LBF21406CV02
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=XPR8002 | |LipidBank=XPR8002 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR8002 |
| LipidMaps | LMFA03120002 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF21406CV02.mol |
| clavulone II<<8001/8003>>/claviridenone-c<<8002/8006>> | |
|---|---|
| |
| Structural Information | |
| Systematic Name | methyl (4R,5E,7E) -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 +10.9°(C 0.35, CHCl3)<<8001>> |
| Solubility | Clavulones are soluble in MeOH, EtOH, CHCl3, or hexane. |
| Spectral Information | |
| Mass Spectra | |
| UV Spectra | lmax(EtOH) 230 nm(e14500),292 nm(e19300) <<8001>> |
| IR Spectra | nmax(film)1730,1700,1640,and 1230cm-1<<8001>> |
| NMR Spectra | 1H-NMR(270MHz,CDCl3)dppm0.88(3H,t,J=6.9Hz),2.07(3H,s),2.08(3H,s),2.38(2H,t,J=7.5Hz),2.69(1H,dd,J=8,14.5Hz),2.88(1H,dd,J=7,14.5Hz),3.68(3H,s),5.22(1H,m),5.52(1H,dt,J=10.9,8Hz),5.42(1H,q,J=7Hz),6.02(1H,dd,J=7,14.5Hz),6.41(1H,d,J=6.3Hz),6.75(1H,dd,J=11.6,14.5Hz),6.87(1H,d,J=11.6Hz),7.47(1H,d,J=6.3Hz).<<8001>>13C-NMR(67.8MHz,CDCl3)dppm14.0(q),21.0(q),21.2(q),22.5(t),27.4(t),29.1(t),29.1(t),29.6(t),31.5(t),36.0(t),51.8(q),72.8(d),85.1(s),121.1(d),126.9(d),129.3(d),135.0(d),137.0(s),141.3(d),158.1(d),169.5(s),169.9(s),172.9(s),193.4(s).<<8001>> |
| Chromatograms | |
