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Showing Compound gamma-Glutamyl-S-methylcysteine sulfoxide (FDB008547)

Record Information
Version1.0
Creation date2010-04-08 22:08:08 UTC
Update date2020-02-24 19:10:55 UTC
Primary IDFDB008547
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namegamma-Glutamyl-S-methylcysteine sulfoxide
Descriptiongamma-Glutamyl-S-methylcysteine sulfoxide belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. gamma-Glutamyl-S-methylcysteine sulfoxide has been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), onion-family vegetables, garlics (Allium sativum), red onion, and garden onion (var.). This could make gamma-glutamyl-S-methylcysteine sulfoxide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on gamma-Glutamyl-S-methylcysteine sulfoxide.
CAS Number1187-84-4
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility23.3 g/LALOGPS
logP-2ALOGPS
logP-5.6ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)1.41ChemAxon
pKa (Strongest Basic)9.11ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area146.79 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity62.68 m³·mol⁻¹ChemAxon
Polarizability26.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H16N2O6S
IUPAC name2-amino-4-[(1-carboxy-2-methanesulfinylethyl)carbamoyl]butanoic acid
InChI IdentifierInChI=1S/C9H16N2O6S/c1-18(17)4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)
InChI KeyMQEBEBZYRKXMDL-UHFFFAOYSA-N
Isomeric SMILESCS(=O)CC(NC(=O)CCC(N)C(O)=O)C(O)=O
Average Molecular Weight280.298
Monoisotopic Molecular Weight280.072906944
Classification
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Sulfoxide
  • Amino acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Sulfinyl compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Amine
  • Primary amine
  • Organic oxide
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSgamma-Glutamyl-S-methylcysteine sulfoxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ffc-9850000000-945c6cf1d8ec8452df66Spectrum
Predicted GC-MSgamma-Glutamyl-S-methylcysteine sulfoxide, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05g0-9526100000-480dd59cf04ca3dd41b4Spectrum
Predicted GC-MSgamma-Glutamyl-S-methylcysteine sulfoxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-0590000000-efd91598473688e0524d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-2940000000-1f2cf27562df84e2fcc12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zmr-7900000000-b5ba5e863533d29199702016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-5290000000-8b746597726c0b1f15a02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9120000000-63c87ade7f0c567b73ce2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9300000000-69a8c62c609ef9db3d612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-5970000000-383585d214745d40b9f12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9400000000-e9d89932b889a945d6ad2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9300000000-de69bfd38f58112d24132021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00r2-0930000000-7c19a68f8336394bdf2f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9200000000-0e075e6ce541a404b22a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-9000000000-5ed6544fca64e0f46d1a2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID13894651
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31863
CRC / DFC (Dictionary of Food Compounds) IDDQD34-O:DNB74-V
EAFUS IDNot Available
Dr. Duke IDGAMMA-L-GLUTAMYL-S-METHYL-L-CYSTEINE-SULFOXIDE|GAMMA-GLUTAMYL-S-METHYLCYSTEINE-SULFOXIDE
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).