EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:62665 - SQ 26,992

ChEBI IDCHEBI:62665
ChEBI NameSQ 26,992
Stars
DefinitionA 1,3-thiazole that is obtained via biohydrolysis of the β-lactam ring of aztreonam.
Last Modified12 March 2019
SubmitterSteve
DownloadsMolfile
FormulaC13H19N5O9S2
Net Charge0
Average Mass453.455
Monoisotopic Mass453.06242
SMILESC[C@H](NS(=O)(=O)O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c1csc(N)n1)C(=O)O
InChIInChI=1S/C13H19N5O9S2/c1-5(18-29(24,25)26)7(10(20)21)16-9(19)8(6-4-28-12(14)15-6)17-27-13(2,3)11(22)23/h4-5,7,18H,1-3H3,(H2,14,15)(H,16,19)(H,20,21)(H,22,23)(H,24,25,26)/b17-8-/t5-,7-/m0/s1
InChIKeyIBLNMEMSULYOOK-VEHQQRBSSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
allergen  A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
SQ 26,992 (CHEBI:62665) has role allergen (CHEBI:50904)
SQ 26,992 (CHEBI:62665) has role metabolite (CHEBI:25212)
SQ 26,992 (CHEBI:62665) is a 1,3-thiazoles (CHEBI:38418)
SQ 26,992 (CHEBI:62665) is a dicarboxylic acid (CHEBI:35692)
SQ 26,992 (CHEBI:62665) is a sulfamic acids (CHEBI:35719)
IUPAC Name 
(2S,3S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(sulfoamino)butanoic acid
Synonym  Source
SQ 26992ChemIDplus
Registry NumbersSources
Reaxys:6165935Reaxys
CAS:87500-74-1ChemIDplus
Citations