LBF18207HO03
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8023 | |LipidBank=DFA8023 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8023 |
| LipidMaps | LMFA01050125 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18207HO03.mol |
| |
| Structural Information | |
| Systematic Name | 13-Hydroxy-9,11-Octadecadienoic Acid/13-Hydroxy-9,11-Octadecadienoate |
| Common Name | |
| Symbol | |
| Formula | C18H32O3 |
| Exact Mass | 296.23514489 |
| Average Mass | 296.44488 |
| SMILES | CCCCCC(O)C=CC=CCCCCCCCC(O)=O |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | GC-EI-MS(after methanolysis and trimethylsilylation)<<8013/8059/8018/8012/8004>>: m/e=382[M], 367[M-CH3], 351[M-OCH3], 311[M-(CH2)4CH3], 225[M-(CH2)7COOCH3], GC-EI-MS(after methanolysis, hydrogenation and trimethylsilylation)<<8059/8014>>, GC-EI-MS(after methanolysis and hydrogenation) <<8064>> |
| UV Spectra | lEtOH/max=234nm(conjugated diene)<<8014/8071>> |
| IR Spectra | Methyl ester: trans, trans isomer: trans, trans conjugated dinen(985cm-1), free OH(3600cm-1), bonded OH(3695-3318cm-1); cis, trans isomer: cis, trans conjugated diene(990, 968cm-1), olefinic(3005cm-1), free OH(3600cm-1), bonded OH(3700-3160cm |
| NMR Spectra | 1H-NMR(methyl ester): trans, trans olefinic protons(5.41ppm), cis,trans olefinic protons(5.91ppm), C13(4.15-4.20ppm), C8(2.07-2.10ppm) <<8017/8071>> |
| Chromatograms | |
