LBF21406CV15
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| + | {{Hierarchy|{{PAGENAME}}}} | ||
| + | |||
{{Metabolite | {{Metabolite | ||
|LipidBank=XPR8034 | |LipidBank=XPR8034 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR8034 |
| LipidMaps | LMFA03120015 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF21406CV15.mol |
| clavulolactone I <<8038>> | |
|---|---|
| |
| Structural Information | |
| Systematic Name | (R) -4-{ (1Z,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 -7.8°(C 0.26, CHCl3)<<8038>> |
| Solubility | |
| Spectral Information | |
| Mass Spectra | EIMS m/z 372 (M+). HREIMS m/z 372.1916 for C22H28O5, calcd 372.1937.<<8038>> |
| UV Spectra | lEtOHmax 231 nm(log e4.14),292 nm(log e4.20)<<8038>> |
| IR Spectra | nfilmmax1770,1732, 1704, 1643, and 1230cm-1<<8038>> |
| NMR Spectra | 1H-NMR(500MHz,CDCl3)dppm0.88(3H,t,J=6.9Hz),1.20-1.35(6H,m),1.94(2H,m),1.97-2.04(1H,m),2.04(3H,s),2.48-2.58(1H,m),2.60(1H,d,J=9.5Hz),2.62(1H,dd,J=2.5,9.5Hz),2.70(1H,dd,J=8.3,14.6Hz),2.93(1H,dd,J=6.9,14.6Hz),5.18(1H,ddd,J=6.9,8.3,10.8Hz),5.53(1H,q,J=7.3Hz),5.53-5.59(1H,m),6.01(1H,ddd,J=0.6,8.7,10.9Hz),6.45(1H,d,J=6.1Hz),6.67(1H,ddd,J=1.2,10.9,12.8Hz),7.01(1H,d,J=12.8Hz),7.48(1H,d,J=6.1Hz).<<8038>> 13C-NMR(125MHz,CDCl3)dppm14.0,21.3,22.5,27.4,29.7,29.0,29.3,31.5,36.0,75.5,85.1,120.7,123.3,125.0,135.1,135.4,138.2,138.4,158.2,169.2,176.3,193.3.<<8038>> |
| Chromatograms | |
