EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:84344 - 7-(2-amino-2-carboxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazin-3-one

ChEBI IDCHEBI:84344
ChEBI Name7-(2-amino-2-carboxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazin-3-one
Stars
ASCII Name7-(2-amino-2-carboxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazin-3-one
DefinitionA member of the class of benzothiazines that is 3,4-dihydro-2H-1,4-benzothiazin-3-one bearing additional hydroxy and 2-amino-2-carboxyethyl substituents at positions 5 and 7 respectively.
Last Modified26 March 2015
Submittersjupe
DownloadsMolfile
FormulaC11H12N2O4S
Net Charge0
Average Mass268.294
Monoisotopic Mass268.05178
SMILESNC(Cc1cc(O)c2c(c1)SCC(=O)N2)C(=O)O
InChIInChI=1S/C11H12N2O4S/c12-6(11(16)17)1-5-2-7(14)10-8(3-5)18-4-9(15)13-10/h2-3,6,14H,1,4,12H2,(H,13,15)(H,16,17)
InChIKeyIRQPIGVFKBQNEM-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (18435615)
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 Roles:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
7-(2-amino-2-carboxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazin-3-one (CHEBI:84344) has role human metabolite (CHEBI:77746)
7-(2-amino-2-carboxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazin-3-one (CHEBI:84344) is a benzothiazine (CHEBI:46899)
7-(2-amino-2-carboxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazin-3-one (CHEBI:84344) is a lactam (CHEBI:24995)
7-(2-amino-2-carboxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazin-3-one (CHEBI:84344) is a non-proteinogenic α-amino acid (CHEBI:83925)
7-(2-amino-2-carboxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazin-3-one (CHEBI:84344) is a phenols (CHEBI:33853)
IUPAC Name 
3-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-7-yl)alanine
Registry NumbersSources
Reaxys:1626927Reaxys
Citations