DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:07:54 UTC
Update Date	2025-03-25 00:56:37 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02219610
Frequency	0.5
Structure
Chemical Formula	C₂₁H₂₈O₁₆
Molecular Mass	536.1377
SMILES	COc1cc(C(=O)OCC2OC(OC3OC(C(=O)O)C(O)C(O)C3O)C(O)C(O)C2O)cc(OC)c1O
InChI Key	PACQEGAGGXCZNF-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	tannins
Subclass	hydrolyzable tannins
Direct Parent	hydrolyzable tannins
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	acetals alkyl aryl ethers anisoles benzoyl derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids dicarboxylic acids and derivatives dimethoxybenzenes glucuronic acid derivatives hydrocarbon derivatives m-methoxybenzoic acids and derivatives methoxyphenols monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols p-hydroxybenzoic acid alkyl esters
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid glucuronic acid or derivatives aromatic heteromonocyclic compound p-hydroxybenzoic acid ester benzoyl o-glucuronide methoxyphenol monosaccharide benzoate ester alkyl aryl ether carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide dimethoxybenzene beta-hydroxy acid saccharide organic oxide acetal m-methoxybenzoic acid or derivatives oxane organoheterocyclic compound hydrolyzable tannin alcohol pyran carboxylic acid or derivatives benzoic acid or derivatives hydroxy acid methoxybenzene p-hydroxybenzoic acid alkyl ester oxacycle organic oxygen compound m-dimethoxybenzene pyran anisole carboxylic acid ester secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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