Metabolomics Structure Database

 
MW REGNO: 53366
Common Name:Pinidine
Systematic Name:(2R,6R)-2-methyl-6-[(1E)-prop-1-en-1-yl]piperidine
RefMet Name:Pinidine
Synonyms:(-)-Pinidine; Pinidine; Piperidine, 2-methyl-6-(1-propenyl)-, (2R-(2alpha,6alpha(E)))- [PubChem Synonyms]
Exact Mass:
139.1361 (neutral)    Calculate m/z:
Formula:C9H17N
InChIKey:CXQRNYIKPJXYLU-ZHBVTVBMSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Piperidines [C0000195]
ClassyFire subclass:Piperidines [C0000195]
ClassyFire direct parent:Aliphatic heteromonocyclic compounds
SMILES:C/C=C/[C@H]1CCC[C@@H](C)N1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5281689
CHEBI ID:8217

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 1  
van der Waals Molecular volume: 160.26 Å3 molecule-1  
Toplogical Polar Sufrace Area: 12.03 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 0  
logP: 2.67  
Molar Refractivity: 46.07  
Fraction sp3 Carbons: 0.78  
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

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