LBF21503HO01
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8097 | |LipidBank=DFA8097 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8097 |
| LipidMaps | LMFA03070014 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF21503HO01.mol |
| |
| Structural Information | |
| Systematic Name | Methyl 6-Hydroperoxy-4,8,11,14,17-Icosapentaenoate |
| Common Name | |
| Symbol | |
| Formula | C21H32O4 |
| Exact Mass | 348.23005951199997 |
| Average Mass | 348.47637999999995 |
| SMILES | C(CC=CCC=CCC=CCC(OO)C=CCCC(OC)=O)=CCC |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | GC-EI-MS(after reduction and TMS-derivatization)<<8109>>: m/e=404[M]; 389[M-CH3] 314[M-HOTMS], GC-EI-MS(after reduction, hydrogenation, and TMS-derivatization)<<8109>>: m/e=399[M-CH3]; 383[M-OCH3]; 367[399-CH3OH]; 299[SMTO=CH(CH2)13CH3] |
| UV Spectra | |
| IR Spectra | OOH group: 3400cm-1 <<8109>> |
| NMR Spectra | 1H-NMR<<8109>>: OOH proton: 8.5ppm |
| Chromatograms | |
