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-13,15-Epidioxy-16-Hydroperoxy-9,11-Octadecadienoate
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Formula
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C19H32O6
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Exact Mass
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356.219888756
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Average Mass
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356.45378
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SMILES
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C(O1)(CC(C=CC=CCCCCCCCC(=O)OC)O1)C(CC)OO
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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)<<8081>>: m/e=397[M-CH3], 131[SMTO=CHCH2CH3]; GC-EI-MS(after reduction(NaBH4 or KI) and TMS-derivatization)<<8077>>: m/e=311[SMTO=CH-CH=CH-CH=CH-(CH2)7COOCH3]; 131[SMTO=CHCH2CH3]
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UV Spectra
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Conjugated cis, trans diene: lmax=234-237nm, conjugated trans, trans diene: lmax=231-234nm <<8078/8081/8083/8084/8088>>
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IR Spectra
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OOH group: 3720-3140cm-1[bonded], 3530-3520cm-1[FREE]; olefinic protons: 3020-3000cm-1; conjugated cis, trans diene : 989-980cm-1, 955-947cm-1; conjugatedtrans, trans diene: 992-984cm-1, 955cm-1<<8078/8081/8083/8084/8085/8088>>
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NMR Spectra
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1H-NMR<<8081/8083/8084/8088>>: C9: 5.46-5.78; C10: 5.99-6.05; C11: 6.26-6.67; C12: 5.53- 5.62; C13: 4.75-4.84; C14: 2.23-2.47, 2.79-2.88; C15: 4.47-4.49; C16: 3.86-4.15; OOH: 8.98-9.55ppm; J9-15=10.0-11.0[cis]; J9-10=15.1-15.5[trans]; J11-12=14.5-15.4Hz[trans]
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Other Spectra
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Chromatograms
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