Licoricesaponin A3
From Metabolomics.JP
Upper classes
IDs and Links | |
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LipidBank | [1] |
LipidMaps | [2] |
CAS | 118325-22-7 |
KEGG | {{{KEGG}}} |
KNApSAcK | |
CDX file | |
MOL file | Licoricesaponin A3.mol |
Licoricesaponin A3 | |
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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 |
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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 | |
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Optical Rotation | |
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Spectral Information | |
Mass Spectra | |
UV Spectra | |
IR Spectra | |
NMR Spectra | |
Chromatograms |
Contents |
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
Spectroscopic Data
M.P. | 196 - 199 °C |
IR (KBr) | 1716 (ester), 1741, 1650 (alpha beta-unsaturation ketone) cm-1 |
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).