LBF18302HP03

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Fatty acid (脂肪酸)

Glycerolipid (グリセロ脂質)

Sphingolipid (スフィンゴ脂質)

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Upper classes: LB LBF

IDs and Links
LipidBank	DFA8066
LipidMaps	LMFA01040050
CAS
KEGG	{{{KEGG}}}
KNApSAcK	{{{KNApSAcK}}}
mol	LBF18302HP03

Methyl-9,15-dihydroperoxy-10,12,16-octadecatrienoic acid
Structural Information
Systematic Name	Methyl-9,15-dihydroperoxy-10,12,16-octadecatrienoic acid
Common Name	Methyl-9,15-dihydroperoxy-10,12,16-octadecatrienoic acid
Symbol
Formula	C19H32O6
Exact Mass	356.219888756
Average Mass	356.45378
SMILES	CC=CC(OO)CC=CC=CC(OO)CCCCCCCC(=O)OC
Physicochemical Information
Melting Point
Boiling Point
Density
Optical Rotation
Refractive Index
Solubility
Source	It is produced from 9- 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=157[(CH2)7COOCH3] 143[SMTO=CHCH=CHCH3]
UV Spectra	Conjugated diene: λ max=237nm Neff_WE et al.
IR Spectra	OOH group: 3700-3140cm-1[bonded], 3520-3510cm-1[free]; conjugated trans, cis 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; C8, 14: 1.75-1.85ppm; C9, 15: 4.40ppm; C10, 11, 12, 13, 16, 17: 5.25-6.90ppm; C18: 1.8ppm; OOH: 7.83-7.88ppm Neff_WE et al.
Other Spectra
Chromatograms

Reported Metabolites, References
Biospecies ID Compound Name Reference Comment n.a. LBF18302HP03 See above. Frankel_EN 1984 n.a. LBF18302HP03 See above. Fujimoto_K et al. 1984 n.a. LBF18302HP03 See above. Neff_WE et al. 1984 n.a. LBF18302HP03 See above. Neff_WE et al. 1982