DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:29:11 UTC
Update Date	2025-03-21 18:41:03 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00132253
Frequency	19.1
Structure
Chemical Formula	C₂₂H₂₄O₁₄S
Molecular Mass	544.0887
SMILES	COc1cc(C2Oc3cc(OS(=O)OC4OC(C(=O)O)C(O)C(O)C4O)cc(O)c3CC2O)ccc1O
InChI Key	OWISDHIDAOJAHI-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavans
Direct Parent	catechins
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-o-methylated flavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids alkyl aryl ethers anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids glucuronic acid derivatives hydrocarbon derivatives methoxybenzenes methoxyphenols monocarboxylic acids and derivatives monosaccharides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety 3-hydroxyflavonoid carbonyl group ether carboxylic acid glucuronic acid or derivatives 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid methoxyphenol monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid beta-hydroxy acid saccharide organic oxide aromatic heteropolycyclic compound chromane catechin oxane organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives 5-hydroxyflavonoid hydroxy acid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene 3p-methoxyflavonoid-skeleton oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran anisole secondary alcohol 4'-hydroxyflavonoid phenol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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