Metabolomics Structure Database

MW REGNO: 37241
Common Name:3D,7D,11D-Phytanic acid
Systematic Name:(3R,7R,11R)-3,7,11,15-tetramethylhexadecanoic acid
RefMet Name:Phytanic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
312.3028 (neutral)    Calculate m/z:
LIPID MAPS Category:Prenol Lipids [PR]
LIPID MAPS mainclass:Isoprenoids [PR01]
LIPID MAPS subclass:C20 isoprenoids (diterpenes) [PR0104]
LIPID MAPS level4class:Acyclic diterpenoids
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 22  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 14  
van der Waals Molecular volume: 369.50 Å3 molecule-1  
Toplogical Polar Sufrace Area: 37.30 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 6.54  
Molar Refractivity: 96.14  
Fraction sp3 Carbons: 0.95  
sp3 Carbons: 19  


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