LBF21406CV12

Upper classes

IDs and Links
LipidBank	XPR8012
LipidMaps	LMFA03120012
CAS
KEGG	{{{KEGG}}}
KNApSAcK	{{{KNApSAcK}}}
CDX file
MOL file	LBF21406CV12.mol

10,11-epoxychlorovulone I <<8027>>
Structural Information
Systematic Name	methyl (5Z,7E) -7- [ (2S,3S,4R) -4-chloro-3,4-epoxy-2-hydroxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentanylidene ] -5-heptenoate
Common Name	10,11-epoxychlorovulone I <<8027>>
Symbol
Formula	C21H29ClO5
Exact Mass	396.17035174800003
Average Mass	396.90466
SMILES	C(C=CCCCCC)[C@]([C@@H]12)(O)C(C(=O)[C@@]1(Cl)O2)=CC=CCCCC(OC)=O
Physicochemical Information
Melting Point
Boiling Point
Density
Optical Rotation
Reflactive Index	[a]D -24.1°(C 0.44, CHCl3)<<8025>>
Solubility	10,11-Epoxychlorovulone I is soluble in MeOH, EtOH, CHCl3, or hexane.
Spectral Information
Mass Spectra	HRCIMS m/z 397.1815 (M+1, calcd for C21H3035ClO5, 397.1780)<<8027>>
UV Spectra	lmax(EtOH) 300 nm(e4300)<<8027>>
IR Spectra	nmax(CHCl3)3580,1740, and 1625cm-1<<8027>>
NMR Spectra	1H-NMR(400MHz,CDCl3)dppm0.88(3H,t,J=7.2Hz),1.80(2H,quint.,J=7.4Hz),1.99(2H,brq,J=7.7Hz),2.33(2H,t,J=7.3Hz),2.39(2H,m),2.72(1H,brd,J=7.3Hz),3.68(3H,s),3.96(1H,s),5.23(1H,m),5.60(1H,m),6.13(1H,tdd,J=7.9,10.9,1.0Hz),6.82(1H,tdd,J=1.6,10.9,12.5Hz),7.54(1H,d,J=12.5Hz).<<8027>>
Chromatograms