LBF18108HO01
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8013 | |LipidBank=DFA8013 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8013 |
| LipidMaps | LMFA01050119 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18108HO01.mol |
| |
| Structural Information | |
| Systematic Name | 12,13-Epoxy-9-Hydroxy-10-Octadecenoic Acid/12,13-Epoxy-9-Hydroxy-10-Octadecenoate |
| Common Name | |
| Symbol | |
| Formula | C18H32O4 |
| Exact Mass | 312.23005951199997 |
| Average Mass | 312.44428 |
| 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)<<8017/8056/8009/8012/8071>>: m/e=398[M], 383[M-CH3], 367[M-OCH3], 327[M-(CH2)4CH3], 241[M-(CH2)7COOCH3], 285[CH=CH-CH(OTMS)-(CH2)7COOCH3], 259[SMTO=CH-(CH2)7COOCH3]GC-EI-MS(after methanolysis and trimethylsiltlation under acidity)<<8052>> GC-EI-MS(after BF3-MeOH treatment and trimethylsilylation)<<8057>> |
| UV Spectra | l=277 and 316nm(very weak absorption)<<8009>> |
| IR Spectra | Methyl ester<<8017/8056/8009/8063/8071>>: trans olefin(965-958cm-1), trans epoxide( 890-874cm-1), cis epoxide(weak absorption; 845 and 830cm-1), free OH(3600cm-1)bonded OH(3640-3380cm-1) |
| NMR Spectra | 1H-NMR<<8052/8017/8056/8009>>: C9(3.9-4.2ppm), C10(5.93-5.95ppm), C11(5.41-5.53ppm), C12(3.09-3.1ppm; trans epoxide), C13(2.81-2.83ppm; trans epoxide), C12, 13(2.9- 3.4ppm; cis epoxide),OH proton(3.6ppm), J10-11=15.6Hz(trans unsaturation),J12-13=2-2.2Hz(trans epoxide) |
| Chromatograms | |
