Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43549
Common Name:	Antrafenine
Systematic Name:	2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl 2-{[7-(trifluoromethyl)quinolin-4-yl]amino}benzoate
RefMet Name:	Antrafenine
Synonyms:	[PubChem Synonyms]
Exact Mass:	588.1960 (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:	C30H26F6N4O2
InChIKey:	NWGGKKGAFZIVBJ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazinanes [C0002389]
ClassyFire subclass:	Piperazines [C0000189]
ClassyFire direct parent:	Phenylpiperazines [C0001984]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc(c(c1)C(=O)OCCN1CCN(CC1)c1cccc(c1)C(F)(F)F)Nc1ccnc2cc(ccc12)C(F)(F)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68723
CHEBI ID:	354983
HMDB ID:	HMDB0015488
Chemspider ID:	61973
EPA CompTox DB:	DTXCID90126324
Plant Metabolite Hub(Pmhub):	MS000208371

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