Metabolomics Structure Database

MW REGNO: 2624
Common Name:11,12,15-THETA
Systematic Name:11,12,15S-trihydroxy-5Z,8Z,13E-eicosatrienoic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
354.2406 (neutral)    Calculate m/z:
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Eicosanoids [FA03]
LIPID MAPS subclass:Hydroxy/hydroperoxyeicosatrienoic acids [FA0305]
Studies:Available studies(via PubChem CID)

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Calculated physicochemical properties (?):

Heavy Atoms: 25  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 15  
van der Waals Molecular volume: 387.95 Å3 molecule-1  
Toplogical Polar Sufrace Area: 97.99 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 5  
logP: 4.21  
Molar Refractivity: 101.84  
Fraction sp3 Carbons: 0.65  
sp3 Carbons: 13  


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