LBF20406CV01

Upper classes

IDs and Links
LipidBank	XPR8035
LipidMaps	LMFA03120016
CAS
KEGG	{{{KEGG}}}
KNApSAcK	{{{KNApSAcK}}}
CDX file
MOL file	LBF20406CV01.mol

clavulolactone II <<8039>>
Structural Information
Systematic Name	(R) -4-{ (1E,3E) -3- [ (S) -2-acetoxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -1-propenyl}-4-butanolide
Common Name	clavulolactone II <<8039>>
Symbol
Formula	C22H28O5
Exact Mass	372.193674006
Average Mass	372.45472000000007
SMILES	CC(=O)O[C@@](CC=CCCCCC)(C=2)C(C(C2)=O)=CC=C[C@H](O1)CCC(=O)1
Physicochemical Information
Melting Point
Boiling Point
Density
Optical Rotation
Reflactive Index	[a]D -25.6°(C 0.26, CHCl3)<<8039>>
Solubility
Spectral Information
Mass Spectra	EIMS m/z 372 (M+). HREIMS m/z 372.1920 for C22H28O5, calcd 372.1937.<<8039>>
UV Spectra	lEtOHmax 292 nm(e16500),231 nm(e12500)<<8039>>
IR Spectra	nfilmmax1778,1745, 1704, 1644, and 1231cm-1<<8039>>
NMR Spectra	1H-NMR(400MHz,CDCl3)dppm0.87(3H,t,J=7.2Hz),1.20-1.34(6H,m),1.94(2H,brq,J=6.3Hz),2.02(3H,s),2.04(1H,m),2.52(1H,m),2.55(2H,m),2.71(1H,brdd,J=8.1,14.2Hz),2.91(1H,brdd,J=7.1,14.2Hz),5.15(1H,m),5.15(1H,m),5.52(1H,m),6.17(1H,dd,J=4.9,14.7Hz),6.42(1H,d,J=6.1Hz),6.82(1H,ddd,J=1.5,12.0,14.7Hz),6.91(1H,brd,J=12.0Hz),7.50(1H,brd,J=6.1Hz).<<8039>> 13C-NMR(100MHz,CDCl3)dppm14.0,21.2,22.5,27.4,27.7,28.2,29.0,31.5,35.8,78.6,85.2,121.0,124.9,128.9,135.06,135.14,137.2,140.8,158.0,169.3,176.2,193.3.<<8039>>
Chromatograms