LBF20303TX02

Upper classes: LB LBF

IDs and Links
LipidBank	XPR2102
LipidMaps	LMFA03030006
CAS
KEGG	{{{KEGG}}}
KNApSAcK	{{{KNApSAcK}}}
mol	LBF20303TX02

THROMBOXANE B3
Structural Information
Systematic Name	7- [ Tetrahydro-4 (S) ,6-dihydroxy-2 (R) - (3 (S) -hydroxy-1 (E) ,5 (Z) -octadienyl) -2H-pyran-3 (S) -yl ] -5 (Z) -heptenoic acid
Common Name	THROMBOXANE B3
Symbol
Formula	C20H32O6
Exact Mass	368.219888756
Average Mass	368.46448
SMILES	C(=CC[C@@H](O)C=C[C@@H](O1)[C@H]([C@H](CC1O)O)CC=CCCCC(O)=O)CC
Physicochemical Information
Melting Point
Boiling Point
Density
Optical Rotation
Refractive Index
Solubility	DIETHYL ETHER HambergM, ETHYL ACETATE, CHLOROFORM NakamuraNet al.
Source
Chemical Synthesis
Metabolism
Biological Activity
Genetic Information
Note
Spectral Information
Mass Spectra	FAB : m/e 351(M+1-H2O), 333, 315, 307 NakamuraNet al.
UV Spectra
IR Spectra	FILM : n 3392, 3010, 2932, 1713, 1407, 1363, 1231, 1154, 1104, 1024, 973, 895 cm-1 NakamuraNet al.
NMR Spectra	1H-NMR(CDCl3, TMS) : d 5.85(dd, J=17.5, 6.3Hz,1H, 14-CH), 5.71(dd, J=17.5, 7.5Hz, 1H, 13-CH), 5.55(td, J=20.0, 12.5Hz, 1H, 18-CH), 5.48-5.31(m, 4H, 5,6,11,17-CH), 4.41(dd, J=12.5, 7.5Hz, 1H, 12-CH), 4.23(dt, J=12.5, 6.3Hz, 1H, 15-CH), 4.08(m, 1H, 9-CH), 2.40-2.24(m, 4H, 4,16-CH), 2.18-1.96(m, 7H, 2,7,10,19-CH), 1.81(m, 2H, 3-CH), 1.74-1.63(m, 2H, 3-CH), 1.45(tdd, J=8.8, 5.0, 5.0Hz, 1H, 8-CH), 0.96(t, J=7.5Hz, 3H, 20-CH) NakamuraNet al. 13C-NMR(CDCl3) : 177.25, 136.52, 135.22, 130.75, 129.22, 127.49, 123.66, 123.59, 92.56, 71.58, 69.20, 64.95, 44.99, 36.01, 34.72, 32.89, 26.31, 24.80, 24.58, 24.58, 20.76, 14.21 NakamuraNet al.
Other Spectra
Chromatograms

Reported Metabolites, References
Biospecies ID Compound Name Reference Comment n.a. LBF20303TX02 See above. Hamberg_M 1980 n.a. LBF20303TX02 See above. Nakamura_N et al. 1993 n.a. LBF20303TX02 See above. Needleman_P et al. 1979