Glycyrrhizin

From Metabolomics.JP
Jump to: navigation, search



Upper classes



Glycyrrhizin
Glycyrrhizin.png
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




Contents

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

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox