DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:08:34 UTC
Update Date	2025-03-25 00:56:52 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02221195
Frequency	0.5
Structure
Chemical Formula	C₁₂H₁₂Cl₂O₁₀S
Molecular Mass	417.9528
SMILES	O=C(O)C1OC(Oc2ccc(S(=O)(=O)O)c(Cl)c2Cl)C(O)C(O)C1O
InChI Key	GWGCRYBRFNRPAS-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	o-glucuronides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-sulfo,2-unsubstituted aromatic compounds acetals aryl chlorides arylsulfonic acids and derivatives benzenesulfonic acids and derivatives benzenesulfonyl compounds beta hydroxy acids and derivatives carbonyl compounds carboxylic acids dichlorobenzenes glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides organic oxides organochlorides organosulfonic acids oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols sulfonyls
Substituents	phenol ether organosulfonic acid or derivatives monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound organochloride organosulfonic acid o-glucuronide monosaccharide benzenesulfonate organosulfur compound carboxylic acid derivative organohalogen compound pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid organic oxide acetal 1,2-dichlorobenzene oxane organoheterocyclic compound benzenesulfonyl group aryl chloride chlorobenzene alcohol pyran carboxylic acid or derivatives 1-sulfo,2-unsubstituted aromatic compound hydroxy acid aryl halide oxacycle monocarboxylic acid or derivatives sulfonyl arylsulfonic acid or derivatives organic sulfonic acid or derivatives pyran secondary alcohol hydrocarbon derivative benzenoid halobenzene phenoxy compound

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