LBF18206HP03
From Metabolomics.JP
| IDs and Links | |
|---|---|
| LipidBank | DFA8004 |
| LipidMaps | LMFA01040007 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18206HP03.mol |
| |
| Structural Information | |
| Systematic Name | 12-Hydroperoxy-9,13-Octadecadienoic Acid/12-Hydroperoxy-9,13-Octadecadienoate |
| Common Name | |
| Symbol | |
| Formula | C18H32O4 |
| Exact Mass | 312.23005951199997 |
| Average Mass | 312.44428 |
| SMILES | CCCCC=CC(OO)CC=CCCCCCCCC(O)=O |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | GC-EI-MS(after methanolysis, reduction and trimethylsilylation)<<8090/8019>>: m/e= 185[SMTO=CH-CH=CH-(CH2)3CH3], GC-EI-MS (after methylation, reduction and hydrogenation)<<8020>>: m/e= 229[CH(OH)(CH2)10COOCH3], 200[(CH2)10COOCH3+H], 197[C(OH)(CH2)10CO] GC-EI-MS(after methylation, reduction, hydrogenation and trimethylsilylation)<<8090>> |
| UV Spectra | |
| IR Spectra | After methanolyzation and reduction<<8091/8090>>: isolated double bond (3013-3010, 972-971cm-1) |
| NMR Spectra | 1H-NMR(after methanolyzation and reduction)<<8091>>: olefinic protons(5.55-5.59ppm), C10 (4.08-4.11ppm) |
| Chromatograms | |
