Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67797
Common Name:	Apoatropine
Systematic Name:	(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate
RefMet Name:	Apoatropine
Synonyms:	Apoatropin; Apohyoscyamin; Apohyoscyamine; Atropamine; Atropyltropeine [PubChem Synonyms]
Exact Mass:	271.1572 (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:	C17H21NO2
InChIKey:	WPUIZWXOSDVQJU-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Tropane alkaloids [C0000492]
ClassyFire subclass:	Tropane alkaloids [C0000492]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C=C(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	270.06 Å3 molecule-1
Toplogical Polar Sufrace Area:	29.54 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	3.73
Molar Refractivity:	80.70
Fraction sp3 Carbons:	0.47
sp3 Carbons:	8

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