08 22:04:35 UTC
Update date2019-11-26 02:54:52 UTC
Primary IDFDB000483
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-gamma-L-Glutamyl-L-valine
DescriptionN-gamma-L-Glutamyl-L-valine, also known as N-γ-L-glutamyl-L-valine, 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. N-gamma-L-Glutamyl-L-valine is a very strong basic compound (based on its pKa). N-gamma-L-Glutamyl-L-valine has been detected, but not quantified in, a few different foods, such as garden onions, onion-family vegetables, and soft-necked garlics. This could make N-gamma-L-glutamyl-L-valine a potential biomarker for the consumption of these foods.
CAS Number2746-34-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility9.02 g/LALOGPS
logP-2.9ALOGPS
logP-2.9ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)2.1ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity57.58 m³·mol⁻¹ChemAxon
Polarizability24.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18N2O5
IUPAC name2-amino-4-[(1-carboxy-2-methylpropyl)carbamoyl]butanoic acid
InChI IdentifierInChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-7(13)4-3-6(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)
InChI KeyAQAKHZVPOOGUCK-UHFFFAOYSA-N
Isomeric SMILESCC(C)C(NC(=O)CCC(N)C(O)=O)C(O)=O
Average Molecular Weight246.2603
Monoisotopic Molecular Weight246.121571696
Classification
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
  • Gamma-glutamyl alpha-amino acid
  • Glutamine or derivatives
  • N-acyl-alpha-amino acid
  • Valine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • Methyl-branched fatty acid
  • N-acyl-amine
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Carboxylic acid
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 48.77%; H 7.37%; N 11.38%; O 32.48%DFC
Melting PointMp 207°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D 0 (c, 2.4 in H2O)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-gamma-L-Glutamyl-L-valine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0kal-7930000000-507fed66413073c3ee46Spectrum
Predicted GC-MSN-gamma-L-Glutamyl-L-valine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fu-9243000000-beee8a944991b06d075dSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0390000000-cd966e1ca72b9302b9f12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f9t-2960000000-7615d8192bc2d2cd6ab92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9400000000-8df88192931935dea27e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gba-2790000000-790da2e69865d03492f12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0lk9-6930000000-c62dc31559ce5a8636bd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0600-9400000000-a1bcf477397125a5e3822016-08-03View Spectrum
NMRNot Available
ChemSpider ID4476497
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5317736
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11172
CRC / DFC (Dictionary of Food Compounds) IDBCV14-E:BCV17-H
EAFUS IDNot Available
Dr. Duke IDGAMMA-L-GLUTAMYL-L-VALINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).