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
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Phenylpropanoids and polyketides
-
Class
Flavonoids
-
Subclass
Flavans
-
Level 5
Flavan-3-ols
-
Level 6
Catechins
- Level 7 Catechin gallates
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Level 6
Catechins
-
Level 5
Flavan-3-ols
-
Subclass
Flavans
-
Class
Flavonoids
-
Superclass
Phenylpropanoids and polyketides
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Flavonoids
Subclass
Flavans
Intermediate Tree Nodes
Flavan-3-ols - Catechins
Direct Parent
Catechin gallates
Alternative Parents
3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids L-cysteine-S-conjugates Galloyl esters p-Hydroxybenzoic acid alkyl esters m-Hydroxybenzoic acid esters 1-benzopyrans L-alpha-amino acids Pyrogallols and derivatives Benzoyl derivatives Catechols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Carboxylic acid esters Amino acids Sulfenyl compounds Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Dialkylthioethers Hydrocarbon derivatives Organic oxides Monoalkylamines Carbonyl compounds
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