Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67486
Common Name:	Phthalylsulfathiazole
Systematic Name:	2-[[4-(thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid
RefMet Name:	Phthalylsulfathiazole
Synonyms:	Sulfathalidine; Phthalazol; Phthalazole; Phthalylsulphathiazole; Phthalylsulfonazole [PubChem Synonyms]
Exact Mass:	403.0297 (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:	C17H13N3O5S2
InChIKey:	PBMSWVPMRUJMPE-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Anilides [C0000285]
ClassyFire direct parent:	Benzanilides [C0004713]
SMILES:	c1ccc(c(c1)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4806
HMDB ID:	HMDB0256507
KEGG ID:	C07659
EPA CompTox DB:	DTXCID203470
Plant Metabolite Hub(Pmhub):	MS000019633

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