LBF21406CV10
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=XPR8010 | |LipidBank=XPR8010 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR8010 |
| LipidMaps | LMFA03120010 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF21406CV10.mol |
| chlorovulone III <<8025/8026>> | |
|---|---|
| |
| Structural Information | |
| Systematic Name | methyl (5E,7Z) -7- [ (R) -4-chloro-2-hydroxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -5-heptenoate |
| Common Name |
|
| Symbol | |
| Formula | C21H29ClO4 |
| Exact Mass | 380.175437126 |
| Average Mass | 380.90525999999994 |
| SMILES | C(C(=O)1)(Cl)=C[C@](CC=CCCCCC)(C(=CC=CCCCC(OC)=O)1 |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | [a]D +27.3°(C 0.033, CHCl3)<<8025>> |
| Solubility | Chlorovulones are soluble in MeOH, EtOH, CHCl3, or hexane. |
| Spectral Information | |
| Mass Spectra | |
| UV Spectra | lmax(EtOH) 238 nm(e13200),315 nm(e11900)<<8025>> |
| IR Spectra | nmax(CHCl3)1725,1700, and 1630cm-1(Yamada Yasuji) |
| NMR Spectra | 1H-NMR(400MHz,CDCl3)dppm0.88(3H,t,J=7.1Hz),1.30(6H,m),1.81(2H,quint.,J=7.5Hz),2.00(2H,brq,J=6.9Hz),2.30(2H,brq,J=7.5Hz),2.35(2H,t,J=7.5Hz),2.55(1H,brdd,J=7.6,14.4Hz),2.67(1H,brdd,J=8.3,14.4Hz),3.68(3H,s),5.29(1H,ttd,J=1.7,7.6,10.9Hz),5.38(1H,brtd,J=7.4,10.9Hz),6.19(1H,td,J=7.1,15.7Hz),6.68(1H,d,J=11.4Hz),7.15(1H,s),7.56(1H,tdd,J=1.4,11.4,15.7Hz).<<8025>> |
| Chromatograms | |
