Licoricesaponin A3

Upper classes

IDs and Links
LipidBank	[1]
LipidMaps	[2]
CAS	118325-22-7
KEGG	{{{KEGG}}}
KNApSAcK	[3]
CDX file
MOL file	Licoricesaponin A3.mol

Licoricesaponin A3
Structural Information
Systematic Name	(3.beta.,20.beta.)-29-(.beta.-D-glucopyranosyloxy)-11,29-dioxoolean-12-en-3-yl 2-O-.beta.-D-glucopyranuronosyl-.beta.-D-Glucopyranosiduronic acid
Common Name	Licoricesaponin A3
Symbol
Formula	C48H72O21
Exact Mass	984.456609366
Average Mass	985.07268
SMILES	C(C86)(=C1)C(CCC(CCC(C)(C8)C(OC(O7)C(C(C(O)C7CO)O)O)=O)6C)(C)C(C)(C2)C(C(C)(C5)C(C(C(C5)OC(C(OC(C4O)OC(C(C(O)4)O)C(O)=O)3)OC(C(O)C(O)3)C(O)=O)(C)C)C2)C(=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

Mass Spectral Data

Positive ESI

Positive ESI MS² from 985.4554 (M+H)⁺

Negative ESI

Negative ESI MS² from 983.4231 (M-H)^-

Instrument	Shimadzu LC-IT-TOF MS ESI
Column	Waters Atlantis T3 (2.1 mm x 150 mm)
Column Temperature	40 °C
Solvent A	5 mM Ammonium acetate solution
Solvent B	acetonitrile
Gradient	10% to 100% Solvent B (0-30 min), 100% Solvent B (30-40 min)
Source voltage	– 3.5 kV (negative), 4.5 kV (positive)
Capillary temperature	200 °C
Nebulizer gas	1.5 l/min

NMR Data

¹H-NMR Licoricesaponin A3 Methyl ester / pyridine-d₅

¹³C-NMR Licoricesaponin A3 Methyl ester / pyridine-d₅

Spectroscopic Data

Free acid

M.P.	196 - 199 °C
IR (KBr)	1716 (ester), 1741, 1650 (alpha beta-unsaturation ketone) cm-1

Dimethyl ester

M.P.	205 - 208 °C
IR (KBr)	3420, 1740, 1650 cm-1
13C-NMR (C5D5N, 22.5MHz)	C-3) 89.0, (11) 199.3, (12) 128.2, (13) 169.1, (18) 47.9, (22) 39.4, (30) 175.4 GlcUA I (1) 106.1, (2) 75.8, (3) 76.0, (4) 72.2, (5) 77.0, (6) 169.6 GlcUA II (1)106.1, (2) 75.8, (3) 77.0, (4) 72.3, (5) 77.0, (6) 169.7 Glc (1) 95.4, (2) 73.6, (3) 78.7, (4) 70.7, (5)78.1, (6) 61.8

M. Yoshikawa et al., Chem.Pharm.Bull., 36, 3710 (1988).

関連項目

• CrudeDrug:Glycyrrhizae Radix
• Glycyrrhizae Radix LC-MS