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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-01 03:24:07 UTC
Update Date2021-09-26 22:48:59 UTC
HMDB IDHMDB0242531
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2R)-2-Acetamido-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
Description(2R)-2-Acetamido-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid 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. Based on a literature review very few articles have been published on (2R)-2-Acetamido-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r)-2-acetamido-3-[[(2r)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R)-2-Acetamido-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid 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
(2R)-2-Acetamido-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]propanoateGenerator
(2R)-2-Acetamido-3-[[(2R)-2-acetamido-2-carboxyethyl]disulphanyl]propanoateGenerator
(2R)-2-Acetamido-3-[[(2R)-2-acetamido-2-carboxyethyl]disulphanyl]propanoic acidGenerator
Chemical FormulaC10H16N2O6S2
Average Molecular Weight324.37
Monoisotopic Molecular Weight324.044978591
IUPAC Name3-[(2-carboxy-2-acetamidoethyl)disulfanyl]-2-acetamidopropanoic acid
Traditional Name3-[(2-carboxy-2-acetamidoethyl)disulfanyl]-2-acetamidopropanoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)NC(CSSCC(NC(C)=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C10H16N2O6S2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18)
InChI KeyYTPQSLLEROSACP-UHFFFAOYSA-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
  • Dicarboxylic acid or derivatives
  • Acetamide
  • Carboxamide group
  • Organic disulfide
  • Secondary carboxylic acid amide
  • Dialkyldisulfide
  • Sulfenyl compound
  • Carboxylic acid
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00001407
Chemspider ID270635
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound306129
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 ]