N-docosanoyltaurine (CHEBI:156045)

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ChEBI Name	N-docosanoyltaurine

ChEBI ID	CHEBI:156045

ChEBI ASCII Name	N-docosanoyltaurine

Definition	A fatty acid-taurine conjugate derived from docosanoic acid.

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

Submitter	Mark Williams

Supplier Information

Download	Molfile XML SDF

Formula

C24H49NO4S

Net Charge

Average Mass

447.720

Monoisotopic Mass

447.33823

InChI

InChI=1S/C24H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29/h2-23H2,1H3,(H,25,26)(H,27,28,29)

InChIKey

SAIMYQVCHHQQMU-UHFFFAOYSA-N

SMILES

C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCCCCCC

Metabolite of Species	Details
Homo sapiens (NCBI:txid9606)	Found in blood plasma (BTO_0000131). See: PubMed
Homo sapiens (NCBI:txid9606)	Found in brain (BTO:0000142). See: PubMed

Roles Classification
Biological Role(s):	human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).

ChEBI Ontology
Outgoing	N-docosanoyltaurine (CHEBI:156045) has functional parent docosanoic acid (CHEBI:28941) N-docosanoyltaurine (CHEBI:156045) has role human metabolite (CHEBI:77746) N-docosanoyltaurine (CHEBI:156045) is a fatty acid-taurine conjugate (CHEBI:132474) N-docosanoyltaurine (CHEBI:156045) is conjugate acid of N-docosanoyltaurine(1−) (CHEBI:146196)

Incoming	N-docosanoyltaurine(1−) (CHEBI:146196) is conjugate base of N-docosanoyltaurine (CHEBI:156045)

IUPAC Name

2-(docosanoylamino)ethanesulfonic acid

Synonyms	Sources
2-(docosanoylamino)ethane-1-sulfonic acid	IUPAC
2-[(1-oxodocosyl)amino]-ethanesulfonic acid	ChEBI
2-docosanamidoethane-1-sulfonic acid	ChEBI
C22:0 NAT	ChEBI
N-docosanoyl taurine	LIPID MAPS
N-docosanoyl-taurine	LIPID MAPS

Registry Number	Type	Source
783284-48-0	CAS Registry Number	ChEBI

Last Modified

06 July 2020