Structure Information
Structure

Compound Identification

SMILES

COC1=C(O)C=CC(C=CC(=O)OCC2OC(OC3=C(O)C=C4C(CC(C([O-])=O)[N+]4=CC=C4CC(NC(=C4)C(O)=O)C(O)=O)=C3)C(O)C(O)C2O)=C1

InChIKey

InChIKey=BRMDRKOAVZEJCS-UHFFFAOYSA-N

Formula

C34H34N2O16

Mass

726.644

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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 - Phenolic glycoside - Tetracarboxylic acid or derivatives - Indolecarboxylic acid derivative - Cinnamic acid ester - Coumaric acid or derivatives - Cinnamic acid or derivatives - Hydroxycinnamic acid or derivatives - Indolecarboxylic acid - Glycosyl compound - O-glycosyl compound - Methoxyphenol - Alpha-amino acid or derivatives - Alpha-amino acid - Indole or derivatives - Methoxybenzene - Phenol ether - Phenoxy compound - Styrene - Anisole - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Tetrahydropyridine - Fatty acid ester - Hydropyridine - Oxane - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Shiff base - Carboxylic acid salt - Secondary alcohol - Amino acid or derivatives - Carboxylic acid ester - Amino acid - Acetal - Oxacycle - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary aliphatic amine - Enamine - Ether - Secondary amine - Polyol - Organopnictogen compound - Organic salt - Amine - Organic oxide - Hydrocarbon derivative - Alcohol - Organic nitrogen compound - Organic zwitterion - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - 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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