Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43334
Common Name:	Sibutramine
Systematic Name:	{1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl}dimethylamine
RefMet Name:	Sibutramine
Synonyms:	[PubChem Synonyms]
Exact Mass:	279.1754 (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:	C17H26ClN
InChIKey:	UNAANXDKBXWMLN-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Halobenzenes [C0000035]
ClassyFire direct parent:	Chlorobenzenes [C0001099]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)CC(C1(CCC1)c1ccc(cc1)Cl)N(C)C
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5210
CHEBI ID:	458192
HMDB ID:	HMDB0015237
KEGG ID:	C07247
Chemspider ID:	5021
EPA CompTox DB:	DTXCID603578
Plant Metabolite Hub(Pmhub):	MS000008396

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