LBF182nnHP01
From Metabolomics.JP
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8069 |
| LipidMaps | LMFA01040053 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF182nnHP01.mol |
| |
| Structural Information | |
| Systematic Name | Methyl-11- (3,5-Epidioxy-2-Ethylcyclopentyl) -9-Hydroperoxy-10-Undecenoate |
| Common Name | |
| Symbol | |
| Formula | C19H32O6 |
| Exact Mass | 356.219888756 |
| Average Mass | 356.45378 |
| SMILES | C(C2CC)(O1)CC(C2C=CC(OO)CCCCCCCC(=O)OC)O1 |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | EI-MS(after reduction and TMS)<<8087>>: m/e=543[M-CH3]; 468[M-HOTMS]; 401[M-(CH2)7COOCH3]; 378[M-2xHOTMS]; 352[468-SMTO=CHCH2]; 323[352-CH2CH3]; 285[CH=CHCH(OTMS)(CH2)7COOCH3]; 259[SMTO=CH(CH2)7COOCH3]; 217[SMTO-CH=CH-CH=OTMS] |
| UV Spectra | |
| IR Spectra | OOH group: 3620-3010cm-1[bonded], 3520cm-1[free]; isolated trans unsaturation: 960cm-1<<8084>> |
| NMR Spectra | 1H-NMR<<8086/8087>>: C9: 4.26-4.35; C10: 5.47-5.52; C11: 5.44-6.03; C12: 2.66-2.92; C13: 4.42-4.53; C15: 4.53-4.66; C16: 1.90-2.16; OOH: 7.89-7.94; 13C-NMR<<8086/8087>>: C9: 86.3-86.6; C10: 129.8-132.4; C11: 132.4-135.0; C12: 45.9-50.8; C13: 79.8-80.5C14: 39.3-44.1; C15: 81.7-83.0; |
| Chromatograms | |
