Licoricesaponin H2

Upper classes

IDs and Links
LipidBank	[1]
LipidMaps	[2]
CAS	118441-85-3
KEGG	{{{KEGG}}}
KNApSAcK	[3]
CDX file
MOL file	Licoricesaponin H2.mol

Licoricesaponin H2
Structural Information
Systematic Name	(3beta,20alpha)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid
Common Name	Licoricesaponin H2 30-Noroleanane beta-D-glucopyranosiduronic acid deriv. Saponin H2 from licorice
Symbol
Formula	C42H62O16
Exact Mass	822.4037859360001
Average Mass	822.93208
SMILES	C(C7(C)2)(=CC(C(C7(C)6)C(C5CC6)(CCC(C5(C)C)OC(C(OC(O4)C(O)C(O)C(O)C4C(O)=O)3)OC(C(O)C3O)C(O)=O)C)=O)C(C1(CC2)C)CC(CC1)(C)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

Glycyrrhizae Radix LC-MS

Spectroscopic Data

Free acid

M.P.1	209 - 210 °C
IR (KBr)2	3500-3300 (br), 2920, 1725, 1645, 1386, 1200, 1040 cm-1
1H-NMR (C5D5N, 500 MHz)2	0.87 (s, CH3), 1.06 (s, CH3), 1.19 (s, CH3), 1.20 (s, CH3), 1.35 (s, CH3), 1.36 (s, CH3), 1.38 (s, CH3), 3.00 (brd, J= 13.0 Hz, H-18), 3.35 (dd, J=4.0. 12.3 Hz, H-3), 4.97 (d, J=7.6 Hz, H-1 of GlcUA I), 5.35 (d, J=7.6 Hz, H-1 of GlcUA II), 5.79 (brs, H-12)
13C-NMR (C5D5N, 125MHz)1	105.0 (C-1 of Glc I), 106.8 (C-1 of Glc II), 128.8 (C-12), 169.0 (C-13), 180.6 (C-29), 199.4 (C-11)

Trimethyl ester

M.P.1	169 °C
IR (KBr)1	3362, 1722, 1654 cm-1
1H-NMR (C5D5N)1	4.95 (d, J=7.3 Hz, H-1 of GlcUA I), 5.33 (d, J=7.7 Hz, H-1 of GlcUA II)
13C-NMR (C5D5N, 22.5MHz)2	C-3) 89.2, (11) 199.0, (12) 128.6, (13) 168.4, (18) 44.0, (22) 37.1, (24) 16.2, (29) 178.1, (30) 19.3, GlcUA I (1) 104.9, (2) 84.3, (3) 76.4, (4) 72.5, (5) 77.3, (6) 170.1, GlcUA II (1)106.8, (2) 76.6, (3) 77.4, (4) 72.9, (5) 77.6, (6) 170.2

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