Metabolomics Structure Database

 
MW REGNO: 3664
Common Name:Pentadecyl palmitoleate
Systematic Name:Pentadecyl 9Z-hexadecenoate
RefMet Name:Pentadecyl palmitoleate
Synonyms:WE(15:0/16:1(9Z)) [PubChem Synonyms]
Exact Mass:
464.4593 (neutral)    Calculate m/z:
Formula:C31H60O2
InChIKey:SMPDUNNZRJZPTF-SQFISAMPSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty esters [FA07]
LIPID MAPS subclass:Wax monoesters [FA0701]
SMILES:CCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCC
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:52922008
LIPID MAPS ID:LMFA07010019
CHEBI ID:165720

Calculated physicochemical properties (?):

Heavy Atoms: 33  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 28  
van der Waals Molecular volume: 557.16 Å3 molecule-1  
Toplogical Polar Sufrace Area: 26.30 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 2  
logP: 11.16  
Molar Refractivity: 147.36  
Fraction sp3 Carbons: 0.90  
sp3 Carbons: 28  

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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