CHEBI:180558 - 3-Cysteinylacetaminophen

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3-Cysteinylacetaminophen
ChEBI ID CHEBI:180558
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C11H14N2O4S
Net Charge 0
Average Mass 270.300
Monoisotopic Mass 270.06743
InChI InChI=1S/C11H14N2O4S/c1-6(14)13-7-2-3-9(15)10(4-7)18-5-8(12)11(16)17/h2-4,8,15H,5,12H2,1H3,(H,13,14)(H,16,17)/t8-/m0/s1
InChIKey LLHICPSCVFRWDT-QMMMGPOBSA-N
SMILES S(C[C@H](N)C(O)=O)C=1C=C(NC(=O)C)C=CC1O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in pancreas (BTO:0000988). of strain PANC-1 cell [BCGO:0000122] See: MetaboLights Study
ChEBI Ontology
Outgoing 3-Cysteinylacetaminophen (CHEBI:180558) is a S-conjugate (CHEBI:64987)
IUPAC Name
(2R)-3-(5-acetamido-2-hydroxyphenyl)sulanyl-2-aminopropanoic acid
Manual Xrefs Databases
149727 ChemSpider
HMDB0240217 HMDB
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Registry Number Type Source
53446-10-9 CAS Registry Number ChemIDplus