Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45027
Common Name:	Nor-psi-tropine
Systematic Name:	8-azabicyclo[3.2.1]octan-3-ol
RefMet Name:	Nor-psi-tropine
Synonyms:	[PubChem Synonyms]
Exact Mass:	127.0997 (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:	C7H13NO
InChIKey:	YYMCYJLIYNNOMK-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Tropane alkaloids [C0000492]
ClassyFire subclass:	Tropane alkaloids [C0000492]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	C1CC2CC(CC1N2)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68147
CHEBI ID:	165181
HMDB ID:	HMDB0031667
Chemspider ID:	61455
Plant Metabolite Hub(Pmhub):	MS000051218

Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	124.73 Å3 molecule-1
Toplogical Polar Sufrace Area:	32.26 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	1
logP:	1.12
Molar Refractivity:	36.72
Fraction sp3 Carbons:	1.00
sp3 Carbons:	7

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