Metabolomics Structure Database

 
MW REGNO: 2484
Common Name:PGD3
Systematic Name:9S,15S-dihydroxy-11-oxo-5Z,13E,17Z-prostatrienoic acid
RefMet Name:PGD3
Synonyms:Prostaglandin D3 [PubChem Synonyms]
Exact Mass:
350.2093 (neutral)    Calculate m/z:
Formula:C20H30O5
InChIKey:ANOICLBSJIMQTA-WXGBOJPQSA-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](CC1=O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5282260
LIPID MAPS ID:LMFA03010142
CHEBI ID:34939
HMDB ID:HMDB0003034
KEGG ID:C13802
Chemspider ID:4445434
METLIN ID:2560
Plant Metabolite Hub(Pmhub):MS000023384

Calculated physicochemical properties (?):

Heavy Atoms: 25  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 11  
van der Waals Molecular volume: 372.95 Å3 molecule-1  
Toplogical Polar Sufrace Area: 94.83 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 5  
logP: 3.60  
Molar Refractivity: 98.07  
Fraction sp3 Carbons: 0.60  
sp3 Carbons: 12  

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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