Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:49:28 UTC
Update Date2021-09-26 22:57:36 UTC
HMDB IDHMDB0247733
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-(Glutathion-S-yl)acetaminophen
Description3-(Glutathion-S-yl)acetaminophen 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. Based on a literature review a significant number of articles have been published on 3-(Glutathion-S-yl)acetaminophen. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(glutathion-s-yl)acetaminophen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(Glutathion-S-yl)acetaminophen 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
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-5-[(1-hydroxyethylidene)amino]phenyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoateHMDB
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-5-[(1-hydroxyethylidene)amino]phenyl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoateHMDB
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-5-[(1-hydroxyethylidene)amino]phenyl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acidHMDB
Chemical FormulaC18H24N4O8S
Average Molecular Weight456.47
Monoisotopic Molecular Weight456.131484923
IUPAC Name2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-[(5-acetamido-2-hydroxyphenyl)sulfanyl]ethyl}carbamoyl)butanoic acid
Traditional Name2-amino-4-{[1-(carboxymethylcarbamoyl)-2-[(5-acetamido-2-hydroxyphenyl)sulfanyl]ethyl]carbamoyl}butanoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)NC1=CC(SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(O)C=C1
InChI Identifier
InChI=1S/C18H24N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30)
InChI KeyVFNAXGMNFCUWCI-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 peptide
  • Glutamine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Cysteine or derivatives
  • Alpha-amino acid
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Acetanilide
  • N-acetylarylamine
  • Anilide
  • Aryl thioether
  • Thiophenol ether
  • N-arylamide
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkylarylthioether
  • Benzenoid
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Acetamide
  • Amino acid or derivatives
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Primary amine
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Primary aliphatic amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 IDNot Available
Chemspider ID14982478
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12518950
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 ]