LBF20207PG03

Upper classes

IDs and Links
LipidBank	XPR1400
LipidMaps	LMFA03010134
CAS
KEGG	{{{KEGG}}}
KNApSAcK	{{{KNApSAcK}}}
CDX file
MOL file	LBF20207PG03.mol

PROSTAGLANDIN E1
Structural Information
Systematic Name	7- [ 3 (R) -Hydroxy-2 (R) - (3 (S) -hydroxy-1 (E) -octenyl) -5-oxocyclopentan-1 (R) -yl ] -heptanoic acid / (8R,11R,12R,13E,15S) -11,15-Dihydroxy-9-oxo-13-prostenoic acid
Common Name	PROSTAGLANDIN E1
Symbol
Formula	C20H34O5
Exact Mass	354.240624198
Average Mass	354.48096000000004
SMILES	C(CC[C@@H](O)C=C[C@H]([C@H]1CCCCCCC(O)=O)[C@@H](CC1=O)O)CC
Physicochemical Information
Melting Point	115-117°C <<1107>>
Boiling Point
Density
Optical Rotation
Reflactive Index	[a]578=-61.6°(C=0.56, TETRAHYDROFURAN) <<1108>>
Solubility	DIETHYL ETHER, ETHYL ACETATE <<1107>>, METHANOL <<1106>>, TETRAHYDROFURAN <<1108>>
Spectral Information
Mass Spectra	METHYL ESTER ; m/e 350, 332, 319, 301, 279 <<1104>>
UV Spectra
IR Spectra	METHYL ESTER ; n 1726, 1717sh, 1699, 980 cm-1 <<1109>>
NMR Spectra	1H-NMR(CDCl3+DMSO-d6,TMS) : d 5.70-5.51(m, 2H), 4.14-3.86(m, 2H), 2.72(d,d, 1H)<<1109>>. 13C-NMR(CHCl3-CH3OH, TMS) : d 215.2(C-9), 176.7(C-1), 136.6(C-14), 131.9(C-13), 72.9(C-15), 71.6(C-11), 54.6(C-8), 54.2(C-12), 45.9(C-10), 36.9(C-16), 33.8(C-2), 31.5(C-18), 29.0(C-4), 28.6(C-5), 27.4(C-7), 26.3(C-6), 25.0(C-17), 24.5(C-3), 22.5(C-19), 13.8(C-20) <<1008>>
Chromatograms