Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43629
Common Name:	Flunarizine
Systematic Name:	1-[bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
RefMet Name:	Flunarizine
Synonyms:	[PubChem Synonyms]
Exact Mass:	404.2064 (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:	C26H26F2N2
InChIKey:	SMANXXCATUTDDT-QPJJXVBHSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Diphenylmethanes [C0000369]
ClassyFire direct parent:	Diphenylmethanes [C0000369]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)/C=C/CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	941361
CHEBI ID:	138764
HMDB ID:	HMDB0015589
Chemspider ID:	819216
EPA CompTox DB:	DTXCID80810184
Plant Metabolite Hub(Pmhub):	MS000001332

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