LBF18108HP03: Difference between revisions

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

Structural Information
	Methyl-9,12,13,15-Bisepidioxy-16-Hydroperoxy-10-Octadecenoate


Formula	C19H32O8
Exact Mass	388.20971799999995
Average Mass	388.45258
SMILES	`C(O1)(C(CC)OO)CC(C(C=2)OOC(CCCCCCCC(=O)OC)C2)O1`
Physicochemical Information












Spectral Information
Mass Spectra	GC-EI-MS(after reduction(PH3P) and TMS-derivatization) Neff_WE et al.: m/e=313[M-131]; 131[SMTO=CHCH2CH3]; GC-EI-MS(after reduction, hydrogenation, and TMS-derivatization) Neff_WE et al.: m/e=389[SMTO=CH(CH2)2CH(OTMS)(CH2)7COOCH3]; 299[389-HOTMS]; 259[SMTO=CH(CH2)7COOCH3]
UV Spectra
IR Spectra
NMR Spectra	¹H-NMR Neff_WE et al.: C9, 12, 13, 15: 4.45ppm; C10, 11: 5.68ppm; C14: 2.1-2.7ppm; C16: 4.08 ppm; C17: 1.6ppm; OOH: 8.45ppm
Other Spectra
Chromatograms

Reported Metabolites, References

Biospecies	ID	Compound Name	Reference	Comment
n.a.	LBF18108HP03	See above.	Frankel_EN 1984
n.a.	LBF18108HP03	See above.	Neff_WE et al. 1984

@@ Line 5: / Line 5: @@
 |LipidMaps=LMFA01040058
 |SysName=Methyl-9,12,13,15-Bisepidioxy-16-Hydroperoxy-10-Octadecenoate
-|Mass Spectra=GC-EI-MS(after reduction(PH3P) and TMS-derivatization)<<8085>>: m/e=313[M-131]; 131[SMTO=CHCH2CH3]; GC-EI-MS(after reduction, hydrogenation, and TMS-derivatization)<<8085>>: m/e=389[SMTO=CH(CH2)2CH(OTMS)(CH2)7COOCH3]; 299[389-HOTMS]; 259[SMTO=CH(CH2)7COOCH3]
+|Mass Spectra=GC-EI-MS(after reduction(PH3P) and TMS-derivatization)[[Reference:Neff_WE:Frankel_EN:,Lipids,1984,19,952|{{RelationTable/GetFirstAuthor|Reference:Neff_WE:Frankel_EN:,Lipids,1984,19,952}}]]: m/e=313[M-131]; 131[SMTO=CHCH2CH3]; GC-EI-MS(after reduction, hydrogenation, and TMS-derivatization)[[Reference:Neff_WE:Frankel_EN:,Lipids,1984,19,952|{{RelationTable/GetFirstAuthor|Reference:Neff_WE:Frankel_EN:,Lipids,1984,19,952}}]]: m/e=389[SMTO=CH(CH2)2CH(OTMS)(CH2)7COOCH3]; 299[389-HOTMS]; 259[SMTO=CH(CH2)7COOCH3]
-|NMR Spectra=<SUP><FONT SIZE=-1>1</FONT></SUP>H-NMR<<8085>>: C9, 12, 13, 15: 4.45ppm; C10, 11: 5.68ppm; C14: 2.1-2.7ppm; C16: 4.08 ppm; C17: 1.6ppm; OOH: 8.45ppm
+|NMR Spectra=<SUP><FONT SIZE=-1>1</FONT></SUP>H-NMR[[Reference:Neff_WE:Frankel_EN:,Lipids,1984,19,952|{{RelationTable/GetFirstAuthor|Reference:Neff_WE:Frankel_EN:,Lipids,1984,19,952}}]]: C9, 12, 13, 15: 4.45ppm; C10, 11: 5.68ppm; C14: 2.1-2.7ppm; C16: 4.08 ppm; C17: 1.6ppm; OOH: 8.45ppm
 }}