Metabolomics Structure Database

 
MW REGNO: 2434
Common Name:PGF2alpha methyl ether
Systematic Name:1-methoxy-9S,11R,15S-trihydroxy-5Z,13E-prostadiene
RefMet Name:PGF2alpha methyl ether
Synonyms:Prostaglandin F2alpha methyl ether [PubChem Synonyms]
Exact Mass:
354.2770 (neutral)    Calculate m/z:
Formula:C21H38O4
InChIKey:VWEVSUSNDAHANL-GPPPFWBLSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Eicosanoids [FA03]
LIPID MAPS subclass:Prostaglandins [FA0301]
SMILES:CCCCC[C@@H](O)/C=C/[C@H]1[C@H](C/C=C\CCCCOC)[C@H](O)C[C@@H]1O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

Calculated physicochemical properties (?):

Heavy Atoms: 25  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 13  
van der Waals Molecular volume: 389.38 Å3 molecule-1  
Toplogical Polar Sufrace Area: 69.92 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 4  
logP: 4.75  
Molar Refractivity: 104.41  
Fraction sp3 Carbons: 0.81  
sp3 Carbons: 17  

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

  logo