DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:40:26 UTC
Update Date	2025-03-25 00:46:42 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02156768
Frequency	0.5
Structure
Chemical Formula	C₁₇H₁₉ClO₁₀
Molecular Mass	418.0667
SMILES	O=C1CCC(Cc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)cc(O)c2Cl)O1
InChI Key	GKNNKHGKLDKIMS-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-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids acetals aryl chlorides beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids chlorobenzenes dicarboxylic acids and derivatives gamma butyrolactones glucuronic acid derivatives halophenols hydrocarbon derivatives monosaccharides o-chlorophenols organic oxides organochlorides oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols tetrahydrofurans
Substituents	phenol ether monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound organochloride o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide carboxylic acid derivative organohalogen compound pyran carboxylic acid lactone 1-o-glucuronide beta-hydroxy acid organic oxide acetal oxane organoheterocyclic compound aryl chloride 2-chlorophenol chlorobenzene alcohol pyran carboxylic acid or derivatives tetrahydrofuran hydroxy acid 1-hydroxy-4-unsubstituted benzenoid gamma butyrolactone aryl halide 2-halophenol oxacycle pyran carboxylic acid ester secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid halobenzene phenoxy compound

Showing information for DMID02156768