(gamma-Glutamyl-gamma-glutamyl)-S-methylcysteine (CHEM032753)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:40:38 UTC
Update Date2016-11-09 01:20:46 UTC
Accession NumberCHEM032753
Identification
Common Name(gamma-Glutamyl-gamma-glutamyl)-S-methylcysteine
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-4-{[(1S)-1-carboxy-2-(methylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoateGenerator
(2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-4-{[(1S)-1-carboxy-2-(methylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}butanoateGenerator
(2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-4-{[(1S)-1-carboxy-2-(methylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acidGenerator
Chemical FormulaC14H23N3O8S
Average Molecular Mass393.410 g/mol
Monoisotopic Mass393.121 g/mol
CAS Registry Number102148-93-6
IUPAC Name(2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-4-{[(1S)-1-carboxy-2-(methylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid
Traditional Name(2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-4-{[(1S)-1-carboxy-2-(methylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid
SMILES[H][C@](N)(CCC(O)=N[C@@]([H])(CCC(O)=N[C@]([H])(CSC)C(O)=O)C(O)=O)C(O)=O
InChI IdentifierInChI=1S/C14H23N3O8S/c1-26-6-9(14(24)25)17-11(19)5-3-8(13(22)23)16-10(18)4-2-7(15)12(20)21/h7-9H,2-6,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t7-,8-,9+/m0/s1
InChI KeyGKIHDWYFYBDIIK-XHNCKOQMSA-N
Chemical Taxonomy
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
  • Cysteine or derivatives
  • L-alpha-amino acid
  • Alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Amino acid
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Carboxylic acid
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP-2.5ALOGPS
logP-2.8ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)1.93ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area203.1 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity90.09 m³·mol⁻¹ChemAxon
Polarizability37.89 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0339000000-4020b7e4a72b7b56bd7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-4967000000-3057158a2f11887af7d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01qi-7921000000-d2ac3e026a61ae772c2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9018000000-11855a59f0980bdae17dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9126000000-7ff17d5f51cb5f4d3394Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9200000000-f18ea0501b5fe3077606Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available