LBF21406CV15

Upper classes

IDs and Links
LipidBank	XPR8034
LipidMaps	LMFA03120015
CAS
KEGG	{{{KEGG}}}
KNApSAcK	{{{KNApSAcK}}}
CDX file
MOL file	LBF21406CV15.mol

clavulolactone I <<8038>>
Structural Information
Systematic Name	(R) -4-{ (1Z,3E) -3- [ (S) -2-acetoxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -1-propenyl}-4-butanolide
Common Name	clavulolactone I <<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 -7.8°(C 0.26, CHCl3)<<8038>>
Solubility
Spectral Information
Mass Spectra	EIMS m/z 372 (M+). HREIMS m/z 372.1916 for C22H28O5, calcd 372.1937.<<8038>>
UV Spectra	lEtOHmax 231 nm(log e4.14),292 nm(log e4.20)<<8038>>
IR Spectra	nfilmmax1770,1732, 1704, 1643, and 1230cm-1<<8038>>
NMR Spectra	1H-NMR(500MHz,CDCl3)dppm0.88(3H,t,J=6.9Hz),1.20-1.35(6H,m),1.94(2H,m),1.97-2.04(1H,m),2.04(3H,s),2.48-2.58(1H,m),2.60(1H,d,J=9.5Hz),2.62(1H,dd,J=2.5,9.5Hz),2.70(1H,dd,J=8.3,14.6Hz),2.93(1H,dd,J=6.9,14.6Hz),5.18(1H,ddd,J=6.9,8.3,10.8Hz),5.53(1H,q,J=7.3Hz),5.53-5.59(1H,m),6.01(1H,ddd,J=0.6,8.7,10.9Hz),6.45(1H,d,J=6.1Hz),6.67(1H,ddd,J=1.2,10.9,12.8Hz),7.01(1H,d,J=12.8Hz),7.48(1H,d,J=6.1Hz).<<8038>> 13C-NMR(125MHz,CDCl3)dppm14.0,21.3,22.5,27.4,29.7,29.0,29.3,31.5,36.0,75.5,85.1,120.7,123.3,125.0,135.1,135.4,138.2,138.4,158.2,169.2,176.3,193.3.<<8038>>
Chromatograms