LBF21406CV12
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=XPR8012 | |LipidBank=XPR8012 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR8012 |
| LipidMaps | LMFA03120012 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF21406CV12.mol |
| 10,11-epoxychlorovulone I <<8027>> | |
|---|---|
| |
| Structural Information | |
| Systematic Name | methyl (5Z,7E) -7- [ (2S,3S,4R) -4-chloro-3,4-epoxy-2-hydroxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentanylidene ] -5-heptenoate |
| Common Name |
|
| Symbol | |
| Formula | C21H29ClO5 |
| Exact Mass | 396.17035174800003 |
| Average Mass | 396.90466 |
| SMILES | C(C=CCCCCC)[C@]([C@@H]12)(O)C(C(=O)[C@@]1(Cl)O2)=C |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | [a]D -24.1°(C 0.44, CHCl3)<<8025>> |
| Solubility | 10,11-Epoxychlorovulone I is soluble in MeOH, EtOH, CHCl3, or hexane. |
| Spectral Information | |
| Mass Spectra | HRCIMS m/z 397.1815 (M+1, calcd for C21H3035ClO5, 397.1780)<<8027>> |
| UV Spectra | lmax(EtOH) 300 nm(e4300)<<8027>> |
| IR Spectra | nmax(CHCl3)3580,1740, and 1625cm-1<<8027>> |
| NMR Spectra | 1H-NMR(400MHz,CDCl3)dppm0.88(3H,t,J=7.2Hz),1.80(2H,quint.,J=7.4Hz),1.99(2H,brq,J=7.7Hz),2.33(2H,t,J=7.3Hz),2.39(2H,m),2.72(1H,brd,J=7.3Hz),3.68(3H,s),3.96(1H,s),5.23(1H,m),5.60(1H,m),6.13(1H,tdd,J=7.9,10.9,1.0Hz),6.82(1H,tdd,J=1.6,10.9,12.5Hz),7.54(1H,d,J=12.5Hz).<<8027>> |
| Chromatograms | |
