LBF21406CV01

Upper classes

IDs and Links
LipidBank	XPR8001
LipidMaps	LMFA03120001
CAS
KEGG	{{{KEGG}}}
KNApSAcK	{{{KNApSAcK}}}
CDX file
MOL file	LBF21406CV01.mol

clavulone I<<8001/8003>>/claviridenone-d<<8002/8006>>
Structural Information
Systematic Name	methyl (4R,5Z,7E) -4-acetoxy-7- [ (S) -2-acetoxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -5-heptenoate
Common Name	clavulone I<<8001/8003>>/claviridenone-d<<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 -28.9°(C 0.36, CHCl3)<<8001>>
Solubility	Clavulones are soluble in MeOH, EtOH, CHCl3 or hexane.
Spectral Information
Mass Spectra
UV Spectra	lmax(EtOH) 230 nm(e13600),292 nm(e17300)<<8001>>
IR Spectra	nmax(film)1730,1700,1635,and 1230cm-1<<8001>>
NMR Spectra	1H-NMR(270MHz,CDCl3)dppm0.88(3H,t,J=6.7Hz),2.03(3H,s),2.05(3H,s),2.38(2H,t,J=7.7Hz),2.66(1H,dd,J=7,14.5Hz),2.97(1H,dd,J=7,14.5Hz),3.70(3H,s),5.22(1H,dt,J=10.9,7Hz),5.45(1H,dt,J=10.9,8Hz),5.78(1H,m),5.86(1H,t,J=10Hz),6.42(1H,d,J=6.3Hz),6.59(1H,dd,J=10,12.5Hz),7.25(1H,d,J=12.5Hz),7.47(1H,d,J=6.3Hz).<<8001>>13C-NMR(67.8MHz,CDCl3)dppm14.0(q),20.9(q),21.2(q),22.5(t),27.4(t),29.0(t),29.8(t),29.8(t),31.4(t),35.9(t),51.7(q),69.4(d),85.2(s),121.0(d),124.3(d),124.4(d),134.9(d),137.5(s),138.7(d),157.8(d),169.0(s),169.7(s),172.7(s),193.0(s).<<8001>>
Chromatograms