LBF21406CV08

IDs and Links
LipidBank	XPR8008
LipidMaps	LMFA03120008
CAS
KEGG	{{{KEGG}}}
KNApSAcK	{{{KNApSAcK}}}
CDX file
MOL file	LBF21406CV08.mol

chlorovulone I <<8025/8026>>
Structural Information
Systematic Name	methyl (5Z,7E) -7- [ (R) -4-chloro-2-hydroxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -5-heptenoate
Common Name	chlorovulone I <<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 -1.2°(C 0.17, CHCl3)<<8025>>
Solubility	Chlorovulones are soluble in MeOH, EtOH, CHCl3, or hexane.
Spectral Information
Mass Spectra
UV Spectra	lmax(EtOH) 243 nm(e14600),315 nm(e15100)<<8025>>
IR Spectra	nmax(CHCl3)1705cm-1<<8025>>
NMR Spectra	1H-NMR(400MHz,CDCl3)dppm0.88(3H,t,J=7.2Hz),1.30(6H,m),1.80(2H,quint.,J=7.4Hz),1.97(2H,brq,J=7.0Hz),2.35(2H,t,J=7.4Hz),2.42(2H,m),2.67(1H,ddd,J=0.5,7.8,14.2Hz),2.82(1H,ddd,J=0.5,7.5,14.2Hz),3.68(3H,s),5.22(1H,ttd,J=1.5,7.7,10.9Hz),5.54(1H,ttd,J=1.4,8.7,10.9Hz),6.11(1H,tdd,J=7.9,0.9,10.9Hz),6.77(1H,tdd,J=1.5,10.9,12.6Hz),7.21(1H,d,J=0.6Hz),7.33(1H,brd,J=12.6Hz).<<8025>>13C-NMR(100MHz,CDCl3)dppm13.9(q),22.4(t),24.3(t),27.1(t),27.3(t),29.0(t),31.4(t),33.2(t),33.6(t),51.6(q),77.7(s),121.7(d),123.8(d),127.9(d),134.8(d),136.4(s),137.9(s),143.6(d),154.0(d),173.6(s),187.7(s).<<8025>>
Chromatograms