DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:59:43 UTC
Update Date	2025-03-25 00:53:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02200645
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₃ClO₁₁
Molecular Mass	498.0929
SMILES	COc1ccc(C2Oc3cc(O)cc(O)c3CC2Cl)cc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	JDCHAXANMXOOBX-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid o-glucuronides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-o-methylated flavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids acetals alkyl aryl ethers alkyl chlorides anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids flavans glucuronic acid derivatives hydrocarbon derivatives methoxybenzenes monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides organochlorides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carboxylic acid 1-benzopyran alkyl chloride organochloride o-glucuronide monosaccharide pyran carboxylic acid flavonoid-3p-o-glucuronide 1-o-glucuronide beta-hydroxy acid saccharide acetal oxane organoheterocyclic compound alcohol benzopyran 5-hydroxyflavonoid methoxybenzene anisole 7-hydroxyflavonoid 4p-methoxyflavonoid-skeleton hydrocarbon derivative phenoxy compound carbonyl group ether glucuronic acid or derivatives flavan 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether carboxylic acid derivative organohalogen compound organic oxide aromatic heteropolycyclic compound chromane alkyl halide pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol benzenoid organooxygen compound

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