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CHEBI:84415 - acetyltaurine

ChEBI IDCHEBI:84415
ChEBI Nameacetyltaurine
Stars
DefinitionAn amino sulfonic acid that is taurine substituted by an acetyl group at the N atom.
Last Modified14 October 2016
Submitternamrata
DownloadsMolfile
FormulaC4H9NO4S
Net Charge0
Average Mass167.186
Monoisotopic Mass167.02523
SMILESCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C4H9NO4S/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H,7,8,9)
InChIKeyCXJAAWRLVGAKDV-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
blood (UBERON:0000178) MetaboLights (25833487)
urine (BTO:0001419) PubMed (27520321)
Roles Classification
Biological Roles:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
human blood serum metabolite  Any metabolite (endogenous or exogenous) found in human blood serum samples.
ChEBI Ontology
Outgoing Relation(s)
acetyltaurine (CHEBI:84415) has functional parent taurine (CHEBI:15891)
acetyltaurine (CHEBI:84415) has role human blood serum metabolite (CHEBI:85234)
acetyltaurine (CHEBI:84415) has role human urinary metabolite (CHEBI:84087)
acetyltaurine (CHEBI:84415) is a acetamides (CHEBI:22160)
acetyltaurine (CHEBI:84415) is a organosulfonic acid (CHEBI:33551)
acetyltaurine (CHEBI:84415) is conjugate acid of acetyltaurine(1−) (CHEBI:133737)
Incoming Relation(s)
acetyltaurine(1−) (CHEBI:133737) is conjugate base of acetyltaurine (CHEBI:84415)
IUPAC Name 
2-(acetylamino)ethanesulfonic acid
Synonyms  Source
N-AcetyltaurineChemIDplus
2-acetamidoethanesulfonic acidChEBI
Registry NumbersSources
Reaxys:1771406Reaxys
CAS:19213-70-8ChemIDplus
Citations