LBF18107MO01
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8035 | |LipidBank=DFA8035 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8035 |
| LipidMaps | LMFA01080004 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18107MO01.mol |
| |
| Structural Information | |
| Systematic Name | 13-Hydroxy-9,10-Dimethoxy-11-Octadecenoic Acid |
| Common Name | |
| Symbol | |
| Formula | C20H38O5 |
| Exact Mass | 358.271924326 |
| Average Mass | 358.51272 |
| SMILES | C(CCC(O)C=CC(C(OC)CCCCCCCC(O)=O)OC)CC |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | GC-EI-MS(after methanolysis and trimethylsilylation)<<8070>>: m/e=201[CHOCH3(CH2)7COOCH3](standard peak), 243[M-201] 173[SMTO=CH(CH2)4CH3] |
| UV Spectra | |
| IR Spectra | Methyl ester(CS2)<<8070>>: trans olefin(973-970cm-1), OH(3600 and 3440cm-1) |
| NMR Spectra | 1H-NMR(methyl ester; CDCl3, 300MHz)<<8070>>: C9(3.15-3.19ppm), C10(3.58-3.62ppm), C11(5.55-5.58ppm), C12(5.71ppm), C13(4.15ppm), C9OCH3(3.27-3.29ppm), C10OCH3(3.40-3.41ppm), J11-12=15.7Hz(trans unsaturation) |
| Chromatograms | |
