Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43536
Common Name:	Neostigmine
Systematic Name:	3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium
RefMet Name:	Neostigmine
Synonyms:	[PubChem Synonyms]
Exact Mass:	223.1447 (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:	C12H19N2O2
InChIKey:	ALWKGYPQUAPLQC-UHFFFAOYSA-N
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
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4456
CHEBI ID:	7514
HMDB ID:	HMDB0015472
KEGG ID:	C07258
Chemspider ID:	4301
BMRB ID:	bmse000762
NP-MRD ID(NMR):	NP0002901
EPA CompTox DB:	DTXCID703360
Plant Metabolite Hub(Pmhub):	MS000007610

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