lanthionine ketimine (CHEBI:89479)

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ChEBI Name	lanthionine ketimine

ChEBI ID	CHEBI:89479

Definition	A member of the class of 1,4-thiazines that is 3,6-dihydro-2H-1,4-thiazine substituted by carboxy groups at positions 3 and 5. It is a natural but non-proteogenic amino acid found in human urine and brain.

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

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Formula

C6H7NO4S

Net Charge

Average Mass

189.190

Monoisotopic Mass

189.00958

InChI

InChI=1S/C6H7NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)

InChIKey

XIVVIYYWXOMYOD-UHFFFAOYSA-N

SMILES

OC(=O)C1CSCC(=N1)C(O)=O

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

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

Application(s):	anti-inflammatory agent Any compound that has anti-inflammatory effects. neuroprotective agent Any compound that can be used for the treatment of neurodegenerative disorders.

ChEBI Ontology
Outgoing	lanthionine ketimine (CHEBI:89479) has role anti-inflammatory agent (CHEBI:67079) lanthionine ketimine (CHEBI:89479) has role human urinary metabolite (CHEBI:84087) lanthionine ketimine (CHEBI:89479) has role neuroprotective agent (CHEBI:63726) lanthionine ketimine (CHEBI:89479) is a 1,4-thiazine (CHEBI:46976) lanthionine ketimine (CHEBI:89479) is a dicarboxylic acid (CHEBI:35692) lanthionine ketimine (CHEBI:89479) is a sulfur-containing amino acid (CHEBI:26834)

IUPAC Name

3,6-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid

Registry Number	Type	Source
83711-67-5	CAS Registry Number	ChemIDplus

Last Modified

11 August 2021