Structure Information
Structure

Compound Identification

SMILES

N[C@@H](CS[C@@H]1[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C(O)=O

InChIKey

InChIKey=YKLVKCXDQAHMOC-YYOXVANYSA-N

Formula

C25H23NO12S

Mass

561.51

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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 - Catechins

Direct Parent

Catechin gallates

Alternative Parents

Molecular Framework

Aromatic heteropolycyclic compounds

Substituents

Catechin gallate - 3'-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - Hydroxyflavonoid - 7-hydroxyflavonoid - L-cysteine-s-conjugate - Galloyl ester - Gallic acid or derivatives - Cysteine or derivatives - P-hydroxybenzoic acid alkyl ester - M-hydroxybenzoic acid ester - P-hydroxybenzoic acid ester - Benzopyran - Chromane - Benzoate ester - 1-benzopyran - L-alpha-amino acid - Alpha-amino acid or derivatives - Alpha-amino acid - Pyrogallol derivative - Benzenetriol - Benzoic acid or derivatives - Benzoyl - Catechol - Phenol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Amino acid - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Dialkylthioether - Sulfenyl compound - Thioether - Polyol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Primary amine - Organic nitrogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Amine - Primary aliphatic amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound

Description

This compound belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.

External Descriptors

Not available

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