LBF18109MO02

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Upper classes: LB LBF



GlcNAca/b1-3Xyla-4Galb1-3GalNAca1-4(NeuAc?1-2NeuGc4Mea1-3)GalNAcb1-4(EtnP-6)GlcNAcb1-3Manb1-4Glcb1-1Cer
LBF18109MO02.png
Structural Information
12-Hydroxy-11,13-Dimethoxy-9-Octadecenoic Acid
Formula C20H38O5
Exact Mass 358.271924326
Average Mass 358.51272
SMILES C(CCC(C(C(OC)C=CCCCCCCCC(O)=O)O)OC)CC
Physicochemical Information
Spectral Information
Mass Spectra GC-EI-MS(after methanolysis and trimethylsilylation) Gardner et al.: m/e=329[M-CHOCH3(CH2)4CH3], 309[M-CH3(CH2)4-2CH3OH], 227[CHOCH3CH=CH(CH2)7COOCH3], 217[M-227](standard peak), 300[227+TMS], 115[CHOCH3(CH2)4CH3]
UV Spectra
IR Spectra Methyl ester(CS2) Gardner et al.: cis olefin(756cm-1), bonded OH(3460cm-1), free OH(3555cm-1)
NMR Spectra 1H-NMR(methyl ester;CDCl3,300MHz) Gardner et al.: C9(5.70ppm), C10(5.27ppm), C11(3.98ppm), C12(3.56ppm), C13(3.13ppm), OH(2.48ppm), C11OCH3(3.36ppm), C13OCH3(3.28ppm), J9-10=11.2Hz(cis unsaturation)
Other Spectra
Chromatograms
Reported Metabolites, References
Biospecies ID Compound Name Reference Comment
n.a. LBF18109MO02 See above. Gardner_HW et al. 1984