LBF20406HP02
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8080 | |LipidBank=DFA8080 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8080 |
| LipidMaps | - |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF20406HP02.mol |
| |
| Structural Information | |
| Systematic Name | 8-Hydroperoxy-5,9,11,14-Eicosatetraenoic Acid/8-Hydroperoxy-5,9,11,14-Eicosatetraenoate |
| Common Name | |
| Symbol | |
| Formula | C20H32O4 |
| Exact Mass | 336.23005951199997 |
| Average Mass | 336.46567999999996 |
| SMILES | C(CC=CCC=CC=CC(OO)CC=CCCCC(O)=O)CCC |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | GC-EI-MS(Me-ester; after reduction and TMS)<<8080/8098/8116>>: m/e=406[M]; 316[M-HOTMS]; 65[SMTO=CHCH=CHCH=CHCH2CH=CH(CH2)4CH3]; GC-EI-MS(Me-ester; after reduction and TBDMS)(114): m/e=448[M], 391[M-(CH3)3C]; GC-EI-MS(Me-ester;after reduction, hydrogenation and TMS) |
| UV Spectra | UV<<8099>> conjugated diene: lmax=235nm, UV(Me-ester)<<8098>> conjugated diene: lmax=232.5nm, UV(Me-ester; after reduction)<<8105>> conjugated trans, cis diene:lmax=236nm, conjugated trans, trans diene: lmax=232.5n |
| IR Spectra | IR(me-ester; after reduction)<<8105>> conjugated trans, cis diene: 985, 950cm-1, conjugated trans, trans diene: 989cm-1; IR(Me-ester)<<8098>>: OOH group: 3400cm-1 |
| NMR Spectra | 1H-NMR(Me-ester)<<8098>>: OOH: 8.3ppm |
| Chromatograms | |
