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CHEBI:177367 - 1-thia-4-azacyclohepta-3-ene-3,5-dicarboxylic acid

ChEBI IDCHEBI:177367
ChEBI Name1-thia-4-azacyclohepta-3-ene-3,5-dicarboxylic acid
Stars
DefinitionA member of the class of thiazepinedicarboxylic acids that is 2,5,6,7-tetrahydro-1,4-thiazepine substituted by carboxy groups at positions 3 and 5.
Last Modified11 August 2021
SubmitterAdnan
DownloadsMolfile
FormulaC7H9NO4S
Net Charge0
Average Mass203.219
Monoisotopic Mass203.02523
SMILESO=C(O)C1=NC(C(=O)O)CCSC1
InChIInChI=1S/C7H9NO4S/c9-6(10)4-1-2-13-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)
InChIKeyXJUQJVUYGRTQGI-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
1-thia-4-azacyclohepta-3-ene-3,5-dicarboxylic acid (CHEBI:177367) is a thiazepinedicarboxylic acid (CHEBI:48894)
Incoming Relation(s)
cystathionine ketimine (CHEBI:90001) is a 1-thia-4-azacyclohepta-3-ene-3,5-dicarboxylic acid (CHEBI:177367)
IUPAC Name 
2,5,6,7-tetrahydro-1,4-thiazepine-3,5-dicarboxylic acid