Licoricesaponin E2

Upper classes

IDs and Links
LipidBank	[1]
LipidMaps	[2]
CAS	119417-96-8
KEGG	{{{KEGG}}}
KNApSAcK	[3]
CDX file
MOL file	Licoricesaponin E2.mol

Licoricesaponin E2
Structural Information
Systematic Name	(3beta,20beta,22beta)-22,29-Epoxy-11,29-dioxoolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid
Common Name	Licoricesaponin E2 4,2-(Epoxymethano)picene beta-D-glucopyranosiduronic acid deriv. Oleanane beta-D-glucopyranosiduronic acid deriv.
Symbol
Formula	C42H60O16
Exact Mass	820.388135872
Average Mass	820.9162
SMILES	C(O1)(OC(C8(C)C)CCC(C83)(C(C7=O)C(C(C)(C6=C7)CCC(C)(C56)C(C4)OC(C4(C5)C)=O)(CC3)C)C)C(OC(O2)C(O)C(O)C(O)C2C(O)=O)C(O)C(O)C(C(O)=O)1
Physicochemical Information
Melting Point
Boiling Point
Density
Optical Rotation
Reflactive Index
Solubility
Spectral Information
Mass Spectra
UV Spectra
IR Spectra
NMR Spectra
Chromatograms

Glycyrrhizae Radix LC-MS

Spectroscopic Data

Free acid

M.P.	218 - 219 °C
IR (KBr)	3400-3000 (br), 2929, 1780, 1724, 1645, 1385, 1010 cm-1
1H-NMR (C5D5N+D2O, 500 MHz)	0.79 (s, CH3), 1.06 (s, CH3), 1.21 (s, CH3), 1.22 (s, CH3), 1.34 (s, CH3), 1.40 (s, CH3), 1.42 (s, CH3), 3.02 (brd, J=ca. 12.0 Hz, H-18), 3.35 (dd, J=4.4. 11.2 Hz, H-3), 5.02 (d, J=7.6 Hz, H-1 of GlcUA I), 5.38 (d, J=7.6 Hz, H-1 of GlcUA II), 5.94 (s, H-12)

Dimethyl ester

M.P.	232 - 234 °C
13C-NMR (C5D5N, 22.5MHz)	C-3) 89.0, (11) 198.8, (12) 129.6, (13) 164.3, (18) 44.8, (22) 84.0, (24) 16.4, (29) 28.0, (30) 179.3 GlcUA I (1) 104.6, (2) 83.8, (3) 76.2, (4) 72.2, (5) 77.2, (6) 169.7 GlcUA II (1)106.2, (2) 76.1, (3) 77.2, (4) 72.5, (5) 77.2, (6) 169.8

M. Yoshikawa et al., Chem.Pharm.Bull., 41, 1337 (1993).