DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-21 00:04:37 UTC
Update Date	2025-03-21 18:28:39 UTC
HMDB ID	HMDB0132468
Metabolite Identification
DeepMet ID	DMID00073208
Name	3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid
Frequency	40.7
Structure
Chemical Formula	C₂₂H₂₀O₁₁
Molecular Mass	460.1006
SMILES	COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1
InChI Key	ZWVNKIJIVBIMSW-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid-7-o-glucuronides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-o-methylated flavonoids 5-hydroxyflavonoids acetals alkyl aryl ethers anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids chromones flavonoid-7-o-glycosides flavonoids glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives methoxybenzenes monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids pyranones and derivatives secondary alcohols vinylogous acids
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid glucuronic acid or derivatives 1-benzopyran o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal chromone aromatic heteropolycyclic compound pyranone oxane organoheterocyclic compound flavonoid-7-o-glycoside alcohol benzopyran pyran carboxylic acid or derivatives heteroaromatic compound 5-hydroxyflavonoid hydroxy acid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene oxacycle vinylogous acid monocarboxylic acid or derivatives organic oxygen compound pyran anisole flavonoid-7-o-glucuronide secondary alcohol 4p-methoxyflavonoid-skeleton hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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