DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:51:48 UTC
Update Date	2025-03-21 18:03:13 UTC
HMDB ID	HMDB0129974
Metabolite Identification
DeepMet ID	DMID00042862
Name	3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid
Frequency	79.5
Structure
Chemical Formula	C₂₂H₂₂O₁₁
Molecular Mass	462.1162
SMILES	COc1ccc(C2COc3cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc(O)c3C2=O)cc1
InChI Key	YENHHXRRVZQABI-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	isoflavonoids
Subclass	isoflavonoid o-glycosides
Direct Parent	isoflavonoid o-glycosides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-o-methylated isoflavonoids acetals alkyl aryl ethers anisoles aryl alkyl ketones beta hydroxy acids and derivatives carboxylic acids chromones glucuronic acid derivatives hydrocarbon derivatives isoflavanols isoflavanones methoxybenzenes monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols vinylogous acids
Substituents	phenol ether monocyclic benzene moiety carboxylic acid aryl alkyl ketone 1-benzopyran o-glucuronide monosaccharide pyran carboxylic acid ketone 1-o-glucuronide beta-hydroxy acid saccharide acetal chromone oxane organoheterocyclic compound 4p-methoxyisoflavonoid alcohol isoflavan benzopyran methoxybenzene vinylogous acid anisole hydrocarbon derivative phenoxy compound aryl ketone carbonyl group ether glucuronic acid or derivatives isoflavanol 1-hydroxy-2-unsubstituted benzenoid isoflavonoid-7-o-glycoside alkyl aryl ether carboxylic acid derivative isoflavanone organic oxide aromatic heteropolycyclic compound chromane pyran carboxylic acid or derivatives isoflavonoid o-glycoside hydroxy acid 1-hydroxy-4-unsubstituted benzenoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol benzenoid organooxygen compound

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