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CHEBI:89479 - lanthionine ketimine

ChEBI IDCHEBI:89479
ChEBI Namelanthionine ketimine
Stars
DefinitionA 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.
Last Modified11 August 2021
DownloadsMolfile
FormulaC6H7NO4S
Net Charge0
Average Mass189.192
Monoisotopic Mass189.00958
SMILESO=C(O)C1=NC(C(=O)O)CSC1
InChIInChI=1S/C6H7NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)
InChIKeyXIVVIYYWXOMYOD-UHFFFAOYSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
urine (BTO:0001419) PubMed (3254164)
brain (BTO:0000142) PubMed (9232634)
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
Applications:
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 Relation(s)
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
Manual XrefsDatabases
118424ChemSpider
CPD-16728MetaCyc
FDB023431FooDB
HMDB0004823HMDB
Lanthionine_ketimineWikipedia
Registry NumbersSources
CAS:83711-67-5ChemIDplus
Citations