LBF18109MO02: Difference between revisions

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|LipidMaps=LMFA01080003
|LipidMaps=LMFA01080003
|SysName=12-Hydroxy-11,13-Dimethoxy-9-Octadecenoic Acid
|SysName=12-Hydroxy-11,13-Dimethoxy-9-Octadecenoic Acid
|Mass Spectra=GC-EI-MS(after methanolysis and trimethylsilylation)<<8070>>: 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]
|Mass Spectra=GC-EI-MS(after methanolysis and trimethylsilylation)[[Reference:Gardner:HW:Weisleder_D:Nelson_EC:,J. Org. Chem.,1984,49,508|{{RelationTable/GetFirstAuthor|Reference:Gardner:HW:Weisleder_D:Nelson_EC:,J. Org. Chem.,1984,49,508}}]]: 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]
|IR Spectra=Methyl ester(CS2)<<8070>>: cis olefin(756cm<SUP><FONT SIZE=-1>-</FONT></SUP><SUP><FONT SIZE=-1>1</FONT></SUP>), bonded OH(3460cm<SUP><FONT SIZE=-1>-</FONT></SUP><SUP><FONT SIZE=-1>1</FONT></SUP>), free OH(3555cm<SUP><FONT SIZE=-1>-</FONT></SUP><SUP><FONT SIZE=-1>1</FONT></SUP>)
|IR Spectra=Methyl ester(CS2)[[Reference:Gardner:HW:Weisleder_D:Nelson_EC:,J. Org. Chem.,1984,49,508|{{RelationTable/GetFirstAuthor|Reference:Gardner:HW:Weisleder_D:Nelson_EC:,J. Org. Chem.,1984,49,508}}]]: cis olefin(756cm<SUP><FONT SIZE=-1>-</FONT></SUP><SUP><FONT SIZE=-1>1</FONT></SUP>), bonded OH(3460cm<SUP><FONT SIZE=-1>-</FONT></SUP><SUP><FONT SIZE=-1>1</FONT></SUP>), free OH(3555cm<SUP><FONT SIZE=-1>-</FONT></SUP><SUP><FONT SIZE=-1>1</FONT></SUP>)
|NMR Spectra=<SUP><FONT SIZE=-1>1</FONT></SUP>H-NMR(methyl ester;CDCl3,300MHz)<<8070>>: 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)
|NMR Spectra=<SUP><FONT SIZE=-1>1</FONT></SUP>H-NMR(methyl ester;CDCl3,300MHz)[[Reference:Gardner:HW:Weisleder_D:Nelson_EC:,J. Org. Chem.,1984,49,508|{{RelationTable/GetFirstAuthor|Reference:Gardner:HW:Weisleder_D:Nelson_EC:,J. Org. Chem.,1984,49,508}}]]: 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)
|NOTE Spectra=ORD analysis<<8070>>
|NOTE Spectra=ORD analysis[[Reference:Gardner:HW:Weisleder_D:Nelson_EC:,J. Org. Chem.,1984,49,508|{{RelationTable/GetFirstAuthor|Reference:Gardner:HW:Weisleder_D:Nelson_EC:,J. Org. Chem.,1984,49,508}}]]
}}
}}

Revision as of 00:00, 12 December 2008


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