LBF20406CV04
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=XPR8043 | |LipidBank=XPR8043 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR8043 |
| LipidMaps | LMFA03120024 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF20406CV04.mol |
| 4-epiclavulone III <<8042>> | |
|---|---|
| |
| Structural Information | |
| Systematic Name | methyl (4R,5E,7Z) -4-acetoxy-7- [ (R) -2-acetoxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -5-heptenoate |
| Common Name |
|
| Symbol | |
| Formula | C25H34O7 |
| Exact Mass | 446.230453442 |
| Average Mass | 446.53326000000004 |
| SMILES | O(C(C)=O)[C@@](C1=CC=C[C@H](CCC(OC)=O)OC(C)=O)(CC= |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | [a]D -10.0°(C 0.06, CHCl3)<<8042>> |
| Solubility | |
| Spectral Information | |
| Mass Spectra | EIMS m/z 446 (M+). HREIMS m/z 446.2328 for C25H34O7 (M+), calcd 446.2305.<<8042>> |
| UV Spectra | lEtOHmax 229 nm(log e4.23),295 nm(log e4.14)<<8042>> |
| IR Spectra | nfilmmax1738,1698 and 1229cm-1<<8042>> |
| NMR Spectra | 1H-NMR(500MHz,CDCl3)dppm0.88(3H,t,J=7.1Hz),1.21-1.34(6H,m),1.94(2H,q,J=7.3Hz),1.99-2.07(2H,m),2.03(3H,s),2.09(3H,s),2.40(2H,t,J=7.4Hz),2.63(1H,dd,J=7.3,14.2Hz),2.87(1H,dd,J=8.1,14.2Hz),3.68(3H,s),5.21(1H,ddd,J=7.3,8.1,10.9Hz),5.45(1H,dd,J=5.4,5.8Hz),5.53(1H,dt,J=7.3,10.9Hz),6.01(1H,dd,J=5.4,15.6Hz),6.35(1H,d,J=6.1Hz),6.51(1H,d,J=11.3Hz),7.51(1H,d,J=6.1Hz),7.73(1H,ddd,J=1.3,11.3,15.6Hz).<<8042>> 13C-NMR(125MHz,CDCl3)dppm14.0,21.0,21.7,22.5,27.4,29.0,29.2,29.7,31.5,35.6,51.7,72.4,85.2,121.3,126.3,133.4,134.7,135.6,136.7,141.0,156.1,169.7,170.2,173.2,194.1.<<8042>> |
| Chromatograms | |
