EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:133435 - S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine

ChEBI IDCHEBI:133435
ChEBI NameS-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine
Stars
ASCII NameS-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine
DefinitionAn S-substituted N-acetyl-L-cysteine in which the S-substitutuent is specified as 5-acetamido-2-hydroxyphenyl.
Last Modified27 September 2016
SubmitterSteve
DownloadsMolfile
FormulaC13H16N2O5S
Net Charge0
Average Mass312.347
Monoisotopic Mass312.07799
SMILESCC(=O)Nc1ccc(O)c(SC[C@H](NC(C)=O)C(=O)O)c1
InChIInChI=1S/C13H16N2O5S/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/t10-/m0/s1
InChIKeyDVPRQNKJGQEICH-JTQLQIEISA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) - PubMed (6833497)
Homo sapiens (ncbitaxon:9606) - PubMed (2087153)
Roles Classification
Biological Roles:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
rat metabolite  Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus).
ChEBI Ontology
Outgoing Relation(s)
S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine (CHEBI:133435) has functional parent paracetamol (CHEBI:46195)
S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine (CHEBI:133435) has role drug metabolite (CHEBI:49103)
S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine (CHEBI:133435) has role human urinary metabolite (CHEBI:84087)
S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine (CHEBI:133435) has role rat metabolite (CHEBI:86264)
S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine (CHEBI:133435) is a S-substituted N-acetyl-L-cysteine (CHEBI:47911)
S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine (CHEBI:133435) is a acetamides (CHEBI:22160)
S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine (CHEBI:133435) is a organic sulfide (CHEBI:16385)
S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine (CHEBI:133435) is a phenols (CHEBI:33853)
S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine (CHEBI:133435) is conjugate acid of S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate (CHEBI:133438)
Incoming Relation(s)
S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate (CHEBI:133438) is conjugate base of S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine (CHEBI:133435)
IUPAC Name 
S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine
Synonyms  Source
acetaminophen N-acetyl-L-cysteine conjugateChEBI
paracetamol N-acetyl-L-cysteine conjugateChEBI
N-acetyl-L-cysteine S-acetaminophen conjugateChEBI
3-(N-acetyl-L-cystein-S-yl)acetaminophenChEBI
N-acetyl-L-cysteine S-paracetamol conjugateChEBI
Acetaminophen mercapturateChemIDplus
Registry NumbersSources
Reaxys:8395991Reaxys
CAS:52372-86-8ChemIDplus
Citations