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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:48:35 UTC
Update Date2022-09-22 17:44:21 UTC
HMDB IDHMDB0250707
Secondary Accession NumbersNone
Metabolite Identification
Common NameCysteine-glutathione disulfide
DescriptionCysteine-glutathione disulfide belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review a significant number of articles have been published on Cysteine-glutathione disulfide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cysteine-glutathione disulfide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cysteine-glutathione disulfide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
Cysteine-glutathione disulphideGenerator
Chemical FormulaC13H22N4O8S2
Average Molecular Weight426.46
Monoisotopic Molecular Weight426.087906032
IUPAC Name2-amino-4-({2-[(2-amino-3,3-dihydroxypropyl)sulfanyl]-1-[(carboxymethyl)carbamoyl]-2-sulfanylideneethyl}carbamoyl)butanoic acid
Traditional Name2-amino-4-({2-[(2-amino-3,3-dihydroxypropyl)sulfanyl]-1-(carboxymethylcarbamoyl)-2-sulfanylideneethyl}carbamoyl)butanoic acid
CAS Registry NumberNot Available
SMILES
NC(CSC(=S)C(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)O
InChI Identifier
InChI=1S/C13H22N4O8S2/c14-5(11(22)23)1-2-7(18)17-9(10(21)16-3-8(19)20)13(26)27-4-6(15)12(24)25/h5-6,9,12,24-25H,1-4,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)
InChI KeyGNTARDAHCXNJEX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Amino acid or derivatives
  • Dithiocarboxylic acid ester
  • Amino acid
  • Carbodithioic ester
  • Carbonyl hydrate
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Dithiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Amine
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Primary amine
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
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
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21428961
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78301986
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]