Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49988
Common Name:	Clidinium
Systematic Name:	3-{[hydroxy(diphenyl)acetyl]oxy}-1-methyl-1-azoniabicyclo[2.2.2]octane
RefMet Name:	Clidinium
Synonyms:	3-hydroxy-1-methylquinuclidinium benzilate ester; Clidinium; N-methyl quinuclidinyl benzilate [PubChem Synonyms]
Exact Mass:	352.1913 (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:	C22H26NO3
InChIKey:	HOOSGZJRQIVJSZ-NNBUQUNQSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Diphenylmethanes [C0000369]
ClassyFire direct parent:	Diphenylmethanes [C0000369]
SMILES:	C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(c1ccccc1)(c1ccccc1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2784
CHEBI ID:	3743
HMDB ID:	HMDB0014909
EPA CompTox DB:	DTXCID4025379
Plant Metabolite Hub(Pmhub):	MS000007630

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