LBF18303HP03
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8052 | |LipidBank=DFA8052 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8052 |
| LipidMaps | LMFA01040015 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18303HP03.mol |
| |
| Structural Information | |
| Systematic Name | 13-Hydroperoxy-9,11,15-Octadecatrienoic Acid/13-Hydroperoxy-9,11,15-Octadecatrienoate |
| Common Name | |
| Symbol | |
| Formula | C18H30O4 |
| Exact Mass | 310.21440944799997 |
| Average Mass | 310.4284 |
| SMILES | CCC=CCC(OO)C=CC=CCCCCCCCC(O)=O |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | EI-MS(Me-ester; after reduction and hydrogenation)<<8020/8076>>: m/e=243[O=CH(CH2)11C(=OH)OCH3]; 214[CH2(CH2)10C(=OH)OCH3]; 211[O=CH(CH2)11C=O], GC-EI-MS(Me-ester; after reduction and TMS)<<8090/8077>>: m/e=380[M]; 365[M-CH3]; 311[SMTO=CH-CH=CH-CH=CH-(CH2)7-COOCH3] |
| UV Spectra | (Me-ester; after reduction; in etoh)<<8076>>, cis, trans, cis isomer: lmax=233nm, trans, trans, cis isomer: lmax=232nm |
| IR Spectra | (Me-ester; after reduction)<<8076/8077>>, cis, trans, cis isomer: 989-983 and 950-945cm-1; trans, trans, cis isomer: 992-983cm-1, (Me-ester)<<8078>>, OOH group: 3400cm-1 |
| NMR Spectra | 1H-NMR(cis,trans,cis-isomer)<<8011>>: C10: 5.95ppm; C11: 6.54ppm; C12: 5.54ppm; C13: 4.38ppm; J10-11=11Hz; J11-12=15Hz[C11-12: trans]; J12-13=8Hz 1H-NMR(cis,trans,cis-isomer; after reduction)<<8011>>: C10: 5.94ppm; C11: 6.49ppm; C12: 5.64ppm; C13: 4.20ppm |
| Chromatograms | |
