Metabolomics Structure Database

 
MW REGNO: 2480
Common Name:PGF3alpha
Systematic Name:9S,11R,15S-trihydroxy-5Z,13E,17Z-prostatrienoic acid
RefMet Name:PGF3alpha
Synonyms:Prostaglandin F3alpha [PubChem Synonyms]
Exact Mass:
352.2250 (neutral)    Calculate m/z:
Formula:C20H32O5
InChIKey:SAKGBZWJAIABSY-SAMSIYEGSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Eicosanoids [FA03]
LIPID MAPS subclass:Prostaglandins [FA0301]
SMILES:CC/C=CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=CCCCC(=O)O)[C@H](C[C@H]1O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5280940
LIPID MAPS ID:LMFA03010138
CHEBI ID:36075
HMDB ID:HMDB0002122
KEGG ID:C06476
Chemspider ID:4444442
Plant Metabolite Hub(Pmhub):MS000019168

Calculated physicochemical properties (?):

Heavy Atoms: 25  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 11  
van der Waals Molecular volume: 375.59 Å3 molecule-1  
Toplogical Polar Sufrace Area: 97.99 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 5  
logP: 3.68  
Molar Refractivity: 99.59  
Fraction sp3 Carbons: 0.65  
sp3 Carbons: 13  

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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