Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38884
Common Name:	4-Hydroxy tolbutamide
Systematic Name:	3-butyl-1-{[4-(hydroxymethyl)benzene]sulfonyl}urea
RefMet Name:	4-Hydroxy tolbutamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	286.0987 (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:	C12H18N2O4S
InChIKey:	SJRHYONYKZIRPM-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzenesulfonamides [C0000031]
ClassyFire direct parent:	Benzenesulfonamides [C0000031]
SMILES:	CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)CO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3656
CHEBI ID:	63799
HMDB ID:	HMDB0006408
Chemspider ID:	3529
Plant Metabolite Hub(Pmhub):	MS000244166

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