LBF18109HO03
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8014 | |LipidBank=DFA8014 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8014 |
| LipidMaps | LMFA01050120 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18109HO03.mol |
| |
| Structural Information | |
| Systematic Name | 12,13-Epoxy-11-Hydroxy-9-Octadecenoic Acid/12,13-Epoxy-11-Hydroxy-9-Octadecenoate |
| Common Name | |
| Symbol | |
| Formula | C18H32O4 |
| Exact Mass | 312.23005951199997 |
| Average Mass | 312.44428 |
| SMILES | C(C(C(O)C=CCCCCCCCC(O)=O)1)(CCCCC)O1 |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | GC-EI-MS(after methanolysis and trimethylsilylation)<<8093/8013/8059/8060/8063/8017/8014>>: m/e=398[M], 298[M-CH3(CH2)4CHO], 285[SMTO=CH-CH=CH(CH2)7COOCH3], 241[M-(CH2)7-COOCH3], 113[CH-(-O-)-CH-(CH2)4CH3]; GC-EI-MS(after methanolysis, trimethylsilylation and hydrogenation)<<8059>> |
| UV Spectra | |
| IR Spectra | Methyl ester: trans olefin(980-962cm-1), trans epoxide(900-890cm-1), OH(3590-3300cm-1) <<8093/8013/8066/8059/8057>> |
| NMR Spectra | 1H-NMR<<8013/8066/8060/8063/8017>>:trans-epoxy-cis-ene: C8(2.08ppm), C9(5.60-5.65ppm), C10(5.32-5.46ppm), C11(4.25-4.63ppm), C12(2.77-2.78ppm), C13(2.92-3.0ppm), J9-10=11Hz, J10-11=8Hz, J11-12=3-5Hz, J12-13=2-2.5Hz, trans-epoxy-trans-ene: C8(2.06ppm), C9, 10(5.54ppm) |
| Chromatograms | |
