LBF18207OX01
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8047 | |LipidBank=DFA8047 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8047 |
| LipidMaps | LMFA01060072 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18207OX01.mol |
| |
| Structural Information | |
| Systematic Name | 13-Oxo-9,11-Octadecadienoic Acid/13-Oxo-9,11-Octadecadienoate |
| Common Name | |
| Symbol | |
| Formula | C18H30O3 |
| Exact Mass | 294.21949482599996 |
| Average Mass | 294.429 |
| SMILES | CCCCCC(=O)C=CC=CCCCCCCCC(O)=O |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | GC-EI-MS(after methanolysis and trimethylsilylation)<<8014/8071/8012/8069>>: m/e=308[M], 277[M-OCH3], 252[M-CH2=C H-CH2CH3], 237[M-(CH2)4CH3], 209[M-C(O)(CH2)4CH3], 151[M-(CH2)7COOCH3], GC-EI-MS(TMS)<<8013>>: m/e=366[M], 341[M-CH3], 295[M-(CH2)4CH3], 276[M-HOTMS], 166[M-(CH2)6C(=O)OTMS]; REARRA |
| UV Spectra | lMeOH/max=277-278nm(e=20300)<<8013/8059/8056>>(038/078/075), l EtOH /max=278nm<<8013>>, lmax=267nm(cyclohexane)<<8071>>, DNP hydrazone: lCHCl3/max=388, 304, 265nm<<8075>> |
| IR Spectra | Trans, trans unsaturations(strong absorption at 1000-990cm-1), cis, trans unsaturations(960-955cm-1), unsaturated ketone(1695-1600cm-1)<<8013/8059/8056/8071>> |
| NMR Spectra | 1H-NMR<<8013/8071>>: C8(2.20-2.23ppm), C9, 10, 12(6.06-6.21ppm), C11(7.02-7.51ppm) C14(2.54ppm) |
| Chromatograms | |
