LBF18203HP01
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8056 | |LipidBank=DFA8056 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8056 |
| LipidMaps | LMFA01040040 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18203HP01.mol |
| |
| Structural Information | |
| Systematic Name | Methyl-10,12-Epidioxy-9-Hydroperoxy-13,15-Octadecadienoate |
| Common Name | |
| Symbol | |
| Formula | C19H32O6 |
| Exact Mass | 356.219888756 |
| Average Mass | 356.45378 |
| SMILES | C(O1)(CC(C=CC=CCC)O1)C(OO)CCCCCCCC(=O)OC |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | GC-EI-MS(after reduction(PH3P) and TMS)<<8081>>: m/e=397[M-CH3]; 259[SMTO=CH(CH2)7COOCH3]; GC-EI-MS(after reduction with NaBH4 or KI andTMS)<<8077>>: m/e=259[SMTO=CH(CH2)7COOCH3]; 183[SMTO=CH-CH=CH-CH=CH-CH2CH3] |
| UV Spectra | Conjugated diene: lmax=231-236nm <<8078/8081/8083/8084>> |
| IR Spectra | OOH group: 3520 cm-1[free], 3700-3100cm-1[bonded]; olefinic protons: 3020-3000cm-1; CONJUGATE TRANS, CIS DIENES: 990-980cm-1, 955-947cm-1<<8079/8081/8083/8084/8085>> |
| NMR Spectra | 1H-NMR<<8081/8084/8083>>: C9: 3.92-4.21; C10: 4.45-4.47; C11: 2.19-2.47, 2.81-2.87; C12: 4.77-4.80; C13: 5.57-5.62; C14: 6.65-6.68; C15: 5.96-6.65; C16: 5.50-5.55; OOH: 9.05-9.56ppm; J13-14=15Hz[C13-14 : trans]; J15-16=10Hz[C15-16: cis]13C-NMR<<8081/8084>>: C9: 86.0; C10, 12: 83.8, 83.0 |
| Chromatograms | |
