Metabolomics Structure Database

 
MW REGNO: 2394
Common Name:13,14-dihydro-15-keto-PGF2alpha
Systematic Name:9S,11S-dihydroxy-15-oxo-5Z-prostenoic acid
RefMet Name:13,14-Dihydro-15-keto-PGF2alpha
Synonyms:13,14-dihydro-15-keto-Prostaglandin F2alpha [PubChem Synonyms]
Exact Mass:
354.2406 (neutral)    Calculate m/z:
Formula:C20H34O5
InChIKey:VKTIONYPMSCHQI-XAGFEHLVSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Eicosanoids [FA03]
LIPID MAPS subclass:Prostaglandins [FA0301]
SMILES:CCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(O)=O)[C@@H](O)C[C@H]1O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5283039
LIPID MAPS ID:LMFA03010027
CHEBI ID:63976
HMDB ID:HMDB0004685
Chemspider ID:4446166
Plant Metabolite Hub(Pmhub):MS000239702

Calculated physicochemical properties (?):

Heavy Atoms: 25  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 13  
van der Waals Molecular volume: 378.23 Å3 molecule-1  
Toplogical Polar Sufrace Area: 94.83 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 5  
logP: 4.05  
Molar Refractivity: 98.26  
Fraction sp3 Carbons: 0.80  
sp3 Carbons: 16  

Human Pathway links:

REACTOME pathways containing this metabolite

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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