LBF20406CV03
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=XPR8042 | |LipidBank=XPR8042 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR8042 |
| LipidMaps | LMFA03120023 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF20406CV03.mol |
| 4-epiclavulone II <<8042>> | |
|---|---|
| |
| Structural Information | |
| Systematic Name | methyl (4R,5E,7E) -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 -18.7°(C 0.30, CHCl3)<<8042>> |
| Solubility | |
| Spectral Information | |
| Mass Spectra | EIMS m/z 446 (M+). HREIMS m/z 446.2315 for C25H34O7 (M+), calcd 446.2305.<<8042>> |
| UV Spectra | lEtOHmax 228 nm(log e4.28),291 nm(log e4.27)<<8042>> |
| IR Spectra | nfilmmax1738,1732,1704,1644,and 1232cm-1<<8042>> |
| NMR Spectra | 1H-NMR(500MHz,CDCl3)dppm0.88(3H,t,J=7.2Hz),1.20-1.34(6H,m),1.94(2H,q,J=6.8Hz),1.98-2.06(2H,m),2.03(3H,s),2.09(3H,s),2.37(2H,t,J=7.4Hz),2.71(1H,dd,J=8.4,14.1Hz),2.98(1H,dd,J=7.0,14.1Hz),3.67(3H,s),5.18(1H,ddd,J=7.0,8.4,10.9Hz),5.43(1H,dt,J=6.4,7.0Hz),5.50(1H,dt,J=7.4,10.9Hz),6.07(1H,dd,J=6.4,11.9Hz),6.41(1H,d,J=6.1Hz),6.70(1H,ddd,J=1.0,11.9,15.1Hz),6.88(1H,d,J=15.1Hz),7.48(1H,d,J=6.1Hz).<<8042>> 13C-NMR(125MHz,CDCl3)dppm14.0,20.9,21.2,22.5,27.4,29.1,29.2,29.6,31.5,35.9,51.8,72.7,85.3,121.1,126.0,129.4,135.1,135.1,136.7,141.5,157.9,169.2,169.9,172.9,193.4.<<8042>> |
| Chromatograms | |
