Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43141
Common Name:	Benzphetamine
Systematic Name:	benzyl(methyl)[(2S)-1-phenylpropan-2-yl]amine
RefMet Name:	Benzphetamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	239.1674 (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:	C17H21N
InChIKey:	YXKTVDFXDRQTKV-HNNXBMFYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenethylamines [C0000186]
ClassyFire direct parent:	Amphetamines and derivatives [C0000188]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5311017
CHEBI ID:	3044
HMDB ID:	HMDB0015003
KEGG ID:	C07538
Chemspider ID:	4470556
EPA CompTox DB:	DTXCID20198418
Plant Metabolite Hub(Pmhub):	MS000001420

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