LBF18109MO02
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8034 | |LipidBank=DFA8034 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8034 |
| LipidMaps | LMFA01080003 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18109MO02.mol |
| |
| Structural Information | |
| Systematic Name | 12-Hydroxy-11,13-Dimethoxy-9-Octadecenoic Acid |
| Common Name | |
| Symbol | |
| Formula | C20H38O5 |
| Exact Mass | 358.271924326 |
| Average Mass | 358.51272 |
| SMILES | C(CCC(C(C(OC)C=CCCCCCCCC(O)=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=329[M-CHOCH3(CH2)4CH3], 309[M-CH3(CH2)4-2CH3OH], 227[CHOCH3CH=CH(CH2)7COOCH3], 217[M-227](standard peak), 300[227+TMS], 115[CHOCH3(CH2)4CH3] |
| UV Spectra | |
| IR Spectra | Methyl ester(CS2)<<8070>>: cis olefin(756cm-1), bonded OH(3460cm-1), free OH(3555cm-1) |
| NMR Spectra | 1H-NMR(methyl ester;CDCl3,300MHz)<<8070>>: C9(5.70ppm), C10(5.27ppm), C11(3.98ppm), C12(3.56ppm), C13(3.13ppm), OH(2.48ppm), C11OCH3(3.36ppm), C13OCH3(3.28ppm), J9-10=11.2Hz(cis unsaturation) |
| Chromatograms | |
