Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43658
Common Name:	Sulfathiazole
Systematic Name:	4-amino-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide
RefMet Name:	Sulfathiazole
Synonyms:	[PubChem Synonyms]
Exact Mass:	255.0136 (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:	C9H9N3O2S2
InChIKey:	JNMRHUJNCSQMMB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzenesulfonamides
ClassyFire direct parent:	Aminobenzenesulfonamides
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(ccc1N)S(=O)(=O)Nc1nccs1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5340
CHEBI ID:	9337
HMDB ID:	HMDB0015619
KEGG ID:	C11169
Chemspider ID:	5148
MetaCyc ID:	CPD-11285
EPA CompTox DB:	DTXCID606068
Plant Metabolite Hub(Pmhub):	MS000000795

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.