Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54348
Common Name:	N-acetylsulfamethoxazole
Systematic Name:	N-{4-[(5-methylisoxazol-3-yl)sulfamoyl]phenyl}acetamide
RefMet Name:	N-Acetylsulfamethoxazole
Synonyms:	4'-((5-Methyl-3-isoxazolyl)sulfamoyl)acetanilide; Acetylsulfamethoxazole; Gantanol (TN); N(4)-Acetylsulfisomezole; N(4)-Acetylsulfulfamethoxazole; N4-Acetylsulfamethoxazole; SMX-acetate; Sulfisomezole-N(4)-acetate; sulfamethoxazole acetate [PubChem Synonyms]
Exact Mass:	295.0627 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C12H13N3O4S
InChIKey:	GXPIUNZCALHVBA-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzenesulfonamides [C0000031]
ClassyFire direct parent:	Benzenesulfonamides [C0000031]
Massbank MS spectra:	View MS spectra
SMILES:	Cc1cc(no1)NS(=O)(=O)c1ccc(cc1)NC(=O)C
Studies:	Available studies (via RefMet name)

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References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y