LBF20406CV01
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=XPR8035 | |LipidBank=XPR8035 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR8035 |
| LipidMaps | LMFA03120016 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF20406CV01.mol |
| clavulolactone II <<8039>> | |
|---|---|
| |
| Structural Information | |
| Systematic Name | (R) -4-{ (1E,3E) -3- [ (S) -2-acetoxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -1-propenyl}-4-butanolide |
| Common Name |
|
| Symbol | |
| Formula | C22H28O5 |
| Exact Mass | 372.193674006 |
| Average Mass | 372.45472000000007 |
| SMILES | CC(=O)O[C@@](CC=CCCCCC)(C=2)C(C(C2)=O)=CC=C[C@H](O |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | [a]D -25.6°(C 0.26, CHCl3)<<8039>> |
| Solubility | |
| Spectral Information | |
| Mass Spectra | EIMS m/z 372 (M+). HREIMS m/z 372.1920 for C22H28O5, calcd 372.1937.<<8039>> |
| UV Spectra | lEtOHmax 292 nm(e16500),231 nm(e12500)<<8039>> |
| IR Spectra | nfilmmax1778,1745, 1704, 1644, and 1231cm-1<<8039>> |
| NMR Spectra | 1H-NMR(400MHz,CDCl3)dppm0.87(3H,t,J=7.2Hz),1.20-1.34(6H,m),1.94(2H,brq,J=6.3Hz),2.02(3H,s),2.04(1H,m),2.52(1H,m),2.55(2H,m),2.71(1H,brdd,J=8.1,14.2Hz),2.91(1H,brdd,J=7.1,14.2Hz),5.15(1H,m),5.15(1H,m),5.52(1H,m),6.17(1H,dd,J=4.9,14.7Hz),6.42(1H,d,J=6.1Hz),6.82(1H,ddd,J=1.5,12.0,14.7Hz),6.91(1H,brd,J=12.0Hz),7.50(1H,brd,J=6.1Hz).<<8039>> 13C-NMR(100MHz,CDCl3)dppm14.0,21.2,22.5,27.4,27.7,28.2,29.0,31.5,35.8,78.6,85.2,121.0,124.9,128.9,135.06,135.14,137.2,140.8,158.0,169.3,176.2,193.3.<<8039>> |
| Chromatograms | |
