Licoricesaponin G2

Upper classes

IDs and Links
LipidBank	[1]
LipidMaps	[2]
CAS	118441-84-2
KEGG	{{{KEGG}}}
KNApSAcK	[3]
CDX file
MOL file	Licoricesaponin G2.mol

Licoricesaponin G2
Structural Information
Systematic Name	(3beta,4beta,20beta)-20-Carboxy-23-hydroxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid
Common Name	Licoricesaponin G2 30-Noroleanane beta-D-glucopyranosiduronic acid deriv. 24-Hydroxyglycyrrhizin Saponin G2 from licorice
Symbol
Formula	C42H62O17
Exact Mass	838.398700558
Average Mass	838.93148
SMILES	CC(C71)(CCC(C7=6)(C(C(C(C6)=O)2)(CCC(C(C)3CO)C2(C)CCC(OC(O5)C(C(C(C(C(O)=O)5)O)O)OC(C(O)4)OC(C(O)=O)C(O)C4O)3)C)C)CCC(C(O)=O)(C)C1
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.1	229 - 230 °C
IR (KBr)2	3500-3000 (br), 2910, 1720, 1648, 1385, 1040 cm-1
1H-NMR (C5D5N, 500 MHz)2	0.78 (s, CH3), 1.05 (s, CH3), 1.20 (s, CH3), 1.34 (s, CH3), 1.43 (s, CH3), 1.48 (s, CH3), 2.99 (brd, J=ca. 14.0 Hz, H-18), 3.52 (dd, J=4.8, 11.0 Hz, H-3), 4.58 (d, J=10.6 Hz, H-24A), 4.68 (d, J=10.6 Hz, H-24B), 5.64 (d, J=7.0 Hz, H-1 of GlcUA II), 5.94 (s, H-12)
13C-NMR (C5D5N, 22.5MHz)2	63.1 (C-24), 104.4, 104.9 (C-1 of Glc-I and C-1 of GlcII)

Trimethyl ester

M.P.1	176 - 178 °C
IR (KBr)1	3367, 1720, 1648 cm-1
1H-NMR (C5D5N, 500 MHz)1	4.94 (d, J=7.9 Hz, H-1 of Glc I), 5.56 (d, J=7.6 Hz, H-1 of Glc II)
13C-NMR (C5D5N, 22.5MHz)2	C-3) 89.9, (11) 198.9, (12) 128.6, (13) 168.7, (18) 44.2, (22) 38.2, (24) 63.1, (29) 28.0, (30) 176.5 GlcUA I (1) 104.1, (2) 81.9, (3) 75.2, (4) 72.2, (5) 77.2, (6) 169.6 GlcUA II (1)105.6, (2) 76.5, (3) 76.8, (4) 72.2, (5) 77.2, (6) 169.6

1) M. Yoshikawa et al., Chem.Pharm.Bull., 39, 244 (1991). 2) M. Yoshikawa et al., Chem.Pharm.Bull., 41, 1337 (1993).