DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:59:54 UTC
Update Date	2025-03-21 18:06:14 UTC
HMDB ID	HMDB0134562
Metabolite Identification
DeepMet ID	DMID00061980
Name	3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}oxane-2-carboxylic acid
Frequency	50.1
Structure
Chemical Formula	C₂₁H₁₈O₁₀
Molecular Mass	430.09
SMILES	O=C(O)C1OC(Oc2c(-c3ccc(O)cc3)oc3ccccc3c2=O)C(O)C(O)C1O
InChI Key	SJDCPSVIXJWGOE-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid-3-o-glucuronides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 4'-hydroxyflavonoids acetals benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acids chromones flavonoid-3-o-glycosides flavonoids glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes pyran carboxylic acids pyranones and derivatives secondary alcohols
Substituents	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 flavonoid-3-o-glucuronide flavonoid-3-o-glycoside pyranone oxane organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives heteroaromatic compound hydroxy acid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol 4'-hydroxyflavonoid phenol hydrocarbon derivative benzenoid organooxygen compound

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