LBF21406CV03

Upper classes

IDs and Links
LipidBank	XPR8003
LipidMaps	LMFA03120003
CAS
KEGG	{{{KEGG}}}
KNApSAcK	{{{KNApSAcK}}}
CDX file
MOL file	LBF21406CV03.mol

clavulone III<<8001/8003>>/claviridenone-b<<8002/8006>>
Structural Information
Systematic Name	methyl (4R,5E,7Z) -4-acetoxy-7- [ (S) -2-acetoxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -5-heptenoate
Common Name	clavulone III<<8001/8003>>/claviridenone-b<<8002/8006>>
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 +45.5°(C 0.22, CHCl3)<<8001>>
Solubility	Clavulones are soluble in MeOH, EtOH, CHCl3, or hexane.
Spectral Information
Mass Spectra
UV Spectra	lmax(EtOH) 230 nm(e17200),295 nm(e17600)<<8022>>
IR Spectra	nmax(film)1735,1690,1640,and 1230cm-1<<8022>>
NMR Spectra	1H-NMR(270MHz,CDCl3)dppm0.88(3H,t,J=6.9Hz),2.04(3H,s),2.10(3H,s),2.39(2H,t,J=7.5Hz),2.66(1H,dd,J=7,14.5Hz),2.86(1H,dd,J=7,14.5Hz),3.67(3H,s),5.21(1H,dt,J=11,7Hz),5.52(1H,dt,J=11,8Hz),5.44(1H,q,J=6Hz),6.02(1H,dd,J=6,15.5Hz),6.36(1H,d,J=6.3Hz),6.52(1H,d,J=11.2Hz),7.50(1H,d,J=6.3Hz),7.74(1H,dd,J=11.2,15.5Hz).<<8001>>13C-NMR(67.8MHz,CDCl3)dppm14.0(q),21.0(q),21.7(q),22.5(t),27.4(t),29.1(t),29.2(t),29.8(t),31.5(t),35.6(t),51.7(q),72.5(d),85.3(s),121.4(d),126.5(d),133.4(d),134.8(d),135.7(s),141.0(d),156.1(d),169.7(s),170.1(s),173.1(s),194.1(s).<<8001>>
Chromatograms