LBF21406CV14
From Metabolomics.JP
Upper classes
IDs and Links | |
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LipidBank | XPR8014 |
LipidMaps | LMFA03120014 |
CAS | |
KEGG | {{{KEGG}}} |
KNApSAcK | |
CDX file | |
MOL file | LBF21406CV14.mol |
iodovulone I <<8028>> | |
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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 |