LBF18302HP02

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Upper classes: LB LBF



Methyl-13,15-dihydroperoxy- (9Z,11E,16E) -octadecatrienoic acid
LBF18302HP02.png
Structural Information
Systematic Name Methyl-13,15-dihydroperoxy- (cis-9,trans-11,trans-16) -octadecatrienoic acid
Common Name
  • Methyl-13,15-dihydroperoxy- (9Z,11E,16E) -octadecatrienoic acid
Symbol
Formula C19H32O6
Exact Mass 356.219888756
Average Mass 356.45378
SMILES CC=CC(OO)CC(OO)C=CC=CCCCCCCCC(=O)OC
Physicochemical Information
Melting Point
Boiling Point
Density
Optical Rotation
Refractive Index
Solubility
Source It is produced from 13- or 15-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]; 453[M-OCH3]; 437[M-OCH3]; 378[M-HOTMS]; 311[SMTO=CHCH=CHCH=CH(CH2)7COOCH3]; 143[SMTO=CHCH=CHCH3]
UV Spectra Conjugated diene: λ max=234-235nm 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: 2.31-2.32ppm; C8, 14: 1.8-2.2ppm; C9, 10, 12, 16, 17: 5.25-6.20ppm; C11: 6.63ppm; C13, 15: 4.48-4.50ppm; C18: 1.8ppm; OOH: 7.94-8.08ppm Neff_WE et al.
Other Spectra
Chromatograms
Reported Metabolites, References
Biospecies ID Compound Name Reference Comment
n.a. LBF18302HP02 See above. Frankel_EN 1984
n.a. LBF18302HP02 See above. Fujimoto_K et al. 1984
n.a. LBF18302HP02 See above. Neff_WE et al. 1982


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