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CHEBI:165887 - N-acetyl-S-phenyl-L-cysteine

ChEBI IDCHEBI:165887
ChEBI NameN-acetyl-S-phenyl-L-cysteine
Stars
ASCII NameN-acetyl-S-phenyl-L-cysteine
DefinitionThe S-phenyl derivative of N-acetyl-L-cysteine. It is a urinary metabolite of benzene and used as a biomarker to assess benzene exposure.
Last Modified10 February 2023
SubmitterMetaboLights
DownloadsMolfile
FormulaC11H13NO3S
Net Charge0
Average Mass239.296
Monoisotopic Mass239.06161
SMILESCC(=O)N[C@@H](CSc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
InChIKeyCICOZWHZVMOPJS-JTQLQIEISA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) Urine (NCIT:C13283) PubMed (32203622)
Roles Classification
Biological Role:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
Application:
biomarker  A substance used as an indicator of a biological state.
ChEBI Ontology
Outgoing Relation(s)
N-acetyl-S-phenyl-L-cysteine (CHEBI:165887) has role biomarker (CHEBI:59163)
N-acetyl-S-phenyl-L-cysteine (CHEBI:165887) has role human urinary metabolite (CHEBI:84087)
N-acetyl-S-phenyl-L-cysteine (CHEBI:165887) is a S-substituted N-acetyl-L-cysteine (CHEBI:47911)
N-acetyl-S-phenyl-L-cysteine (CHEBI:165887) is a aryl sulfide (CHEBI:35683)
N-acetyl-S-phenyl-L-cysteine (CHEBI:165887) is conjugate acid of N-acetyl-S-phenyl-L-cysteine(1−) (CHEBI:194372)
Incoming Relation(s)
N-acetyl-S-phenyl-L-cysteine(1−) (CHEBI:194372) is conjugate base of N-acetyl-S-phenyl-L-cysteine (CHEBI:165887)
IUPAC Name 
N-acetyl-S-phenyl-L-cysteine
Synonyms  Source
(2R)-2-acetamido-3-phenylsulfanylpropanoic acidChEBI
(2R)-2-acetamido-3-(phenylsulfanyl)propanoic acidIUPAC
phenylmercapturic acidChEBI
S-phenylmercapturic acidChEBI
(R)-2-acetamido-3-(phenylthio)propanoic acidChEBI
N-acetyl-3-(phenylthio)alanineChEBI
Manual XrefsDatabases
2005928ChemSpider
Registry NumbersSources
CAS:4775-80-8ChEBI
Citations