LBF20406HO22
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=XPR6114 | |LipidBank=XPR6114 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR6114 |
| LipidMaps | LMFA03060021 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF20406HO22.mol |
| |
| Structural Information | |
| Systematic Name | (R) , (Z,E,Z,Z) -8-Hydroxy-5,9,11,14-eicosatetraenoic acid |
| Common Name | |
| Symbol | |
| Formula | C20H32O3 |
| Exact Mass | 320.23514489 |
| Average Mass | 320.46628 |
| SMILES | C(CC=CCC=CC=C[C@H](CC=CCCCC(O)=O)O)CCC |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | 8(S)-ISOMER METHYL ESTER ; [a]XD22=-4.75°(C=0.4, CHLOROFORM) <<1091>> |
| Solubility | ETHYL ACETATE <<1092>> |
| Spectral Information | |
| Mass Spectra | METHYL ESTER, TMS ETHER ; m/e 265 <<1092>>. 8(S)-ISOMER METHYL ESTER TMS ETHER ; m/e 406, 391, 316, 265, 243 <<1091>> |
| UV Spectra | METHYL ESTER ; l max = 235.8nm (e 28,000)<<1092>> |
| IR Spectra | |
| NMR Spectra | 8(S)-ISOMER METHYL ESTER ; 1H-NMR(CDCl3) : d 6.56(dd, J=14.5, 11.1Hz, 1H, 10-CH), 6.00(brt, J=11.1, 9.7Hz, 1H, 11-CH), 5.72(dd, J=7.3, 14.5Hz, 1H, 9-CH), 5.59-5.16(m, 5H), 4.23(q, 1H,8-CH), 3.71(s, 3H,OCH3), 2.95(t, 2H,13-CH), 2.35(t, 4H, 4,7-CH), 2.11(sextet, 4H), 1.73(pentet, 2H, 3-CH), 1.56(brs, S, 1H, OH), 1.32(m, 6H), 0.91(t, 3H, 20-CH) <<1091>> |
| Chromatograms | |
