LBF20406CV04

Upper classes

IDs and Links
LipidBank	XPR8043
LipidMaps	LMFA03120024
CAS
KEGG	{{{KEGG}}}
KNApSAcK	{{{KNApSAcK}}}
CDX file
MOL file	LBF20406CV04.mol

4-epiclavulone III <<8042>>
Structural Information
Systematic Name	methyl (4R,5E,7Z) -4-acetoxy-7- [ (R) -2-acetoxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -5-heptenoate
Common Name	4-epiclavulone III <<8042>>
Symbol
Formula	C25H34O7
Exact Mass	446.230453442
Average Mass	446.53326000000004
SMILES	O(C(C)=O)[C@@](C1=CC=C[C@H](CCC(OC)=O)OC(C)=O)(CC=CCCCCC)C=CC1=O
Physicochemical Information
Melting Point
Boiling Point
Density
Optical Rotation
Reflactive Index	[a]D -10.0°(C 0.06, CHCl3)<<8042>>
Solubility
Spectral Information
Mass Spectra	EIMS m/z 446 (M+). HREIMS m/z 446.2328 for C25H34O7 (M+), calcd 446.2305.<<8042>>
UV Spectra	lEtOHmax 229 nm(log e4.23),295 nm(log e4.14)<<8042>>
IR Spectra	nfilmmax1738,1698 and 1229cm-1<<8042>>
NMR Spectra	1H-NMR(500MHz,CDCl3)dppm0.88(3H,t,J=7.1Hz),1.21-1.34(6H,m),1.94(2H,q,J=7.3Hz),1.99-2.07(2H,m),2.03(3H,s),2.09(3H,s),2.40(2H,t,J=7.4Hz),2.63(1H,dd,J=7.3,14.2Hz),2.87(1H,dd,J=8.1,14.2Hz),3.68(3H,s),5.21(1H,ddd,J=7.3,8.1,10.9Hz),5.45(1H,dd,J=5.4,5.8Hz),5.53(1H,dt,J=7.3,10.9Hz),6.01(1H,dd,J=5.4,15.6Hz),6.35(1H,d,J=6.1Hz),6.51(1H,d,J=11.3Hz),7.51(1H,d,J=6.1Hz),7.73(1H,ddd,J=1.3,11.3,15.6Hz).<<8042>> 13C-NMR(125MHz,CDCl3)dppm14.0,21.0,21.7,22.5,27.4,29.0,29.2,29.7,31.5,35.6,51.7,72.4,85.2,121.3,126.3,133.4,134.7,135.6,136.7,141.0,156.1,169.7,170.2,173.2,194.1.<<8042>>
Chromatograms