Metabolomics Structure Database

 
MW REGNO: 37476
Common Name:Histamine
Systematic Name:2-(1H-imidazol-4-yl)ethan-1-amine
Synonyms: [PubChem Synonyms]
Exact Mass:
111.0796 (neutral)    Calculate m/z:
Formula:C5H9N3
InChIKey:NTYJJOPFIAHURM-UHFFFAOYSA-N
ClassyFire superclass:Organic nitrogen compounds [C0004707]
ClassyFire class:Organonitrogen compounds [C0000278]
ClassyFire subclass:Amines [C0002449]
ClassyFire direct parent:2-arylethylamines [C0004253]
MoNA MS spectra:View spectra
Studies:Available studies

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Calculated physicochemical properties (?):

Heavy Atoms: 8  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 2  
van der Waals Molecular volume: 99.52 Å3 molecule-1  
Toplogical Polar Sufrace Area: 54.70 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 1  
logP: 0.04  
Molar Refractivity: 31.77  
Fraction sp3 Carbons: 0.40  
sp3 Carbons: 2  

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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