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Structure Information
Structure

Compound Identification

SMILES

COC1=C(O)C=CC(C=CC(=O)OC2C(O)C(O)C(OC2OC2C(O)C(O)C(CO)OC2OC2=C(O)C=C3C(CC(C([O-])=O)[N+]3=CC=C3CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)=O)=C1

InChIKey

InChIKey=MPMOZJNSLITZSA-UHFFFAOYSA-N

Formula

C40H42N2O22

Mass

902.768

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