Licoricesaponin K2

Upper classes

IDs and Links
LipidBank	[1]
LipidMaps	[2]
CAS	135815-61-1
KEGG	{{{KEGG}}}
KNApSAcK	[3]
CDX file
MOL file	Licoricesaponin K2.mol

Licoricesaponin K2
Structural Information
Systematic Name	(3beta,4beta,20beta)-20-Carboxy-23-hydroxy-30-noroleana-11,13(18)-dien-3-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid
Common Name	Licoricesaponin K2
Symbol
Formula	C42H62O16
Exact Mass	822.4037859360001
Average Mass	822.93208
SMILES	C(C(C)54)CC(C(C(C=CC(=C76)C(CCC(CCC(C7)(C)C(O)=O)6C)(C)5)4)1C)C(C)(CO)C(OC(O3)C(C(O)C(C3C(O)=O)O)OC(O2)C(O)C(C(C(C(O)=O)2)O)O)CC1
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.	207 - 209 °C
IR (KBr)	3500-3100 (br), 2928, 1690, 1629, 1395, 1050 cm-1
1H-NMR (C5D5N, 500 MHz)	0.72 (s, CH3), 0.88 (s, CH3), 1.07 (s, CH3), 1.33 (s, CH3), 1.37 (s, CH3), 1.45 (s, CH3), 1.47 (s, CH3), 3.50 (dd, J=4.2, 9.6 Hz, H-3), 4.48 (d, J=9.8 Hz, H-24A), 4.58 (d, J=9.8 Hz, H-24B), 5.04 (d, J=7.6 Hz, H-1 of GlcUA I), 5.54 (brd, J=ca. 12.0 Hz, H-11), 5.64 (d, J=9.6 Hz, H-1 of GlcUA II), 6.52 (brd, J=ca. 12.0 Hz, H-12)

Trimethyl ester

M.P.	179 - 181 °C
13C-NMR (C5D5N, 22.5MHz)	C-3) 89.8, (11) 125.3, (12) 126.4, (13) 135.2, (14) 135.8, (18) 135.2, (22) 36.2, (24) 62.4, (29) 28.1, (30) 178.2 GlcUA I (1) 104.0, (2) 80.8, (3) 76.6, (4) 72.1, (5) 77.7, (6) 169.8 GlcUA II (1)104.5, (2) 76.6, (3) 77.0, (4) 72.1, (5) 77.4, (6) 169.8

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