LBF21406CV10

Upper classes

IDs and Links
LipidBank	XPR8010
LipidMaps	LMFA03120010
CAS
KEGG	{{{KEGG}}}
KNApSAcK	{{{KNApSAcK}}}
CDX file
MOL file	LBF21406CV10.mol

chlorovulone III <<8025/8026>>
Structural Information
Systematic Name	methyl (5E,7Z) -7- [ (R) -4-chloro-2-hydroxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -5-heptenoate
Common Name	chlorovulone III <<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 +27.3°(C 0.033, CHCl3)<<8025>>
Solubility	Chlorovulones are soluble in MeOH, EtOH, CHCl3, or hexane.
Spectral Information
Mass Spectra
UV Spectra	lmax(EtOH) 238 nm(e13200),315 nm(e11900)<<8025>>
IR Spectra	nmax(CHCl3)1725,1700, and 1630cm-1(Yamada Yasuji)
NMR Spectra	1H-NMR(400MHz,CDCl3)dppm0.88(3H,t,J=7.1Hz),1.30(6H,m),1.81(2H,quint.,J=7.5Hz),2.00(2H,brq,J=6.9Hz),2.30(2H,brq,J=7.5Hz),2.35(2H,t,J=7.5Hz),2.55(1H,brdd,J=7.6,14.4Hz),2.67(1H,brdd,J=8.3,14.4Hz),3.68(3H,s),5.29(1H,ttd,J=1.7,7.6,10.9Hz),5.38(1H,brtd,J=7.4,10.9Hz),6.19(1H,td,J=7.1,15.7Hz),6.68(1H,d,J=11.4Hz),7.15(1H,s),7.56(1H,tdd,J=1.4,11.4,15.7Hz).<<8025>>
Chromatograms