DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:49:23 UTC
Update Date	2025-03-25 00:49:51 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02177114
Frequency	0.5
Structure
Chemical Formula	C₂₁H₁₇Cl₂O₁₁+
Molecular Mass	515.0142
SMILES	O=C(O)C1OC(Oc2cc3c(O)cc(O)cc3[o+]c2Oc2ccc(Cl)cc2Cl)C(O)C(O)C1O
InChI Key	HPMNFFMEKKCRRI-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	o-glucuronides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids acetals aryl chlorides beta hydroxy acids and derivatives carbonyl compounds carboxylic acids coumarins and derivatives diarylethers dichlorobenzenes glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides organic cations organic oxides organochlorides oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols
Substituents	diaryl ether phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid 1-benzopyran organochloride o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide carboxylic acid derivative organohalogen compound pyran carboxylic acid 1,3-dichlorobenzene 1-o-glucuronide beta-hydroxy acid organic oxide acetal aromatic heteropolycyclic compound organic cation oxane organoheterocyclic compound aryl chloride chlorobenzene alcohol benzopyran pyran carboxylic acid or derivatives heteroaromatic compound hydroxy acid 1-hydroxy-4-unsubstituted benzenoid coumarin aryl halide oxacycle monocarboxylic acid or derivatives pyran secondary alcohol hydrocarbon derivative benzenoid halobenzene phenoxy compound

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