LBF21406CV09

IDs and Links
LipidBank	XPR8009
LipidMaps	LMFA03120009
CAS
KEGG	{{{KEGG}}}
KNApSAcK	{{{KNApSAcK}}}
CDX file
MOL file	LBF21406CV09.mol

chlorovulone II <<8025/8026>>
Structural Information
Systematic Name	methyl (5E,7E) -7- [ (R) -4-chloro-2-hydroxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -5-heptenoate
Common Name	chlorovulone II <<8025/8026>>
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)O
Physicochemical Information
Melting Point
Boiling Point
Density
Optical Rotation
Reflactive Index	[a]D +22.7°(C 0.075, CHCl3)<<8025>>
Solubility	Chlorovulones are soluble in MeOH, EtOH, CHCl3, or hexane.
Spectral Information
Mass Spectra
UV Spectra	lmax(EtOH) 237 nm(e10000),312 nm(e10100)<<8025>>
IR Spectra	nmax(CHCl3)3560,3300,1730,1705, and 1635cm-1(Yamada Yasuji)
NMR Spectra	1H-NMR(400MHz,CDCl3)dppm0.88(3H,t,J=7.1Hz),1.30(6H,m),1.82(2H,quint.,J=7.4Hz),1.96(2H,brq,J=7.5Hz),2.30(2H,t,J=7.5Hz),2.35(2H,t,J=7.4Hz),2.68(1H,brdd,J=7.9,14.3Hz),2.81(1H,brdd,J=7.5,14.3Hz),3.67(3H,s),5.23(1H,ttd,J=1.4,7.7,10.9Hz),5.55(1H,brtd,J=7.5,10.9Hz),6.28(1H,td,J=7.4,15.1Hz),6.77(1H,tdd,J=1.3,11.9,15.1Hz),7.03(1H,d,J=11.9Hz),7.20(1H,s).<<8025>>
Chromatograms