GlcNAca/b1-3Xyla-4Galb1-3GalNAca1-4(NeuAc?1-2NeuGc4Mea1-3)GalNAcb1-4(EtnP-6)GlcNAcb1-3Manb1-4Glcb1-1Cer
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Structural Information
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Methyl-10,12,13,15-Bisepidioxy-9-Hydroperoxy-16-Octadecenoate
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Formula
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C19H32O8
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Exact Mass
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388.20971799999995
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Average Mass
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388.45258
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SMILES
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C(O1)(C(OO)CCCCCCCC(=O)OC)CC(C(O2)CC(C=CC)O2)O1
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Physicochemical Information
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Spectral Information
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Mass Spectra
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GC-EI-MS(after reduction(PH3P) and TMS-derivatization)
Neff_WE et al.: m/e=259[SMTO=CH(CH2)7COOCH3]; 185[M-259]; GC-EI-MS(after reduction, hydrogenation, and TMS-derivatization)(105): m/e=261[SMTO=CHCH2CH(OTMS)(CH2)2CH3]; 259[SMTO=CH(CH2)7COOCH3]
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UV Spectra
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IR Spectra
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OOH group: 3700-3150cm-1[bonded], 3530cm-1[free], isolated trans unsaturation: 960cm-1
Neff_WE et al.
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NMR Spectra
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1H-NMR
Neff_WE et al.: C2: 2.3ppm; C9: 3.88ppm[C9-10 erythro], 4.17ppm[C9-10 threo]; C10, 12, 13, 15: 4.47ppm; C11, 14: 2.1-2.8ppm; C16: 5.88ppm; C17: 5.35ppm; C18: 1.73ppm; OOH: 8.73ppm[C9-10 erythro], 9.20ppm[C9-10 threo]
Neff_WE et al.
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Other Spectra
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Chromatograms
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