LBF17307HO02
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=XPR6201 | |LipidBank=XPR6201 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR6201 |
| LipidMaps | - |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF17307HO02.mol |
| |
| Structural Information | |
| Systematic Name | (S) , (Z,E,E) -12-Hydroxy-5,8,10-heptadecatrienoic acid |
| Common Name | |
| Symbol | |
| Formula | C17H28O3 |
| Exact Mass | 280.203844762 |
| Average Mass | 280.40242 |
| SMILES | CCCCC[C@H](O)C=CC=CCC=CCCCC(O)=O |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | METHYL ESTER ; [a]XD25 =+7.5°(C=0.2, CHLOROFORM) <<1088>> |
| Solubility | DIETHYL ETHER <<1081>> |
| Spectral Information | |
| Mass Spectra | METHYL ESTER TMS ETHER ; m/e 366(M+), 335, 295, 276, 225, 173, (128)<<1017>> METHYL ESTER ; 298(M+), 224 <<1088>> |
| UV Spectra | METHYL ESTER ; ETHANOL : 232nm(e 33,400)<<1081>>. METHANOL : 240nm <<1088>> |
| IR Spectra | |
| NMR Spectra | METHYL ESTER ; 1H-NMR(CDCl3) : d 6.17(dd, J=15.11, 10.36Hz, 1H, 10-CH), 6.04(dd, J=15,05, 10.52Hz, 1H, 9-CH), 5.66(dt, J=15.16, 6.48Hz, 1H), 5.60(dd, J=17.17, 7.04Hz, 1H, 11-CH), 5.42(m, 2H, 5-CH, 6-CH), 4.1(m, 1H, 12-CH), 3.66(s, 3H, COOCH3), 2.81(m, 2H, 7-CH), 2.36(t, J=7.51Hz, 2H, 2-CH), 2.1-0.85(m, 16H, CH2 and CH3) <<1088>> |
| Chromatograms | |
