DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:59:55 UTC
Update Date	2025-03-25 00:53:40 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02201094
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₄O₁₄
Molecular Mass	512.1166
SMILES	COc1cc(C2Oc3cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc(O)c3OC2O)cc(OC)c1O
InChI Key	GQMSIZVOXYXDSZ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	benzodioxanes
Subclass	phenylbenzodioxanes
Direct Parent	phenylbenzo-1,4-dioxanes
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids acetals alkyl aryl ethers anisoles benzo-1,4-dioxanes beta hydroxy acids and derivatives carbonyl compounds carboxylic acids dimethoxybenzenes glucuronic acid derivatives hemiacetals hydrocarbon derivatives methoxyphenols monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes para dioxins phenoxy compounds pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid glucuronic acid or derivatives o-glucuronide 1-hydroxy-2-unsubstituted benzenoid methoxyphenol monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide dimethoxybenzene beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound hemiacetal oxane alcohol 2-phenylbenzo-1,4-dioxane benzo-1,4-dioxane pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene oxacycle monocarboxylic acid or derivatives organic oxygen compound para-dioxin m-dimethoxybenzene pyran anisole secondary alcohol phenol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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