LBF21406CV13

IDs and Links
LipidBank	XPR8013
LipidMaps	LMFA03120013
CAS
KEGG	{{{KEGG}}}
KNApSAcK	{{{KNApSAcK}}}
CDX file
MOL file	LBF21406CV13.mol

bromovulone I <<8028>>
Structural Information
Systematic Name	methyl (5Z,7E) -7- [ (R) -4-bromo-2-hydroxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -5-heptenoate
Common Name	bromovulone I <<8028>>
Symbol
Formula	C21H29BrO4
Exact Mass	424.12492201599997
Average Mass	425.35655999999994
SMILES	C(CC=CC[C@](O)(C(=CC=CCCCC(OC)=O)1)C=C(C1=O)Br)CCC
Physicochemical Information
Melting Point
Boiling Point
Density
Optical Rotation
Reflactive Index	[a]D +6.0°(C 0.05, MeOH)(Yamada Yasuji)
Solubility	Bromovulone I is soluble in MeOH, EtOH, CHCl3, or hexane.
Spectral Information
Mass Spectra	EIMS m/z 424 and 426 (1:1)<<8028>>
UV Spectra	lEtOHmax 247 nm(e12000),312 nm(e12000)<<8028>>
IR Spectra	nmax(CHCl3)3300,1730, 1700, and 1630cm-1<<8028>>
NMR Spectra	1H-NMR(400MHz,CDCl3)dppm0.89(3H,t,J=7.2Hz),1.30(6H,m),1.80(2H,quint.,J=7.4Hz),1.98(2H,brq,J=7.0Hz),2.36(2H,t,J=7.4Hz),2.42(2H,m),2.66(1H,brdd,J=7.8,14.9Hz),2.81(1H,brdd,J=7.6,14.9Hz),3.69(3H,s),5.22(1H,brtd,J=7.8,11.0Hz),5.55(1H,brtd,J=7.0,11.0Hz),6.11(1H,brtd,J=7.3,10.9Hz),6.77(1H,brdd,J=10.9,12.6Hz),7.35(1H,d,J=12.6Hz),7.43(1H,d,J=0.5Hz).<<8028>>
Chromatograms