LBF21406CV14
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=XPR8014 | |LipidBank=XPR8014 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR8014 |
| LipidMaps | LMFA03120014 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF21406CV14.mol |
| iodovulone I <<8028>> | |
|---|---|
| |
| Structural Information | |
| Systematic Name | methyl (5Z,7E) -7- [ (R) -4-iodoo-2-hydroxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -5-heptenoate |
| Common Name |
|
| Symbol | |
| Formula | C21H29IO4 |
| Exact Mass | 472.111052416 |
| Average Mass | 472.35732999999993 |
| SMILES | C(C(=CC=CCCCC(OC)=O)1)(C(=C[C@@](O)1CC=CCCCCC)I)=O |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | [a]D +15.2°(C 0.07, MeOH)(Yamada Yasuji) |
| Solubility | Iodovulone I is soluble in MeOH, EtOH, CHCl3, or hexane. |
| Spectral Information | |
| Mass Spectra | CIMS m/z 473 (M+1)<<8028>> |
| UV Spectra | lmax(EtOH) 240 nm(e22000),313 nm(e19500)<<8028>> |
| IR Spectra | nmax(CHCl3)3300,1720, 1690, and 1620cm-1<<8028>> |
| NMR Spectra | 1H-NMR(400MHz,CDCl3)dppm0.89(3H,t,J=7.2Hz),1.30(6H,m),1.80(2H,quint.,J=7.4Hz),1.97(2H,brq,J=7.7Hz),2.36(2H,t,J=7.4Hz),2.42(2H,m),2.65(1H,brdd,J=7.7,14.3Hz),2.78(1H,brdd,J=7.4,14.3Hz),3.69(3H,s),5.21(1H,brtd,J=7.7,11.0Hz),5.55(1H,brtd,J=7.4,11.0Hz),6.10(1H,tdd,J=7.9,0.9,10.9Hz),6.77(1H,brdd,J=10.9,12.6Hz),7.34(1H,d,J=12.6Hz),7.69(1H,d,J=0.5Hz).<<8028>> |
| Chromatograms | |
