Structure Information
Structure

Compound Identification

SMILES

OC1CCC=CC1(O)C(=O)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1

InChIKey

InChIKey=HJZDCSVJQHSHLC-SFHMGJLPSA-N

Formula

C22H22O9

Mass

430.409

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Taxonomic Classification

Taxonomy Tree

Kingdom

Organic compounds

Superclass

Phenylpropanoids and polyketides

Class

Flavonoids

Subclass

Flavans

Intermediate Tree Nodes

Flavan-3-ols

Direct Parent

Catechins

Alternative Parents

Molecular Framework

Aromatic heteropolycyclic compounds

Substituents

Catechin - 3'-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Chromane - 1-benzopyran - Benzopyran - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Beta-hydroxy acid - Phenol - Monocyclic benzene moiety - Benzenoid - Hydroxy acid - Tertiary alcohol - Carboxylic acid ester - Secondary alcohol - 1,2-diol - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Ether - Organooxygen compound - Carbonyl group - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound

Description

This compound belongs to the class of organic compounds known as catechins. These are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol.

External Descriptors

LIPIDMAPS (LMPK12020107) : Flavans, Flavanols and Leucoanthocyanidins

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