LBF20306CV01

IDs and Links
LipidBank	XPR8040
LipidMaps	LMFA03120021
CAS
KEGG	{{{KEGG}}}
KNApSAcK	{{{KNApSAcK}}}
CDX file
MOL file	LBF20306CV01.mol

preclavulone lactone I <<8041>>
Structural Information
Systematic Name	(R) -4-{ (Z) -3- [ (1R,2S) -2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenyl ] -1-propenyl}-4-butanolide
Common Name	preclavulone lactone I <<8041>>
Symbol
Formula	C20H28O3
Exact Mass	316.203844762
Average Mass	316.43452
SMILES	C(CC=CC[C@@H]([C@@H]1CC=C[C@@H](C2)OC(=O)C2)C=CC(=O)1)CCC
Physicochemical Information
Melting Point
Boiling Point
Density
Optical Rotation
Reflactive Index	[a]D -168.0°<<8041>>
Solubility
Spectral Information
Mass Spectra	HRFABMS m/z 316.2028 for C20H28O3 (M+), calcd 316.2038.<<8041>>
UV Spectra	lCH3CN&max 215 nm(e5740)<<8041>>
IR Spectra	n 1775 and 1706cm-1<<8041>>
NMR Spectra	1H-NMR(500MHz,CDCl3)dppm0.89(3H,t,J=7.5Hz),1.2-1.4(6H,m),1.92(1H,dtd,8.4,9.7,12.9Hz),2.01(2H,brq,J=7.3Hz),2.11(1H,dt,J=2.3,5.9),2.27(1H,brtd,J=7.0,14.5Hz),2.32(1H,brtd,J=7.1,14.5Hz),2.41(1H,qd,J=6.6,12.9Hz),2.52(2H,m),2.57(2H,dd,J=6.6,9.7Hz),2.72(1H,qt,J=2.3,7.0Hz),5.27(1H,dt,J=6.6,8.4Hz),5.36(1H,brtd,J=7.1,10.8Hz),5.53(1H,dd,J=8.4,11.1Hz),5.54(1H,m),5.56(1H,td,J=7.2,11.1Hz),6.16(1H,dd,J=2.3,5.1Hz),7.60(1H,dd,J=2.3,5.8Hz).<<8041>> 13C-NMR(125MHz,CDCl3)dppm14.0,22.5,27.3,27.5,28.9,29.1,29.2,31.3,31.5,46.3,50.3,76.0,125.2,129.9,130.9,133.1,133.4,167.2,177.0,210.6<<8041>>
Chromatograms