Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	144955
Common Name:	Trospium
Systematic Name:	(1S,3R,5R)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8??-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium
RefMet Name:	Trospium
Synonyms:	[PubChem Synonyms]
Exact Mass:	392.2220 (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:	C25H30NO3
InChIKey:	OYYDSUSKLWTMMQ-JKHIJQBDSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Diphenylmethanes [C0000369]
SMILES:	c1ccc(cc1)C(c1ccccc1)(C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]12CCCC1)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5284632
Drugbank ID:	DB00209

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