Glycyrrhizin
From Metabolomics.JP
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[[Image:Glycyrrhizin_NegMS.jpg|thumb|600px|left|Negative ESI ]] | [[Image:Glycyrrhizin_NegMS.jpg|thumb|600px|left|Negative ESI ]] | ||
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| + | [[Image:Glycyrrhizin_PosMS2.jpg|thumb|left|600px|Positive ESI MS<sup>2</sup> | ||
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[[Image:Glycyrrhizin_NegMS2.jpg|thumb|left|600px|Negative ESI MS<sup>2</sup> | [[Image:Glycyrrhizin_NegMS2.jpg|thumb|left|600px|Negative ESI MS<sup>2</sup> | ||
Revision as of 09:39, 9 December 2009
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | [1] |
| LipidMaps | [2] |
| CAS | 1405-86-3 |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | Glycyrrhizin.mol |
| Glycyrrhizin | |
|---|---|
| |
| Structural Information | |
| Systematic Name | (3.beta.,20.beta.)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-.beta.-D-glucopyranuronosyl-.alpha.-D-Glucopyranosiduronic acid |
| Common Name |
|
| 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 |
| 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
| 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 | 5% 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 |
