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CHEBI:133438 - S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate

ChEBI IDCHEBI:133438
ChEBI NameS-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate
Stars
ASCII NameS-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate
DefinitionAn S-substituted N-acetyl-L-cysteine that is the conjugate base of S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified27 September 2016
SubmitterSteve
DownloadsMolfile
FormulaC13H15N2O5S
Net Charge-1
Average Mass311.339
Monoisotopic Mass311.07072
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)/p-1/t10-/m0/s1
InChIKeyDVPRQNKJGQEICH-JTQLQIEISA-M
Roles Classification
Biological Role:
ChEBI Ontology
Outgoing Relation(s)
S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate (CHEBI:133438) has role drug metabolite (CHEBI:49103)
S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate (CHEBI:133438) is a S-substituted N-acetyl-L-cysteinate (CHEBI:58718)
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)
Incoming Relation(s)
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)
IUPAC Name 
(2R)-2-acetamido-3-[(5-acetamido-2-hydroxyphenyl)sulfanyl]propanoate
Synonyms  Source
N-acetyl-L-cysteinate S-paracetamol conjugateChEBI
acetaminophen mercapturateChEBI
N-acetyl-L-cysteinate S-acetaminophen conjugateChEBI
N-acetyl-S-(5-(acetylamino)-2-hydroxyphenyl)-L-cysteineChEBI
S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine(1−)ChEBI
3-(N-acetyl-L-cystein-S-yl)acetaminophen(1−)ChEBI