LBF18302HP02
From Metabolomics.JP
| IDs and Links | |
|---|---|
| LipidBank | DFA8064 |
| LipidMaps | LMFA01040048 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18302HP02.mol |
| |
| Structural Information | |
| Systematic Name | Methyl-13,15-Dihydroperoxy-9,11,16-Octadecatrienoate |
| Common Name | |
| Symbol | |
| Formula | C19H32O6 |
| Exact Mass | 356.219888756 |
| Average Mass | 356.45378 |
| SMILES | CC=CC(OO)CC(OO)C=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 and TMS-derivatization)<<8084>>: m/e=468[M]; 453[M-OCH3]; 437[M-OCH3]; 378[M-HOTMS]; 311[SMTO=CHCH=CHCH=CH(CH2)7COOCH3]; 143[SMTO=CHCH=CHCH3] |
| UV Spectra | Conjugated diene: lmax=234-235nm<<8084>> |
| IR Spectra | OOH group: 3700-3140cm-1[bonded], 3520-3510cm-1[free]; conjugated cis, trans diene: 985-979cm-1, 953-935cm-1; isolated trans unsaturation: 968-960cm-1<<8084>> |
| NMR Spectra | 1H-NMR<<8084>>: C2: 2.31-2.32ppm; C8, 14: 1.8-2.2ppm; C9, 10, 12, 16, 17: 5.25-6.20ppm; C11: 6.63ppm; C13, 15: 4.48-4.50ppm; C18: 1.8ppm; OOH: 7.94-8.08ppm<<8084>> |
| Chromatograms | |
