Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53005
Common Name:	Bicalutamide
Systematic Name:	(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide
RefMet Name:	Bicalutamide
Synonyms:	Bicalutamide [PubChem Synonyms]
Exact Mass:	430.0610 (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:	C18H14F4N2O4S
InChIKey:	LKJPYSCBVHEWIU-KRWDZBQOSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Trifluoromethylbenzenes [C0004551]
ClassyFire direct parent:	Trifluoromethylbenzenes [C0004551]
Massbank MS spectra:	View MS spectra
SMILES:	C[C@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	56069
CHEBI ID:	39589
HMDB ID:	HMDB0015260
EPA CompTox DB:	DTXCID00209197
Plant Metabolite Hub(Pmhub):	MS000000717

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