Metabolomics Structure Database

 
MW REGNO: 3485
Common Name:6,8,10,12-pentadecatetraenal
Systematic Name:6,8,10,12-pentadecatetraenal
RefMet Name:6,8,10,12-Pentadecatetraenal
Synonyms: [PubChem Synonyms]
Exact Mass:
218.1671 (neutral)    Calculate m/z:
Formula:C15H22O
InChIKey:ZSDGTOPNWLXOHV-BYFNFPHLSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty aldehydes [FA06]
SMILES:CC/C=C/C=C/C=C/C=C/CCCCC=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5283373
LIPID MAPS ID:LMFA06000087
CHEBI ID:165521

Calculated physicochemical properties (?):

Heavy Atoms: 16  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 9  
van der Waals Molecular volume: 263.65 Å3 molecule-1  
Toplogical Polar Sufrace Area: 17.07 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 1  
logP: 4.38  
Molar Refractivity: 71.38  
Fraction sp3 Carbons: 0.40  
sp3 Carbons: 6  

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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