Licoricesaponin J2

Upper classes

IDs and Links
LipidBank	[1]
LipidMaps	[2]
CAS	118441-87-5
KEGG	{{{KEGG}}}
KNApSAcK	[3]
CDX file
MOL file	Licoricesaponin J2.mol

Licoricesaponin J2
Structural Information
Systematic Name	(3beta,4beta,20beta)-20-Carboxy-23-hydroxy-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid
Common Name	Licoricesaponin J2 Saponin J2 from licorice 24-Hydroxy-11-deoxoglycyrrhizin
Symbol
Formula	C42H64O16
Exact Mass	824.4194359999999
Average Mass	824.94796
SMILES	C(C1OC(O7)C(O)C(O)C(C7C(O)=O)O)(OC(C6(C)CO)CCC(C65)(C(C4(C)CC5)CC=C(C4(C)3)C(C(CC3)2C)CC(CC2)(C)C(O)=O)C)OC(C(C(O)1)O)C(O)=O
Physicochemical Information
Melting Point
Boiling Point
Density
Optical Rotation
Reflactive Index
Solubility
Spectral Information
Mass Spectra
UV Spectra
IR Spectra
NMR Spectra
Chromatograms

Spectroscopic Data

Free acid

M.P.	263 - 265 °C
IR (KBr)	3500-3300 (br), 2930, 1720, 1648, 1405, 1385, 1040 cm-1
1H-NMR (C5D5N, 500 MHz)	0.82 (s, CH3), 0.84 (s, CH3), 0.91 (s, CH3), 1.18 (s, CH3), 1.24 (s, CH3), 1.45 (s, CH3), 3.45 (dd, J=4.3, 9.8 Hz, H-3), 4.50 (d, J=9.0 Hz, H-24A), 4.56 (d, J=9.0 Hz, H-24B), 5.00 (d, J=7.6 Hz, H-1 of GlcUA I), 5.35 (brs, H-12), 5.65 (d, J=7.0 Hz, H-1 of GlcUA II)

Trimethyl ester

M.P.	198 - 199 °C
IR (KBr)	3650-3200 (br), 2930, 1730, 1626, 1387, 1116 cm-1
13C-NMR (C5D5N, 22.5MHz)	C-3) 89.8, (11) 23.7, (12) 122.2, (13) 144.3, (18) 44.4, (22) 36.2, (24) 62.8, (29) 29.1, (30) 177.0 GlcUA I (1) 104.0, (2) 81.1, (3) 76.3, (4) 72.1, (5) 77.4, (6) 169.6 GlcUA II (1)104.7, (2) 76.6, (3) 77.0, (4) 72.1, (5) 77.4, (6) 169.6, (OMe) 51.5, 51.6, 51.8

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