LBF18102HP01
From Metabolomics.JP
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8067 |
| LipidMaps | LMFA01040051 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18102HP01.mol |
| |
| Structural Information | |
| Systematic Name | Methyl-10,12,13,15-Bisepidioxy-9-Hydroperoxy-16-Octadecenoate |
| Common Name | |
| Symbol | |
| Formula | C19H32O8 |
| Exact Mass | 388.20971799999995 |
| Average Mass | 388.45258 |
| SMILES | C(O1)(C(OO)CCCCCCCC(=O)OC)CC(C(O2)CC(C=CC)O2)O1 |
| 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=259[SMTO=CH(CH2)7COOCH3]; 185[M-259]; GC-EI-MS(after reduction, hydrogenation, and TMS-derivatization)(105): m/e=261[SMTO=CHCH2CH(OTMS)(CH2)2CH3]; 259[SMTO=CH(CH2)7COOCH3] |
| UV Spectra | |
| IR Spectra | OOH group: 3700-3150cm-1[bonded], 3530cm-1[free], isolated trans unsaturation: 960cm-1<<8084>> |
| NMR Spectra | 1H-NMR<<8084>>: C2: 2.3ppm; C9: 3.88ppm[C9-10 erythro], 4.17ppm[C9-10 threo]; C10, 12, 13, 15: 4.47ppm; C11, 14: 2.1-2.8ppm; C16: 5.88ppm; C17: 5.35ppm; C18: 1.73ppm; OOH: 8.73ppm[C9-10 erythro], 9.20ppm[C9-10 threo] <<8084>> |
| Chromatograms | |
