LBF15306CV01
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=XPR8044 | |LipidBank=XPR8044 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR8044 |
| LipidMaps | LMFA03120025 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF15306CV01.mol |
| clavirin I <<8043>> | |
|---|---|
| |
| Structural Information | |
| Systematic Name | (Z) -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 -17.1°(C 0.48, CHCl3)<<8043>> |
| Solubility | |
| Spectral Information | |
| Mass Spectra | HREIMS m/z 230.1298 for C15H18O2 (M+-CH3CO2H), calcd 230.1307.<<8043>> |
| UV Spectra | |
| IR Spectra | nfilmmax1735,1714,1682, and 1227cm-1<<8043>> |
| NMR Spectra | 1H-NMR(500MHz,CDCl3)dppm0.88(3H,t,J=7.1Hz),1.20-1.36(6H,m),1.96(2H,brq,J=7.1Hz),2.05(3H,s),2.68(1H,dd,J=7.7,14.6Hz),2.77(1H,dd,J=7.4,14.6Hz),5.23(1H,dt,J=7.1,10.9Hz),5.59(1H,ddd,J=7.4,7.7,10.9Hz),6.21(1H,d,J=7.6Hz),6.49(1H,d,J=6.2Hz),7.56(1H,d,J=6.2Hz),10.79(1H,d,J=7.6Hz).<<8043>> 13C-NMR(125MHz,CDCl3)dppm14.0,21.3,22.5,27.4,29.0,31.4,36.0,83.5,120.1,129.9,136.0,136.1,150.2,169.5,11.7,192.9.<<8043>> |
| Chromatograms | |
