LBF18203HP04
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8074 | |LipidBank=DFA8074 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8074 |
| LipidMaps | LMFA01040055 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18203HP04.mol |
| |
| Structural Information | |
| Systematic Name | Methyl-10,13-Epdioxy-9-Hydroperoxy-11,15-Octadecadienoate |
| Common Name | |
| Symbol | |
| Formula | C19H32O6 |
| Exact Mass | 356.219888756 |
| Average Mass | 356.45378 |
| SMILES | CCC=CCC(C=1)OOC(C1)C(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(PH3P) and TMS-derivatization)<<8085>>: m/e=412[M]; 322[M-HOTMS]; 259[SMTO=CH(CH2)7COOCH3]; 153[M-259]; 69[CH2CH=CHCH2CH3]; 55[CH=CHCH2CH3]; GC-EI-MS(after reduction, hydrogenation, and TMS-derivatization)(106): m/e=457[M-CH3-HOTMS] |
| 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: 1.6ppm; C9: 4.22ppm; C10: 4.65ppm; C11, 12: 5.98ppm; C13: 4.48ppm; C14: 2.0ppm; C15, 16: 5.45ppm; C17: 2.05ppm; OOH: 8.65ppm |
| Chromatograms | |
