LBF18108OX01
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8017 | |LipidBank=DFA8017 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8017 |
| LipidMaps | LMFA01060067 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18108OX01.mol |
| |
| 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 | |
