LBF15306CV02
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=XPR8045 | |LipidBank=XPR8045 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR8045 |
| LipidMaps | LMFA03120026 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF15306CV02.mol |
| clavirin II <<8043>> | |
|---|---|
| |
| Structural Information | |
| Systematic Name | (E) -2- [ (R) -2-acetoxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] acetaldehyde |
| Common Name |
|
| Symbol | |
| Formula | C17H22O4 |
| Exact Mass | 290.151809192 |
| Average Mass | 290.35418 |
| SMILES | CCCCCC=CC[C@](OC(C)=O)(C=1)C(=CC=O)C(=O)C1 |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | [a]D -33.7°(C 0.43, CHCl3)<<8043>> |
| Solubility | |
| Spectral Information | |
| Mass Spectra | |
| UV Spectra | |
| IR Spectra | |
| NMR Spectra | 1H-NMR(500MHz,CDCl3)dppm0.88(3H,t,J=7.1Hz),1.20-1.40(6H,m),1.95(2H,brq,J=7.2Hz),2.09(3H,s),2.88(1H,dd,J=7.1,14.5Hz),2.91(1H,dd,J=7.5,14.5Hz),5.23(1H,ddd,J=1.6,7.2,10.9Hz),5.62(1H,ddd,J=7.1,7.5,10.9Hz),6.53(1H,d,J=8.0Hz),6.54(1H,d,J=6.2Hz),7.65(1H,d,J=6.2Hz),10.33(1H,d,J=8.0Hz).<<8043>> 13C-NMR(125MHz,CDCl3)dppm14.0,21.3,22.5,27.5,28.9,31.4,37.3,84.4,120.1,125.6,134.8,136.5,149.4,159.3,169.2,190.6,192.5.<<8043>> |
| Chromatograms | |
