DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:51:32 UTC
Update Date	2025-03-25 00:50:36 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02182031
Frequency	0.5
Structure
Chemical Formula	C₂₀H₂₀O₁₆S
Molecular Mass	548.0472
SMILES	O=C(O)C1OC(Oc2cc(O)cc3c2OC(OS(=O)(=O)O)C(c2ccc(O)c(O)c2)O3)C(O)C(O)C1O
InChI Key	XVFCQOHKYIWMFW-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 alkyl sulfates benzene and substituted derivatives benzo-1,4-dioxanes beta hydroxy acids and derivatives carbonyl compounds carboxylic acids glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes para dioxins phenol ethers pyran carboxylic acids secondary alcohols sulfuric acid monoesters
Substituents	phenol ether monocyclic benzene moiety sulfuric acid monoester carbonyl group ether carboxylic acid glucuronic acid or derivatives o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound alkyl sulfate oxane alcohol 2-phenylbenzo-1,4-dioxane benzo-1,4-dioxane pyran carboxylic acid or derivatives organic sulfuric acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid oxacycle monocarboxylic acid or derivatives organic oxygen compound para-dioxin pyran secondary alcohol sulfate-ester phenol hydrocarbon derivative benzenoid sulfuric acid ester organooxygen compound

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