DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:26:53 UTC
Update Date	2025-03-21 18:39:40 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00126786
Frequency	20.2
Structure
Chemical Formula	C₂₀H₂₀ClNO₉
Molecular Mass	453.0827
SMILES	CC(=O)Nc1ccc(Oc2ccc(Cl)cc2OC2OC(C(=O)O)C(O)C(O)C2O)cc1
InChI Key	ISFOBZVPSCKANV-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	acetals acetamides acetanilides aryl chlorides beta hydroxy acids and derivatives carbonyl compounds carboxylic acids chlorobenzenes diarylethers diphenylethers glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides n-acetylarylamines organic oxides organochlorides organopnictogen compounds oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols secondary carboxylic acid amides
Substituents	phenol ether monocyclic benzene moiety carboxylic acid n-acetylarylamine organochloride o-glucuronide monosaccharide pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid acetal organonitrogen compound oxane organoheterocyclic compound acetamide aryl chloride chlorobenzene alcohol aryl halide secondary carboxylic acid amide hydrocarbon derivative halobenzene phenoxy compound diaryl ether carbonyl group ether aromatic heteromonocyclic compound n-arylamide carboxylic acid derivative organohalogen compound organic oxide organopnictogen compound pyran carboxylic acid or derivatives acetanilide hydroxy acid carboxamide group anilide oxacycle monocarboxylic acid or derivatives pyran secondary alcohol benzenoid organic nitrogen compound diphenylether

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