LBF18104HP01
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8076 | |LipidBank=DFA8076 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8076 |
| LipidMaps | LMFA01040057 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18104HP01.mol |
| |
| Structural Information | |
| Systematic Name | Methyl-10,12,13,16-Bisepidioxy-9-Hydroperoxy-14-Octadecenoate |
| Common Name | |
| Symbol | |
| Formula | C19H32O8 |
| Exact Mass | 388.20971799999995 |
| Average Mass | 388.45258 |
| SMILES | C(C(O2)CC(O2)C(OO)CCCCCCCC(=O)OC)(C=1)OOC(CC)C1 |
| 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=259[SMTO=CH(CH2)7COOCH3]; 185[M-259]; GC-EI-MS(after reduction, hydrogenation, and TMS-derivatization)<<8085>>: m/e=389[M-259-HOTMS]; 387[M-261-HOTMS]; 297[387-HOTMS] |
| UV Spectra | |
| IR Spectra | |
| NMR Spectra | 1H-NMR<<8085>>: C8: 1.6ppm; C9: 4.08ppm; C10, 12, 13, 16: 4.45ppm; C11: 2.1-2.7ppm; C14, 15: 5.68ppm; OOH: 8.45ppm |
| Chromatograms | |
