LBF20406CV02

Upper classes

IDs and Links
LipidBank	XPR8036
LipidMaps	LMFA03120017
CAS
KEGG	{{{KEGG}}}
KNApSAcK	{{{KNApSAcK}}}
CDX file
MOL file	LBF20406CV02.mol

clavulolactone III <<8038>>
Structural Information
Systematic Name	(R) -4-{ (1E,3Z) -3- [ (S) -2-acetoxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -1-propenyl}-4-butanolide
Common Name	clavulolactone III <<8038>>
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 -7.3°(C 0.21, CHCl3)<<8039>>
Solubility
Spectral Information
Mass Spectra	EIMS m/z 372 (M+). HREIMS m/z 372.1961 for C22H28O5, calcd 372.1937.<<8039>>
UV Spectra	lEtOHmax 293 nm(e15500),229 nm(e17900)<<8039>>
IR Spectra	nfilmmax1778,1742, 1698, 1643, and 1232cm-1<<8039>>
NMR Spectra	1H-NMR(400MHz,CDCl3)dppm0.88(3H,t,J=7.1Hz),1.22-1.33(6H,m),1.97(2H,brq,J=7.2Hz),2.03(3H,s),2.05(1H,m),2.47(1H,m),2.58(2H,dd,J=6.9,9.3Hz),2.65(1H,brdd,J=7.6,14.3Hz),2.84(1H,brdd,J=7.3,14.3Hz),5.10(1H,brdd,J=7.3,7.9Hz),5.22(1H,m),5.54(1H,m),6.08(1H,dd,J=7.3,15.6Hz),6.38(1H,d,J=6.1Hz),6.53(1H,d,J=11.3Hz),7.49(1H,d,J=6.1Hz),7.82(1H,brdd,J=11.3,15.6Hz).<<8039>> 13C-NMR(100MHz,CDCl3)dppm14.0,21.6,22.5,27.4,28.6,28.6,29.0,31.4,35.7,80.0,85.0,121.1,127.6,132.4,135.0,136.6,139.8,139.8,156.3,169.6,176.5,194.0.<<8039>>
Chromatograms