DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:41:11 UTC
Update Date	2025-03-21 17:58:58 UTC
HMDB ID	HMDB0132464
Metabolite Identification
DeepMet ID	DMID00017960
Name	6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Frequency	232.6
Structure
Chemical Formula	C₂₁H₁₈O₁₁
Molecular Mass	446.0849
SMILES	O=C(O)C1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)C(O)C(O)C1O
InChI Key	NKRGFKAFZUDVES-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-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 5-hydroxyflavonoids 7-hydroxyflavonoids acetals beta hydroxy acids and derivatives carbonyl compounds carboxylic acids chromones flavonoids glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids pyranones and derivatives secondary alcohols vinylogous acids
Substituents	phenol ether monocyclic benzene moiety carbonyl group carboxylic acid glucuronic acid or derivatives 1-benzopyran o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal chromone aromatic heteropolycyclic compound pyranone oxane organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives heteroaromatic compound 5-hydroxyflavonoid hydroxy acid 1-hydroxy-4-unsubstituted benzenoid flavonoid-4p-o-glucuronide oxacycle vinylogous acid monocarboxylic acid or derivatives organic oxygen compound pyran 7-hydroxyflavonoid secondary alcohol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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