Metabolomics Structure Database

MW REGNO: 44859
Common Name:Cyclohexylamine
Systematic Name:cyclohexanamine
RefMet Name:Cyclohexylamine
Synonyms: [PubChem Synonyms]
Exact Mass:
99.1048 (neutral)    Calculate m/z:
ClassyFire superclass:Organic nitrogen compounds [C0004707]
ClassyFire class:Organonitrogen compounds [C0000278]
ClassyFire subclass:Cyclohexylamines [C0002674]
ClassyFire direct parent:Cyclohexylamines [C0002674]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:7965
CHEBI ID:15773
KEGG ID:C00571
Chemspider ID:7677
BMRB ID:bmse000451
NP-MRD ID(NMR):NP0002745
EPA CompTox DB:DTXCID203996
Plant Metabolite Hub(Pmhub):MS000006742

Calculated physicochemical properties (?):

Heavy Atoms: 7  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 0  
van der Waals Molecular volume: 111.00 Å3 molecule-1  
Toplogical Polar Sufrace Area: 26.02 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 0  
logP: 1.56  
Molar Refractivity: 31.57  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 6  


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