LBF21406CV14

IDs and Links
LipidBank	XPR8014
LipidMaps	LMFA03120014
CAS
KEGG	{{{KEGG}}}
KNApSAcK	{{{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	iodovulone I <<8028>>
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