LBF20406CV02
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| + | {{Hierarchy|{{PAGENAME}}}} | ||
| + | |||
{{Metabolite | {{Metabolite | ||
|LipidBank=XPR8036 | |LipidBank=XPR8036 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR8036 |
| LipidMaps | LMFA03120017 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF20406CV02.mol |
| clavulolactone III <<8038>> | |
|---|---|
| |
| Structural Information | |
| Systematic Name | (R) -4-{ (1E,3Z) -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 -7.3°(C 0.21, CHCl3)<<8039>> |
| Solubility | |
| Spectral Information | |
| Mass Spectra | EIMS m/z 372 (M+). HREIMS m/z 372.1961 for C22H28O5, calcd 372.1937.<<8039>> |
| UV Spectra | lEtOHmax 293 nm(e15500),229 nm(e17900)<<8039>> |
| IR Spectra | nfilmmax1778,1742, 1698, 1643, and 1232cm-1<<8039>> |
| NMR Spectra | 1H-NMR(400MHz,CDCl3)dppm0.88(3H,t,J=7.1Hz),1.22-1.33(6H,m),1.97(2H,brq,J=7.2Hz),2.03(3H,s),2.05(1H,m),2.47(1H,m),2.58(2H,dd,J=6.9,9.3Hz),2.65(1H,brdd,J=7.6,14.3Hz),2.84(1H,brdd,J=7.3,14.3Hz),5.10(1H,brdd,J=7.3,7.9Hz),5.22(1H,m),5.54(1H,m),6.08(1H,dd,J=7.3,15.6Hz),6.38(1H,d,J=6.1Hz),6.53(1H,d,J=11.3Hz),7.49(1H,d,J=6.1Hz),7.82(1H,brdd,J=11.3,15.6Hz).<<8039>> 13C-NMR(100MHz,CDCl3)dppm14.0,21.6,22.5,27.4,28.6,28.6,29.0,31.4,35.7,80.0,85.0,121.1,127.6,132.4,135.0,136.6,139.8,139.8,156.3,169.6,176.5,194.0.<<8039>> |
| Chromatograms | |
