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Showing Compound N-gamma-L-Glutamyl-L-isoleucine (FDB000482)

Record Information
Version1.0
Creation date2010-04-08 22:04:35 UTC
Update date2019-11-26 02:54:52 UTC
Primary IDFDB000482
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-gamma-L-Glutamyl-L-isoleucine
DescriptionN-gamma-L-Glutamyl-L-isoleucine, also known as N-γ-L-glutamyl-L-isoleucine, 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-isoleucine is a very strong basic compound (based on its pKa). N-gamma-L-Glutamyl-L-isoleucine has been detected, but not quantified in, several different foods, such as garden onions, onion-family vegetables, pulses, and soft-necked garlics. This could make N-gamma-L-glutamyl-L-isoleucine a potential biomarker for the consumption of these foods.
CAS Number23632-83-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility6.55 g/LALOGPS
logP-2.6ALOGPS
logP-2.5ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.97ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity62.18 m³·mol⁻¹ChemAxon
Polarizability26.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H20N2O5
IUPAC name2-(4-amino-4-carboxybutanamido)-3-methylpentanoic acid
InChI IdentifierInChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-8(14)5-4-7(12)10(15)16/h6-7,9H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)
InChI KeySNCKGJWJABDZHI-UHFFFAOYSA-N
Isomeric SMILESCCC(C)C(NC(=O)CCC(N)C(O)=O)C(O)=O
Average Molecular Weight260.2869
Monoisotopic Molecular Weight260.13722176
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
  • Isoleucine or derivatives
  • N-acyl-alpha-amino acid
  • 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
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-gamma-L-Glutamyl-L-isoleucine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fsl-9850000000-ca56bdac188955377403Spectrum
Predicted GC-MSN-gamma-L-Glutamyl-L-isoleucine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ri-9543000000-00aea73d31869ad0e3c8Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-2790000000-9da60891137ed0ab09282016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-6920000000-3b73bbbe33739ccf65a32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9400000000-65c70e51acabeb565e092016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-0390000000-25bca19336a9c45b5d6a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05o4-2970000000-7ba3b77fdfa5bc3ae83e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-075c-9400000000-82f1b9203e7526a1f4ec2016-08-03View Spectrum
NMRNot Available
ChemSpider ID13512624
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID14253342
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11170
CRC / DFC (Dictionary of Food Compounds) IDBCT94-S:BCT95-T
EAFUS IDNot Available
Dr. Duke IDGAMMA-L-GLUTAMYL-ISOLEUCINE
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
Garden onionExpected but not quantifiedNot AvailableDUKE, DFC CODES
Garden onion (var.)Expected but not quantifiedNot AvailableDFC CODES
Green onionExpected but not quantifiedNot AvailableDFC CODES
Red onionExpected but not quantifiedNot AvailableDFC CODES
Soft-necked garlicExpected but not quantifiedNot AvailableDUKE
Welsh onionExpected but not quantifiedNot AvailableDFC CODES
Showing 1 to 6 of 6 entries
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).