Metabolomics Structure Database

 
MW REGNO: 44330
Common Name:Methylisopelletierine
Systematic Name:1-(1-methylpiperidin-2-yl)propan-2-one
RefMet Name:Methylisopelletierine
Synonyms: [PubChem Synonyms]
Exact Mass:
155.1310 (neutral)    Calculate m/z:
Formula:C9H17NO
InChIKey:TYHJMEIBGDDCPA-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Piperidines [C0000195]
ClassyFire subclass:Piperidines [C0000195]
ClassyFire direct parent:Aliphatic heteromonocyclic compounds
SMILES:CC(=O)CC1CCCCN1C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:86786
CHEBI ID:7321
HMDB ID:HMDB0030326
KEGG ID:C06184
Chemspider ID:78284
Plant Metabolite Hub(Pmhub):MS000019038

Calculated physicochemical properties (?):

Heavy Atoms: 11  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 169.05 Å3 molecule-1  
Toplogical Polar Sufrace Area: 20.31 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 2  
logP: 2.02  
Molar Refractivity: 46.57  
Fraction sp3 Carbons: 0.89  
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

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