LBF18303HP05
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8060 | |LipidBank=DFA8060 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8060 |
| LipidMaps | LMFA01040044 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18303HP05.mol |
| |
| Structural Information | |
| Systematic Name | Methyl-9,12-Dihydroperoxy-10,13,15-Octadecatrienoate |
| Common Name | |
| Symbol | |
| Formula | C19H32O6 |
| Exact Mass | 356.219888756 |
| Average Mass | 356.45378 |
| SMILES | CCC=CC=CC(OO)C=CC(OO)CCCCCCCC(=O)OC |
| 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>>: m/e=453[M-CH3]; 437[M-OCH3]; 378[M-HOTMS]; 311[M-(CH2)7COOCH3]; 221[311-HOTMS]; 157[(CH2)7COOCH3], GC-EI-MS(after reduction, hydrogenation and TMS-derivatization)(102) m/e=443[M-OCH3] |
| UV Spectra | Conjugated diene: lmax=233-235nm<<8081/8084>> |
| IR Spectra | OOH group: 3712-3140cm-1[bonded], 3530-3510cm-1[free]; olefinic protons: 3005cm-1; conjugated trans, cis diene: 988-979cm-1, 953-935cm-1; isolated trans unsaturation: 968-960cm-1<<8081/8084>> |
| NMR Spectra | 1H-NMR<<8081/8084>>: C2: 2.3ppm; C8, 17: 1.8-2.2ppm; C9, 12: 4.40-4.42, 4.86ppm; C10, 11, 13, 14, 15, 16: 5.26-6.28ppm; C18: 1.02ppm; OOH: 8.07ppm |
| Chromatograms | |
