Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67497
Common Name:	Succinylsulfathiazole
Systematic Name:	4-oxo-4-[4-(thiazol-2-ylsulfamoyl)anilino]butanoic acid
RefMet Name:	Succinylsulfathiazole
Synonyms:	4'-(2-Thiazolylsulfamoyl)succinanilic acid; Kaoxidin; Colistatin; Cremosuxidine [PubChem Synonyms]
Exact Mass:	355.0297 (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:	C13H13N3O5S2
InChIKey:	SKVLYVHULOWXTD-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzenesulfonamides [C0000031]
ClassyFire direct parent:	Benzenesulfonamides [C0000031]
SMILES:	c1cc(ccc1NC(=O)CCC(=O)O)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:	5315
HMDB ID:	HMDB0258548
KEGG ID:	C11745
EPA CompTox DB:	DTXCID5025281
Plant Metabolite Hub(Pmhub):	MS000022545

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