DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:38:37 UTC
Update Date	2025-03-21 17:58:06 UTC
HMDB ID	HMDB0125391
Metabolite Identification
DeepMet ID	DMID00012263
Name	6-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Frequency	371.6
Structure
Chemical Formula	C₂₁H₁₈O₁₃
Molecular Mass	478.0747
SMILES	O=C(O)C1OC(Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)C(O)C(O)C1O
InChI Key	JXWGCVLNCGCZRU-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 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids acetals benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acids chromones flavonoid-7-o-glycosides flavonoids flavonols 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 acids
Substituents	3-hydroxyflavone phenol ether monocyclic benzene moiety 3-hydroxyflavonoid 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 flavonoid-7-o-glycoside alcohol benzopyran pyran carboxylic acid or derivatives heteroaromatic compound 5-hydroxyflavonoid hydroxy acid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid oxacycle vinylogous acid monocarboxylic acid or derivatives organic oxygen compound pyran flavonoid-7-o-glucuronide secondary alcohol 4'-hydroxyflavonoid phenol hydrocarbon derivative benzenoid organooxygen compound

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