DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:42:39 UTC
Update Date	2025-03-21 17:59:29 UTC
HMDB ID	HMDB0129977
Metabolite Identification
DeepMet ID	DMID00021246
Name	3,4,5-trihydroxy-6-{[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid
Frequency	188.7
Structure
Chemical Formula	C₂₁H₂₀O₁₁
Molecular Mass	448.1006
SMILES	O=C1c2c(cc(O)cc2OC2OC(C(=O)O)C(O)C(O)C2O)OCC1c1ccc(O)cc1
InChI Key	UWCWJXCOBZHZTM-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 acetals alkyl aryl ethers aryl alkyl ketones benzene and substituted derivatives beta hydroxy acids and derivatives carboxylic acids chromones glucuronic acid derivatives hydrocarbon derivatives isoflavanols isoflavanones monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aryl alkyl ketone glucuronic acid or derivatives 1-benzopyran isoflavanol o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid isoflavanone ketone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal chromone aromatic heteropolycyclic compound chromane oxane organoheterocyclic compound alcohol isoflavan benzopyran pyran carboxylic acid or derivatives isoflavonoid o-glycoside hydroxy acid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol phenol hydrocarbon derivative benzenoid isoflavonoid-5-o-glycoside organooxygen compound aryl ketone

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