Licoricesaponin A3
From Metabolomics.JP
(Difference between revisions)
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[[Image:Licoricesaponin_A3_PosMS.jpg|thumb|600px|left|Positive ESI ]] | [[Image:Licoricesaponin_A3_PosMS.jpg|thumb|600px|left|Positive ESI ]] | ||
| − | [[Image:Licoricesaponin_A3_PosMS2.jpg|thumb|left|600px|Positive ESI MS<sup>2</sup> from 985. | + | [[Image:Licoricesaponin_A3_PosMS2.jpg|thumb|left|600px|Positive ESI MS<sup>2</sup> from 985.4554 (M+H)<sup>+</sup>]] |
[[Image:Licoricesaponin_A3_NegMS.jpg|thumb|600px|left|Negative ESI ]] | [[Image:Licoricesaponin_A3_NegMS.jpg|thumb|600px|left|Negative ESI ]] | ||
| − | [[Image:Licoricesaponin_A3_NegMS2.jpg|thumb|left|600px|Negative ESI MS<sup>2</sup> from 983. | + | [[Image:Licoricesaponin_A3_NegMS2.jpg|thumb|left|600px|Negative ESI MS<sup>2</sup> from 983.4231 (M-H)<sup>-</sup>]] |
{| class="wikitable" style="width:80%" | {| class="wikitable" style="width:80%" | ||
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==NMR Data== | ==NMR Data== | ||
| + | [[Image:Licoricesaponin_A3_HNMR.jpg|thumb|600px|left|Licoricesaponin_A3 Methyl ester ]] | ||
| + | |||
| + | |||
| + | [[Image:Licoricesaponin_A3_CNMR.jpg|thumb|600px|left|Licoricesaponin_A3 Methyl ester ]] | ||
Revision as of 13:54, 9 December 2009
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | [1] |
| LipidMaps | [2] |
| CAS | 118325-22-7 |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| 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 |
|
| 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) |
| 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 | 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
File:Licoricesaponin A3 HNMR.jpg
Licoricesaponin_A3 Methyl ester
File:Licoricesaponin A3 CNMR.jpg
Licoricesaponin_A3 Methyl ester
