Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50243
Common Name:	Pseudotropine
Systematic Name:	tropan-3beta-ol
RefMet Name:	Pseudotropine
Synonyms:	(3-exo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol; 1alphaH,5alphaH-tropan-3beta-ol; 3-pseudotropanol; 3beta-tropanol; exo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol; pseudotropanol; psi-tropine [PubChem Synonyms]
Exact Mass:	141.1154 (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:	C8H15NO
InChIKey:	CYHOMWAPJJPNMW-RNLVFQAGSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Tropane alkaloids [C0000492]
ClassyFire subclass:	Tropane alkaloids [C0000492]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	CN1[C@H]2CC[C@@H]1C[C@H](C2)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	449293
CHEBI ID:	15742

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