Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67480
Common Name:	Oxethazaine
Systematic Name:	N-(1,1-dimethyl-2-phenyl-ethyl)-2-[[2-[(1,1-dimethyl-2-phenyl-ethyl)-methyl-amino]-2-oxo-ethyl]-(2-hydroxyethyl)amino]-N-methyl-acetamide
RefMet Name:	Oxethazaine
Synonyms:	Oxetacaine; Mucaine; Oxaethacainum; Oxethacaine; Betalgil [PubChem Synonyms]
Exact Mass:	467.3148 (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:	C28H41N3O3
InChIKey:	FTLDJPRFCGDUFH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenethylamines [C0000186]
ClassyFire direct parent:	Amphetamines and derivatives [C0000188]
SMILES:	CC(C)(Cc1ccccc1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4621
HMDB ID:	HMDB0255980
KEGG ID:	C12552
EPA CompTox DB:	DTXCID605818
Plant Metabolite Hub(Pmhub):	MS000004655

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