QUILLAIC ACID 3-O-GLUCURONIDE
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Drawn and modelled with RDKit, 3D viewer 3Dmol.js. PubChem CID 21599876
Name
QUILLAIC ACID 3-O-GLUCURONIDE
IUPAC name
(2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](C(O)=O)O6)O)O)O
Molecular formula
C36H54O11
Molecular weight
662.82 g/mol
Monoisotopic mass
662.3666 Da
Chemical classification: NPClassifier (Kim et al., 2021)
| Plant | Plant part | Amount | Reference |
|---|---|---|---|
| Silene vulgaris (Moench) Garcke subsp. vulgaris | root | - |
Bouguet-bonnet, S., Rochd, M., Mutzenhardt, P., Henry, M. (2002). Total assignment of 1-h and 13-c nmr spectra of three tirterpene saponins from roots of Silene vulgari (Moench) Garcke. Magn Reson Chem, 40(9), 618-621 doi:10.1002/mrc.1069
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