LBF18108HO04
From Metabolomics.JP
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8032 |
| LipidMaps | LMFA01050134 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18108HO04.mol |
| |
| Structural Information | |
| Systematic Name | 9,12,13-Trihydroxy-10-Octadecenoic Acid/9,12,13-Trihydroxy-10-Octadecenoate |
| Common Name | |
| Symbol | |
| Formula | C18H34O5 |
| Exact Mass | 330.240624198 |
| Average Mass | 330.45956 |
| SMILES | CCCCCC(O)C(O)C=CC(O)CCCCCCCC(O)=O |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | GC-EI-MS(after methanolysis and trimethylsilylation)<<8059/8017/8056/8069/8009/8066/8012>>: m/e=545[M-CH3], 529[M-OCH3], 460[rearrangment peak], 259[SMTO=CH-(CH2)7COOCH3], 173[SMTO=CH-(CH2)4CH3], 387[M-173], 301[M-259], 298[M-HOTMS], GC-EI-MS(after methanolysis, trimethylsilylation and isopropylidene treatment), GC-EI-MS(after methanolysis, hydrogenation and trimethylsilylation) |
| UV Spectra | |
| IR Spectra | Methyl ester: olefinic trans unsaturation(990-965 cm-1), free OH(3620-3595 cm-1), bonded OH(3640-3160cm-1)<<8059/8017/8056/8009/8071>> |
| NMR Spectra | 1H-NMR(methyl ester)<<8017/8069/8009>>:olefinic protons(5.74-5.86ppm), C9, 12(3.7-4.2ppm), C13(3.2-3.77ppm), OH(3.6ppm) |
| Chromatograms | |
