Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43378
Common Name:	Bretylium
Systematic Name:	[(2-bromophenyl)methyl](ethyl)dimethylazanium
RefMet Name:	Bretylium
Synonyms:	[PubChem Synonyms]
Exact Mass:	242.0544 (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:	C11H17BrN
InChIKey:	AAQOQKQBGPPFNS-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Phenylmethylamines
ClassyFire direct parent:	Phenylmethylamines
Massbank MS spectra:	View MS spectra
SMILES:	CC[N+](C)(C)Cc1ccccc1Br
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2431
CHEBI ID:	3172
HMDB ID:	HMDB0015289
KEGG ID:	C06855
Chemspider ID:	2337
EPA CompTox DB:	DTXCID1026958
Plant Metabolite Hub(Pmhub):	MS000019386

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	199.28 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	3.33
Molar Refractivity:	60.99
Fraction sp3 Carbons:	0.45
sp3 Carbons:	5

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.