Glycyrrhizin

Upper classes

IDs and Links
LipidBank	[1]
LipidMaps	[2]
CAS	1405-86-3
KEGG	{{{KEGG}}}
KNApSAcK	[3]
CDX file
MOL file	Glycyrrhizin.mol

Glycyrrhizin
Structural Information
Systematic Name	(3beta,20beta)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid
Common Name	Glycyrrhizin Glycyrrhizic acid 30-Noroleanane alpha-D-glucopyranosiduronic acid deriv. 18beta-Glycyrrhizic acid Glycyron Glycyrrhetinic acid glycoside Glycyrrhizinic acid Potenlini beta-Glycyrrhizin
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

Mass Spectral Data

Positive ESI

Positive ESI MS² from 823.4038 (M+H)⁺

Negative ESI

Negative ESI MS² from 821.3656 (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

Proposed Fragmentation Pathway

Meng et al., Chin.J.Chem., 27, 299-305 (2009)

Spectroscopic Data

M.P.1	217 °C (decomp.)
IR (KBr)1	3400, 1720, 1640 cm-1
13C-NMR (CDCl3, 22.5MHz)2	C-1) 40.15, (2) 26.96, (3) 90.74, (4) 40.47, (5) 56.40, (6) 18.34, (7) 32.87, (8) 44.49, (9) 62.99, (10) 37.89, (11) 202.52, (12) 128.79, (13) 171.90, (14) 46.64, (15) 27.48, (16) 27.32, (17) 32.87, (18) 49.77, (19) 42.27, (20) 44.47, (21) 31.92, (22) 38.91, (23) 28.20, (24) 16.78, (25) 16.97, (26) 19.27, (27) 23.83, (28) 28.72, (29) 29.15, (30) 180.26 GlcUA I (1) 106.01, (2) 83.78, (3) 77.03, (4) 72.85, (5) 76.05, (6) 172.29 GlcUA II (1) 105.10, (2) 76.05, (3) 77.35, (4) 72.75, (5) 77.09, (6) 172.29

1) M.-T. Wang et al., Yaoxue Xuebao, 21, 510 (1986)., 2) G.A. Tolstikov et al., Khim.Prir.Soedin., 25, 500 (1989).

関連項目

• CrudeDrug:Glycyrrhizae Radix
• Glycyrrhizae Radix LC-MS