Structure Information
Structure

Compound Identification

SMILES

OC[C@@H]1O[C@@H](OC2=C(O)C=C3C(C[C@@H](C([O-])=O)[N+]3=CC=C3C[C@H]([N+]C(=C3)C([O-])=O)C([O-])=O)=C2)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OC(=O)C=CC2=CC=C(O)C=C2)C([O-])=O)[C@@H](O)[C@@H]1O

InChIKey

InChIKey=JUYADQMJMIQECT-SBNNACHKSA-K

Formula

C39H36N2O21

Mass

868.711

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Taxonomic Classification

Taxonomy Tree

Kingdom

Organic compounds

Superclass

Alkaloids and derivatives

Class

Betalains

Subclass

Betacyanins and derivatives

Intermediate Tree Nodes

Not available

Direct Parent

Betacyanins and derivatives

Alternative Parents

Molecular Framework

Aromatic heteropolycyclic compounds

Substituents

Betacyanin - Pentacarboxylic acid or derivatives - Betaxanthin skeleton - Phenolic glycoside - O-glucuronide - 1-o-glucuronide - Glucuronic acid or derivatives - Coumaric acid ester - Cinnamic acid ester - Indolecarboxylic acid derivative - Indolecarboxylic acid - Hydroxycinnamic acid or derivatives - Coumaric acid or derivatives - Cinnamic acid or derivatives - O-glycosyl compound - Glycosyl compound - Disaccharide - L-alpha-amino acid - Alpha-amino acid or derivatives - Alpha-amino acid - Indole or derivatives - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Tetrahydropyridine - Phenol - Fatty acid ester - Beta-hydroxy acid - Fatty acyl - Benzenoid - Pyran - Oxane - Hydroxy acid - Hydropyridine - Monocyclic benzene moiety - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Shiff base - Secondary alcohol - Carboxylic acid salt - Carboxylic acid ester - Oxacycle - Azacycle - Organoheterocyclic compound - Carbene-type 1,3-dipolar compound - Carboxylic acid - Carboxylic acid derivative - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Organic anion - Aromatic heteropolycyclic compound

Description

This compound belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots.

External Descriptors

Not available

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