Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42747
Common Name:	Mexiletine
Systematic Name:	2-(2-aminopropoxy)-1,3-dimethylbenzene
RefMet Name:	Mexiletine
Synonyms:	[PubChem Synonyms]
Exact Mass:	179.1310 (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:	C11H17NO
InChIKey:	VLPIATFUUWWMKC-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol ethers [C0002341]
ClassyFire subclass:	Phenol ethers [C0002341]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	Cc1cccc(C)c1OCC(C)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4178
CHEBI ID:	6916
HMDB ID:	HMDB0014523
KEGG ID:	C07220
Chemspider ID:	4034
EPA CompTox DB:	DTXCID8028420
Plant Metabolite Hub(Pmhub):	MS000005191

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