LBF18205HP01
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8075 | |LipidBank=DFA8075 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8075 |
| LipidMaps | LMFA01040056 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18205HP01.mol |
| |
| Structural Information | |
| Systematic Name | Methyl-12,15-Epdioxy-16-Hydroperoxy-9,13-Octadecadienoate |
| Common Name | |
| Symbol | |
| Formula | C19H34O6 |
| Exact Mass | 358.23553882 |
| Average Mass | 358.46966000000003 |
| SMILES | COC(=O)CCCCCCCCCCC(C=1)OOC(C1)C(CC)OO |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | GC-EI-MS(after reduction(PH3P) and TMS-derivatization)<<8085>>: m/e=412[M]; 322[M-HOTMS]; 281[M-131]; 197[CH2CH=CH(CH2)7COOCH3]; 183[CH=CH(CH2)7COOCH3]; 131[SMTO=CHCH2CH3]; GC-EI-MS(after reduction, hydrogenation and TMS-derivatization)<<8085>> |
| UV Spectra | |
| IR Spectra | OOH group: 3635-3300cm-1[bonded]; olefinic protons: 3005cm-1; isolated trans unsaturation: 965cm-1 <<8085>> |
| NMR Spectra | 1H-NMR<<8085>>: C8: 2.05ppm; C9, 10: 5.45ppm; C11: 2.0ppm; C12: 4.48ppm; C13, 14: 5.98ppm; C15: 4.65ppm; C16: 4.22ppm; C17: 1.6ppm; OOH: 8.65ppm |
| Chromatograms | |
