LBF18304HP02
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| + | {{Hierarchy|{{PAGENAME}}}} | ||
| + | |||
{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8061 | |LipidBank=DFA8061 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8061 |
| LipidMaps | LMFA01040045 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18304HP02.mol |
| |
| Structural Information | |
| Systematic Name | Methyl-9,16-Dihydroperoxy-10,12,14-Octadecatrienoate |
| Common Name | |
| Symbol | |
| Formula | C19H32O6 |
| Exact Mass | 356.219888756 |
| Average Mass | 356.45378 |
| SMILES | COC(=O)CCCCCCCC(OO)C=CC=CC=CC(CC)OO |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | GC-EI-MS(after reduction and TMS-derivatization)<<8084>>, GC-EI-MS(after reduction, hydrogenation and TMS-derivatization)<<8078/8084>>, GC-EIMS(after reduction,hydrogenation and TBDMS-derivatization)<<8078>>,CI-MS<<8089>> |
| UV Spectra | Conjugated triene: lmax=258-260, 268-269, 278-280nm<<8078/8081/8084>> |
| IR Spectra | OOH group: 3712-3140cm-1[bonded], 3530-3510cm-1[free]; olefinic protons: 3005cm-1; conjugated trans, cis, trans triene: 960cm-1; conjugated trans, trans, trans triene: 996-991cm-1<<8078/8081/8084>> |
| NMR Spectra | 1H-NMR<<8081/8084>>: C2: 2.30-2.37ppm; C8,17: 1.50-1.85ppm; C9, 16: 4.34-4.42ppm; C10, 11, 12, 13, 14, 15: 5.25-6.90ppm; C18: 0.94-0.95ppm; OOH:7.70-7.94ppm |
| Chromatograms | |
