Structure Information
Structure

Compound Identification

SMILES

O[C@@H]1CC2=C(O)C=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1

InChIKey

InChIKey=YKMHMATZTMIDNU-DYESRHJHSA-N

Formula

C22H18O11

Mass

458.375

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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 - Epigallocatechin - 3'-hydroxyflavonoid - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - Hydroxyflavonoid - Galloyl ester - Gallic acid or derivatives - P-hydroxybenzoic acid ester - M-hydroxybenzoic acid ester - 1-benzopyran - Phenol ester - Benzoate ester - Chromane - Benzopyran - Pyrogallol derivative - Benzenetriol - Benzoic acid or derivatives - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Benzenoid - Monocyclic benzene moiety - Secondary alcohol - Carboxylic acid ester - Ether - Organoheterocyclic compound - Polyol - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Alcohol - 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

LIPIDMAPS (LMPK12020123) : Flavans, Flavanols and Leucoanthocyanidins

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