Metabolomics Structure Database

MW REGNO: 43799
Common Name:Piperine
Systematic Name:(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one
RefMet Name:Piperine
Synonyms: [PubChem Synonyms]
Exact Mass:
285.1365 (neutral)    Calculate m/z:
ClassyFire superclass:Alkaloids and derivatives [C0000279]
Massbank 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:638024
CHEBI ID:28821
KEGG ID:C03882
Chemspider ID:553590
Natural Products Atlas ID:NP015865
NP-MRD ID(NMR):NP0000084
EPA CompTox DB:DTXCID00809656
Plant Metabolite Hub(Pmhub):MS000000708

Calculated physicochemical properties (?):

Heavy Atoms: 21  
Rings: 3  
Aromatic Rings: 1  
Rotatable Bonds: 3  
van der Waals Molecular volume: 276.21 Å3 molecule-1  
Toplogical Polar Sufrace Area: 42.91 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 4  
logP: 3.57  
Molar Refractivity: 82.15  
Fraction sp3 Carbons: 0.35  
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