ISOBETANINE
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Drawn and modelled with RDKit, 3D viewer 3Dmol.js. PubChem CID 6325438
Name
ISOBETANINE
IUPAC name
(S,E)-1-((E)-2-((R)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene)ethylidene)-6-hydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)indolin-1-ium-2-carboxylate
SMILES
C\1[C@@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O
Molecular formula
C24H26N2O13
Molecular weight
550.47 g/mol
Monoisotopic mass
550.1435 Da
Chemical classification: NPClassifier (Kim et al., 2021)
| Plant | Plant part | Amount | Reference |
|---|---|---|---|
| Phytolacca americana L. | fruit | - |
Duke, James A. 1992. Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.
|