Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43349
Common Name:	Tolbutamide
Systematic Name:	3-butyl-1-[(4-methylbenzene)sulfonyl]urea
RefMet Name:	Tolbutamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	270.1038 (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:	C12H18N2O3S
InChIKey:	JLRGJRBPOGGCBT-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:	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5505
CHEBI ID:	27999
HMDB ID:	HMDB0015256
KEGG ID:	C07148
Chemspider ID:	5304
EPA CompTox DB:	DTXCID801359
Plant Metabolite Hub(Pmhub):	MS000000692

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	6
van der Waals Molecular volume:	249.22 Å3 molecule-1
Toplogical Polar Sufrace Area:	75.27 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	3.15
Molar Refractivity:	70.34
Fraction sp3 Carbons:	0.42
sp3 Carbons:	5

Human Pathway links:

REACTOME pathways containing this metabolite

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