LBF18303HP06
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8063 | |LipidBank=DFA8063 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8063 |
| LipidMaps | LMFA01040047 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18303HP06.mol |
| |
| Structural Information | |
| Systematic Name | Methyl-10,12-Dihydroperoxy-8,13,15-Octadecatrienoate |
| Common Name | |
| Symbol | |
| Formula | C19H32O6 |
| Exact Mass | 356.219888756 |
| Average Mass | 356.45378 |
| SMILES | CCC=CC=CC(OO)CC(OO)C=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=468[M]; 453[M-OCH3]; 437[M-OC H3]; 378[M-HOTMS]; 271[SMTO=CHCH=CH(CH2)6COOCH3]; 183[SMTO=CHCH=CHCH=CHCH2 CH3]; CI-MS(110) m/e=339[M+H-H20]; 323[M-OOH]; 305[323-H20]; 199[CHOCH=CH(CH2)6COOCH3+H] |
| UV Spectra | Conjugated diene: lmax=231-233nm<<8084>> |
| IR Spectra | OOH group: 3700-3140cm-1[bonded], 3520-3510cm-1[free]; conjugated trans, cis diene: 985-979cm-1, 953-935cm-1; isolated trans unsaturation: 968-960cm-1<<8084>> |
| NMR Spectra | 1H-NMR<<8084>>: C2, 7, 11, 17: 1.8-2.5ppm; C8, 9, 13, 15, 16: 5.3-6.1ppm; C10, 12: 4.49- 4.51ppm; C14: 6.60-6.63ppm; C18: 1.01-1.10ppm; OOH: 8.02-8.05ppm |
| Chromatograms | |
