DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:47:18 UTC
Update Date	2025-03-21 18:01:18 UTC
HMDB ID	HMDB0133365
Metabolite Identification
DeepMet ID	DMID00032073
Name	6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Frequency	114.2
Structure
Chemical Formula	C₂₁H₁₈O₁₂
Molecular Mass	462.0798
SMILES	O=C(O)C1OC(Oc2cc(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c23)C(O)C(O)C1O
InChI Key	FPKBUYIIWUFWOS-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 3'-hydroxyflavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids acetals benzene and substituted derivatives 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 pyran carboxylic acids pyranones and derivatives secondary alcohols vinylogous esters
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 flavonoid-5-o-glucuronide 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 vinylogous ester heteroaromatic compound hydroxy acid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran 7-hydroxyflavonoid secondary alcohol 4'-hydroxyflavonoid phenol hydrocarbon derivative benzenoid organooxygen compound

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