Metabolomics Structure Database

 
MW REGNO: 2481
Common Name:Tetranor-PGFM
Systematic Name:9S,11R-dihydroxy-15-oxo-2,3,4,5-tetranor-prostan-1,20-dioic acid
RefMet Name:Tetranor-PGFM
Synonyms:Tetranor-Prostaglandin FM [PubChem Synonyms]
Exact Mass:
330.1679 (neutral)    Calculate m/z:
Formula:C16H26O7
InChIKey:IGRHJCFWWOQYQE-SYQHCUMBSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Eicosanoids [FA03]
LIPID MAPS subclass:Prostaglandins [FA0301]
SMILES:C(CCC(=O)O)CC(=O)CC[C@@H]1[C@@H](CCC(=O)O)[C@H](C[C@H]1O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:3246853
LIPID MAPS ID:LMFA03010139
CHEBI ID:73989
HMDB ID:HMDB0258925
Plant Metabolite Hub(Pmhub):MS000130632

Calculated physicochemical properties (?):

Heavy Atoms: 23  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 11  
van der Waals Molecular volume: 326.61 Å3 molecule-1  
Toplogical Polar Sufrace Area: 132.13 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 7  
logP: 1.78  
Molar Refractivity: 81.85  
Fraction sp3 Carbons: 0.81  
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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