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
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
Epigallocatechins 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Galloyl esters p-Hydroxybenzoic acid esters m-Hydroxybenzoic acid esters Phenol esters 1-benzopyrans Pyrogallols and derivatives Benzoyl derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Secondary alcohols Oxacyclic compounds Polyols Organic oxides Hydrocarbon derivatives
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