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

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ChEBI Name	N-acetyl-S-phenyl-L-cysteine

ChEBI ID	CHEBI:165887

ChEBI ASCII Name	N-acetyl-S-phenyl-L-cysteine

Definition	The S-phenyl derivative of N-acetyl-L-cysteine. It is a urinary metabolite of benzene and used as a biomarker to assess benzene exposure.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C11H13NO3S

Net Charge

Average Mass

239.290

Monoisotopic Mass

239.06161

InChI

InChI=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

InChIKey

CICOZWHZVMOPJS-JTQLQIEISA-N

SMILES

CC(=O)N[C@@H](CSC1=CC=CC=C1)C(O)=O

Metabolite of Species	Details
Homo sapiens (NCBI:txid9606)	Found in Urine (NCIT:C13283). See: PubMed

Roles Classification
Biological Role(s):	human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples.

Application(s):	biomarker A substance used as an indicator of a biological state.

ChEBI Ontology
Outgoing	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	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	Sources
(2R)-2-acetamido-3-(phenylsulfanyl)propanoic acid	IUPAC
(2R)-2-acetamido-3-phenylsulfanylpropanoic acid	ChEBI
(R)-2-acetamido-3-(phenylthio)propanoic acid	ChEBI
N-acetyl-3-(phenylthio)alanine	ChEBI
phenylmercapturic acid	ChEBI
S-phenylmercapturic acid	ChEBI
S-PMA	ChEBI

Registry Number	Type	Source
4775-80-8	CAS Registry Number	ChEBI

Last Modified

10 February 2023