Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43323
Common Name:	Butenafine
Systematic Name:	[(4-tert-butylphenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
RefMet Name:	Butenafine
Synonyms:	[PubChem Synonyms]
Exact Mass:	317.2144 (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:	C23H27N
InChIKey:	ABJKWBDEJIDSJZ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Naphthalenes
ClassyFire subclass:	Naphthalenes
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	CC(C)(C)c1ccc(cc1)CN(C)Cc1cccc2ccccc12
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2484
CHEBI ID:	3238
HMDB ID:	HMDB0015223
KEGG ID:	C08067
Chemspider ID:	2390
EPA CompTox DB:	DTXCID5020657
Plant Metabolite Hub(Pmhub):	MS000019729

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	5
van der Waals Molecular volume:	326.56 Å3 molecule-1
Toplogical Polar Sufrace Area:	3.24 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	5.77
Molar Refractivity:	104.26
Fraction sp3 Carbons:	0.30
sp3 Carbons:	7

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.