gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine (CHEM032026)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:05:30 UTC
Update Date2016-11-09 01:19:23 UTC
Accession NumberCHEM032026
Identification
Common Namegamma-L-Glutamyl-gamma-L-glutamyl-L-methionine
ClassSmall Molecule
Descriptiongamma-L-Glutamyl-gamma-L-glutamyl-L-methionine is found in pulses. gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine is isolated from the seeds of Phaseolus radiatus var. typicus.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
g-L-Glutamyl-g-L-glutamyl-L-methionineGenerator
Γ-L-glutamyl-γ-L-glutamyl-L-methionineGenerator
2-Amino-4-[(1-carboxy-3-{[1-carboxy-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]butanoateHMDB
2-Amino-4-[(1-carboxy-3-{[1-carboxy-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]butanoateHMDB
2-Amino-4-[(1-carboxy-3-{[1-carboxy-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]butanoic acidHMDB
Chemical FormulaC15H25N3O8S
Average Molecular Mass407.439 g/mol
Monoisotopic Mass407.136 g/mol
CAS Registry Number41515-84-8
IUPAC Name2-amino-4-[(1-carboxy-3-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}propyl)carbamoyl]butanoic acid
Traditional Name2-amino-4-[(1-carboxy-3-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}propyl)carbamoyl]butanoic acid
SMILESCSCCC(NC(=O)CCC(NC(=O)CCC(N)C(O)=O)C(O)=O)C(O)=O
InChI IdentifierInChI=1S/C15H25N3O8S/c1-27-7-6-10(15(25)26)18-12(20)5-3-9(14(23)24)17-11(19)4-2-8(16)13(21)22/h8-10H,2-7,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26)
InChI KeyOGZNUDJBIAOLAA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Gamma-glutamyl alpha-amino acid
  • Glutamine or derivatives
  • Methionine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Tricarboxylic acid or derivatives
  • Thia fatty acid
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Thioether
  • Dialkylthioether
  • Sulfenyl compound
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Organosulfur compound
  • Amine
  • Organic oxygen compound
  • Primary 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 Solubility1.45 g/LALOGPS
logP-2.7ALOGPS
logP-4.2ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.92ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area196.12 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity93.76 m³·mol⁻¹ChemAxon
Polarizability40.3 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03e9-3549000000-222f92b4dfa5f21939a9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00fr-8132394000-92aa008a7200a8cf3990Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01r5-0439100000-39cda5e6306769773843Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0hi2-1946000000-f91f72b1dd53577f69e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f92-4912000000-a08eac683a4ec1b63c20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4j-6219400000-d6c645e23d13f52d5a4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9214000000-41223a6f51380dedcd04Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9300000000-27bfa0dd949e3bd5a46dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fu-0019400000-3906c29e0bbd5f149223Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-2679100000-58dde09c5d7f9c1bea13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f89-4900000000-e27a89bb7727c99eca34Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0004900000-ac0e3197b711b3a61adaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-6792100000-3f8dd7e8a3d3f5509329Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-7920000000-636cbbbe5b7eda88e536Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDHMDB0038674
FooDB IDFDB018078
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014630
ChEBI ID169374
PubChem Compound ID131752419
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.