LBF20406HO21
From Metabolomics.JP
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR6102 |
| LipidMaps | - |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF20406HO21.mol |
| |
| Structural Information | |
| Systematic Name | 12 (S) -Hydoxy-5,8,10,14- (Z,E,Z,Z) -eicosatetraenoic acid |
| Common Name | |
| Symbol | |
| Formula | C20H32O3 |
| Exact Mass | 320.23514489 |
| Average Mass | 320.46628 |
| SMILES | C(CC=CC[C@@H](C=CC=CCC=CCCCC(O)=O)O)CCC |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | METHYL ESTER ; [a]XD25=+1.50°(C=0.2, CHLOROFORM) <<1082>>, [a]XD22=+13°(C=1.5, ACETONE) <<1083>> |
| Solubility | DIETHYL ETHER , ACETONE , BENZENE <<1083>> |
| Spectral Information | |
| Mass Spectra | METHYL ESTER ; m/e 316, 303, 223, 191, 141, 107(base peak) <<1084>> |
| UV Spectra | METHYL ESTER ; l MeOHmax = 234nm <<1084>>METHYL ESTER ; l EtOHmax = 237nm(e 30500) <<1081>> |
| IR Spectra | NEAT : n 3480b, 1710, 1460, 1400cm-1 <<1083>> |
| NMR Spectra | 1H-NMR(250MHz, ACETONE-D6) ; d 6.58(dd, J=15.3, 11.0Hz, 1H, 10-CH), 5.97(t, J=11.0Hz, 1H, 9-CH), 5.72(dd, J=15.3, 6.2 Hz, 1H, 11-CH), 5.29(m, 5H, 5,6,8,14,15-CH), 4.16(q, J=6.3Hz, 1H, 12-CH), 2.94(t, J=6.1Hz, 2H, 7-CH), 2.27(t,J= 7.4Hz, 2H,2-CH), 2.22(m, 2H, 13-CH), 1.66 and 2.14(m, 2H, 4-and 16-CH), 0.87(t, J=6.3Hz, 3H, 20-CH) <<1083>>. 13NMR(C6D6) : 174.3, 137.77, 132.02, 129.98, 129.62, 128.88, 128.69, 125.96, 124.44 <<1083>> |
| Chromatograms | |
