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Showing Compound N-gamma-L-Glutamyl-D-alanine (FDB015169)

Record Information
Version1.0
Creation date2010-04-08 22:11:41 UTC
Update date2019-11-26 03:11:14 UTC
Primary IDFDB015169
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-gamma-L-Glutamyl-D-alanine
DescriptionN-gamma-L-Glutamyl-D-alanine, also known as N-γ-L-glutamyl-D-alanine, 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-D-alanine has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make N-gamma-L-glutamyl-D-alanine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-gamma-L-Glutamyl-D-alanine.
CAS Number5875-41-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility12.9 g/LALOGPS
logP-3.4ALOGPS
logP-3.8ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.93ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity48.59 m³·mol⁻¹ChemAxon
Polarizability20.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H14N2O5
IUPAC name2-amino-4-[(1-carboxyethyl)carbamoyl]butanoic acid
InChI IdentifierInChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChI KeyWQXXXVRAFAKQJM-UHFFFAOYSA-N
Isomeric SMILESCC(NC(=O)CCC(N)C(O)=O)C(O)=O
Average Molecular Weight218.2072
Monoisotopic Molecular Weight218.090271568
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
  • N-acyl-alpha amino acid or derivatives
  • Alanine or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • N-acyl-amine
  • Fatty amide
  • Fatty acid
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Carboxylic acid
  • Primary aliphatic amine
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-gamma-L-Glutamyl-D-alanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fnc-8910000000-660f1afd454cc433546fSpectrum
Predicted GC-MSN-gamma-L-Glutamyl-D-alanine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9540000000-62c854b559b58d69a365Spectrum
Predicted GC-MSN-gamma-L-Glutamyl-D-alanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xr-2940000000-948d6e9385d8023289372016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05br-6900000000-5f1480e854581ee716782016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9200000000-58a633696455e707016d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0690000000-92c8a111979eb46fa59f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06dj-2930000000-1156c919eda2b8e49fae2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0076-9200000000-737e76bca1d968721a2a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-1900000000-491b535e4d4e3214438c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9100000000-51f9fd3eeccf33a98c1c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-9000000000-d6a5f92f606e802c70be2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000x-9330000000-8674f1f30751437e8bf92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9300000000-a9c7516230cc6b7166c12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053u-9100000000-bb369086fe31b624af6c2021-09-22View Spectrum
NMRNot Available
ChemSpider ID4327750
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5154674
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36301
CRC / DFC (Dictionary of Food Compounds) IDBCT57-J:JYJ72-U
EAFUS IDNot Available
Dr. Duke IDNot Available
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
Processing...
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