LBF18203HP03
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8059 | |LipidBank=DFA8059 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8059 |
| LipidMaps | LMFA01040043 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18203HP03.mol |
| |
| Structural Information | |
| Systematic Name | Methyl-13,15-Epidioxy-12-Hydroperoxy-9,16-Octadecadienoate |
| Common Name | |
| Symbol | |
| Formula | C19H32O6 |
| Exact Mass | 356.219888756 |
| Average Mass | 356.45378 |
| SMILES | C(O1)(CC(C=CC)O1)C(OO)CC=CCCCCCCCC(=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)<<8084>>: m/e=307[M-CH3- HOTMS]; 299[SMTO=CHCH2CH=CH(CH2)7COOCH3]; 113[M-299]; GC-EI-MS(after reduction, hydrogenation and TMS-derivatization)<<8084>>: m/e=457[M-CH3-HOTMS] |
| UV Spectra | |
| IR Spectra | OOH GROUP: 3660-3150cm-1[bonded], 3520cm-1[free]; olefinic protons: 3020-3002cm-1; isolated trans unsaturation: 960cm-1<<8084>> |
| NMR Spectra | 1H-NMR<<8084>> |
| Chromatograms | |
