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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 10:04:48 UTC
Update Date2021-09-24 10:04:48 UTC
HMDB IDHMDB0304477
Secondary Accession NumbersNone
Metabolite Identification
Common NameS-sulfanylglutathione
DescriptionS-sulfanylglutathione is a member of the class of compounds known as oligopeptides. Oligopeptides are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. S-sulfanylglutathione is slightly soluble (in water) and a moderately acidic compound (based on its pKa). S-sulfanylglutathione can be found in a number of food items such as oil-seed camellia, apple, rapini, and angelica, which makes S-sulfanylglutathione a potential biomarker for the consumption of these food products.
Structure
Thumb
Synonyms
ValueSource
S-SulphanylglutathioneGenerator
Chemical FormulaC10H13N3O6S2
Average Molecular Weight335.35
Monoisotopic Molecular Weight335.025126079
IUPAC Name[1-carboxylato-3-({1-[(carboxylatomethyl)carbamoyl]-2-disulfanylethyl}carbamoyl)propyl]azaniumyl
Traditional Name(1-carboxylato-3-{[1-(carboxylatomethylcarbamoyl)-2-disulfanylethyl]carbamoyl}propyl)ammonio
CAS Registry NumberNot Available
SMILES
[N+]C(CCC(=O)NC(CSS)C(=O)NCC([O-])=O)C([O-])=O
InChI Identifier
InChI=1S/C10H15N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/q+1/p-2
InChI KeyPRJBNAOAEBCNEG-UHFFFAOYSA-L
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 peptide
  • Glutamine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Cysteine or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • N-acyl-amine
  • Fatty acyl
  • Fatty amide
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid salt
  • Carboxylic acid
  • Sulfenyl compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-sulfanylglutathione 10V, Negative-QTOFsplash10-00di-4189000000-d89f36e84688e97e5a8d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-sulfanylglutathione 20V, Negative-QTOFsplash10-00xu-5493000000-be1d76859f26275536ff2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-sulfanylglutathione 40V, Negative-QTOFsplash10-0006-9400000000-6a2682a8f8280cb220b12019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031159
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available