DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-21 00:13:24 UTC
Update Date	2025-03-21 18:33:05 UTC
HMDB ID	HMDB0125268
Metabolite Identification
DeepMet ID	DMID00094162
Name	3,4,5-trihydroxy-6-[3-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid
Frequency	29.6
Structure
Chemical Formula	C₂₁H₂₀O₁₃
Molecular Mass	480.0904
SMILES	O=C1c2c(O)cc(O)cc2OC(c2cc(O)cc(OC3OC(C(=O)O)C(O)C(O)C3O)c2)C1O
InChI Key	KVLSEQCURYMSER-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 3-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids acetals alkyl aryl ethers aryl alkyl ketones beta hydroxy acids and derivatives carboxylic acids chromones flavanonols glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols vinylogous acids
Substituents	phenol ether monocyclic benzene moiety 3-hydroxyflavonoid carboxylic acid aryl alkyl ketone 1-benzopyran flavanone o-glucuronide monosaccharide pyran carboxylic acid flavonoid-3p-o-glucuronide ketone 1-o-glucuronide beta-hydroxy acid saccharide acetal chromone oxane organoheterocyclic compound alcohol benzopyran 5-hydroxyflavonoid flavanonol vinylogous acid 7-hydroxyflavonoid phenol hydrocarbon derivative phenoxy compound aryl ketone carbonyl group ether glucuronic acid or derivatives flavan 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether carboxylic acid derivative organic oxide aromatic heteropolycyclic compound chromane pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol benzenoid organooxygen compound

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