LBF21406CV03
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=XPR8003 | |LipidBank=XPR8003 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR8003 |
| LipidMaps | LMFA03120003 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF21406CV03.mol |
| clavulone III<<8001/8003>>/claviridenone-b<<8002/8006>> | |
|---|---|
| |
| Structural Information | |
| Systematic Name | methyl (4R,5E,7Z) -4-acetoxy-7- [ (S) -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 +45.5°(C 0.22, CHCl3)<<8001>> |
| Solubility | Clavulones are soluble in MeOH, EtOH, CHCl3, or hexane. |
| Spectral Information | |
| Mass Spectra | |
| UV Spectra | lmax(EtOH) 230 nm(e17200),295 nm(e17600)<<8022>> |
| IR Spectra | nmax(film)1735,1690,1640,and 1230cm-1<<8022>> |
| NMR Spectra | 1H-NMR(270MHz,CDCl3)dppm0.88(3H,t,J=6.9Hz),2.04(3H,s),2.10(3H,s),2.39(2H,t,J=7.5Hz),2.66(1H,dd,J=7,14.5Hz),2.86(1H,dd,J=7,14.5Hz),3.67(3H,s),5.21(1H,dt,J=11,7Hz),5.52(1H,dt,J=11,8Hz),5.44(1H,q,J=6Hz),6.02(1H,dd,J=6,15.5Hz),6.36(1H,d,J=6.3Hz),6.52(1H,d,J=11.2Hz),7.50(1H,d,J=6.3Hz),7.74(1H,dd,J=11.2,15.5Hz).<<8001>>13C-NMR(67.8MHz,CDCl3)dppm14.0(q),21.0(q),21.7(q),22.5(t),27.4(t),29.1(t),29.2(t),29.8(t),31.5(t),35.6(t),51.7(q),72.5(d),85.3(s),121.4(d),126.5(d),133.4(d),134.8(d),135.7(s),141.0(d),156.1(d),169.7(s),170.1(s),173.1(s),194.1(s).<<8001>> |
| Chromatograms | |
