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Showing Compound L-gamma-Glutamyl-S-allylthio-L-cysteine (FDB017895)

Record Information
Version1.0
Creation date2010-04-08 22:13:22 UTC
Update date2019-11-26 03:15:24 UTC
Primary IDFDB017895
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameL-gamma-Glutamyl-S-allylthio-L-cysteine
DescriptionL-gamma-Glutamyl-S-allylthio-L-cysteine 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. L-gamma-Glutamyl-S-allylthio-L-cysteine has been detected, but not quantified in, several different foods, such as garden onion (var.), garlics (Allium sativum), red onion, welsh onions (Allium fistulosum), and green onion. This could make L-gamma-glutamyl-S-allylthio-L-cysteine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-gamma-Glutamyl-S-allylthio-L-cysteine.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility3.25 g/LALOGPS
logP-2.2ALOGPS
logP-2.5ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)1.71ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity78.23 m³·mol⁻¹ChemAxon
Polarizability31.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H18N2O5S2
IUPAC name2-amino-4-{[1-carboxy-2-(prop-2-en-1-yldisulfanyl)ethyl]carbamoyl}butanoic acid
InChI IdentifierInChI=1S/C11H18N2O5S2/c1-2-5-19-20-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,7-8H,1,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)
InChI KeyVTEHWEWRSAXLHY-UHFFFAOYSA-N
Isomeric SMILESNC(CCC(=O)NC(CSSCC=C)C(O)=O)C(O)=O
Average Molecular Weight322.401
Monoisotopic Molecular Weight322.065713076
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
  • Cysteine or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Amino acid or derivatives
  • Carboxamide group
  • Allyl sulfur compound
  • Amino acid
  • Dialkyldisulfide
  • Organic disulfide
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Amine
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Primary amine
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-MSL-gamma-Glutamyl-S-allylthio-L-cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9130000000-d1b675429168e402bf6dSpectrum
Predicted GC-MSL-gamma-Glutamyl-S-allylthio-L-cysteine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00g3-9223100000-ebaf2f8fb53e36db02d5Spectrum
Predicted GC-MSL-gamma-Glutamyl-S-allylthio-L-cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSL-gamma-Glutamyl-S-allylthio-L-cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0adi-3597000000-f6d6136c7f185d1a87732015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9880000000-2e1f4e98fadcaa835c882015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9410000000-e181bf5a14d9ddaaa0fc2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uk9-2789000000-8f429a02d6f8427658392015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9260000000-a775bfa1b36a126ec7fd2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9700000000-b8869c79db7bcfe4d6242015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dj-1298000000-a332b0c07ced903532812021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0089-2950000000-cec5b79100088f8653fe2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-9300000000-ef77da11145d41f86fef2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-005a-0980000000-dd11214f5727c56dee522021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0940000000-4daf1320cd61cbea07ac2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-0da6064b1c633b11416e2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDLBP93-W:LBP94-X
EAFUS IDNot Available
Dr. Duke IDGAMMA-L-GLUTAMYL-S-ALLYL-MERCAPTO-CYSTEINE|GAMMA-GLUTAMYL-S-ALLYL-MERCAPTOCYSTEINE
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).