DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:08:39 UTC
Update Date	2025-03-25 00:56:53 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02221379
Frequency	0.5
Structure
Chemical Formula	C₂₁H₁₇ClO₁₁
Molecular Mass	480.0459
SMILES	O=C(O)C1OC(Oc2c(-c3ccc(O)c(Cl)c3)oc3cc(O)ccc3c2=O)C(O)C(O)C1O
InChI Key	LQEXLXYISUKMGM-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid-3-o-glucuronides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 4'-hydroxyflavonoids 7-hydroxyflavonoids acetals aryl chlorides beta hydroxy acids and derivatives carbonyl compounds carboxylic acids chlorobenzenes chromones flavonoid-3-o-glycosides flavonoids glucuronic acid derivatives halophenols heteroaromatic compounds hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-chlorophenols o-glucuronides organic oxides organochlorides oxacyclic compounds oxanes pyran carboxylic acids pyranones and derivatives secondary alcohols
Substituents	monocyclic benzene moiety carboxylic acid 1-benzopyran organochloride o-glucuronide monosaccharide pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide acetal chromone flavonoid-3-o-glucuronide flavonoid-3-o-glycoside oxane organoheterocyclic compound aryl chloride 2-chlorophenol chlorobenzene alcohol benzopyran heteroaromatic compound aryl halide 7-hydroxyflavonoid phenol hydrocarbon derivative halobenzene carbonyl group glucuronic acid or derivatives 1-hydroxy-2-unsubstituted benzenoid carboxylic acid derivative organohalogen compound organic oxide aromatic heteropolycyclic compound pyranone pyran carboxylic acid or derivatives hydroxy acid 2-halophenol oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol 4'-hydroxyflavonoid benzenoid organooxygen compound

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