LBF21406CV11
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| + | {{Hierarchy|{{PAGENAME}}}} | ||
| + | |||
{{Metabolite | {{Metabolite | ||
|LipidBank=XPR8011 | |LipidBank=XPR8011 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR8011 |
| LipidMaps | LMFA03120011 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF21406CV11.mol |
| chlorovulone IV <<8025/8026>> | |
|---|---|
| |
| Structural Information | |
| Systematic Name | methyl (5Z,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 | 12-O-acetylchlorovulone IV[a]D -12°(C 0.025, CHCl3)<<8025>> |
| Solubility | Chlorovulones are soluble in MeOH, EtOH, CHCl3, or hexane. |
| Spectral Information | |
| Mass Spectra | |
| UV Spectra | |
| IR Spectra | |
| NMR Spectra | 12-O-acetylchlorovulone IV1H-NMR(400MHz,CDCl3)dppm0.88(3H,t,J=7.2Hz),1.79(2H,quint.,J=7.4Hz),1.81(2H,quint.,J=7.5Hz),1.97(2H,brq,J=7.4Hz),2.04(3H,s),2.35(2H,t,J=7.4Hz),2.70(1H,brdd,J=7.1,14.3Hz),2.94(1H,brdd,J=7.4,14.3Hz),3.67(3H,s),5.21(1H,brq,J=10.8Hz),5.54(1H,brtd,J=7.4,10.8Hz),6.02(1H,brtd,J=8.8,10.8Hz),6.98(1H,d,J=12.0Hz),7.44(1H,s),7.55(1H,brt,J=12.0Hz).<<8025>> |
| Chromatograms | |
