Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52733
Common Name:	Neostigmine bromide
Systematic Name:	[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide
RefMet Name:	Neostigmine bromide
Synonyms:	[PubChem Synonyms]
Exact Mass:	302.0630 (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:	C12H19BrN2O2
InChIKey:	LULNWZDBKTWDGK-UHFFFAOYSA-M
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenoxy compounds [C0004742]
ClassyFire direct parent:	Phenoxy compounds [C0004742]
MoNA MS spectra:	View MS spectra
SMILES:	CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C.[Br-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8246
CHEBI ID:	179557
KEGG ID:	C08197
EPA CompTox DB:	DTXCID703360

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