LBF18304HP04

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Upper classes: LB LBF



Methyl-10,16-dihydroperoxy- (8E,12Z,14E) -octadecatrienoic acid
LBF18304HP04.png
Structural Information
Systematic Name Methyl-10,16-dihydroperoxy- (trans-8,cis-12,trans-14) -octadecatrienoic acid
Common Name
  • Methyl-10,16-dihydroperoxy- (8E,12Z,14E) -octadecatrienoic acid
Symbol
Formula C19H32O6
Exact Mass 356.219888756
Average Mass 356.45378
SMILES COC(=O)CCCCCCC=CC(OO)CC=CC=CC(CC)OO
Physicochemical Information
Melting Point
Boiling Point
Density
Optical Rotation
Refractive Index
Solubility
Source It is produced from 10- or 16-hydroperoxy isomer during oxidation of linoleate by singlet-oxygen Frankel_EN Neff_WE et al. Neff_WE et al..
Chemical Synthesis
Metabolism
Biological Activity It reacts with DNA in the presence of Fe ions and ascorbic acid Fujimoto_K et al..
Genetic Information
Note
Spectral Information
Mass Spectra GC-EI-MS(after reduction and TMS-derivatization) Neff_WE et al.: m/e=468[M]; 439[M-CH2CH3]; 437[M-OCH3]; 378[M-HOTMS]; 349[439-HOTMS]; 271[SMTO=CHCH=CH(CH2)6COOCH3]; 197[M-271]; CI-MS(110): m/e=339[M+H-H20]; 323[M-OOH]; 305[323-H2O]; 199[CHOCH=CH(CH2)6COOCH3+H]
UV Spectra Conjugated diene: λ max=232nm Neff_WE et al.
IR Spectra OOH group: 3700-3140cm-1[bonded], 3520-3510cm-1[free]; conjugated cis,trans diene: 985-979cm-1, 953-935cm-1; isolated trans unsaturation: 968-960cm-1 Neff_WE et al.
NMR Spectra 1H-NMR Neff_WE et al.: C2: 2.31ppm; C7, 11, 17: 2.08ppm; C8, 9, 12, 13, 15: 5.25-6.25ppm; C10, 16: 4.34ppm; C14: 6.55ppm; C18: 0.93ppm; OOH: 8.04ppm Neff_WE et al.
Other Spectra
Chromatograms
Reported Metabolites, References
Biospecies ID Compound Name Reference Comment
n.a. LBF18304HP04 See above. Frankel_EN 1984
n.a. LBF18304HP04 See above. Fujimoto_K et al. 1984
n.a. LBF18304HP04 See above. Neff_WE et al. 1984
n.a. LBF18304HP04 See above. Neff_WE et al. 1982


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