LBF18108OX01

From Metabolomics.JP
(Difference between revisions)
Jump to: navigation, search
 
 
Line 1: Line 1:
 +
{{Hierarchy|{{PAGENAME}}}}
 +
 
{{Metabolite
 
{{Metabolite
 
|LipidBank=DFA8017
 
|LipidBank=DFA8017

Latest revision as of 09:00, 1 October 2008



Upper classes



LBF18108OX01.png
Structural Information
Systematic Name 12,13-Epoxy-9-Oxo-10-Octadecenoic Acid
Common Name
Symbol
Formula C18H30O4
Exact Mass 310.21440944799997
Average Mass 310.4284
SMILES C(C(C=CC(=O)CCCCCCCC(O)=O)1)(CCCCC)O1
Physicochemical Information
Melting Point
Boiling Point
Density
Optical Rotation
Reflactive Index
Solubility
Spectral Information
Mass Spectra GC-EI-MS(after methanolysis and trimethylsilylation)<<8013>>, GC-EI-MS(after NaBH4-reduction, methanolysis and trimethylsilylation)<<8053/8014>> GC-EI-MS(after BF3-MeOH treatment and trimethylsilylation)<<8056/8053>>: m/e=428[M], 413[M-CH3], 328[CH3OCH-CH=CH-C(O)-(CH2)7-C(OTMS)OCH3], 173[SMTO=CH(CH2)4CH3]
UV Spectra lether/max=229-230nm; e=16500 (a,b-unsaturated carbonyl)<<8013/8056>>
IR Spectra Methyl ester: trans monoene(973cm-1), trans epoxide(885cm-1), cis epoxide(825 cm-1), conjugated carbonyl(1700, 1680, and 1635cm-1) <<8013>>
NMR Spectra 1H-NMR: C8(2.52ppm), C10(6.34-6.36ppm), C11(6.57-6.63ppm), C12(3.2ppm; trans epoxide), C13(2.9ppm; trans epoxide), C12(3.47ppm; cis epoxide), C13(3.14ppm; cis epoxide), J12-13=2Hz(trans epoxide), J12-13=4Hz(cis epoxide), J10-11=16Hz(trans olefin)
Chromatograms




Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox