DeepMet

Record Information
HMDB Status	expected
Creation Date	2024-02-20 23:41:16 UTC
Update Date	2025-03-21 17:59:00 UTC
HMDB ID	HMDB0240483
Metabolite Identification
DeepMet ID	DMID00018149
Name	Biochanin a 7-glucuronide
Frequency	229.3
Structure
Chemical Formula	C₂₂H₂₀O₁₁
Molecular Mass	460.1006
SMILES	COc1ccc(-c2coc3cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc(O)c3c2=O)cc1
InChI Key	KXYGEGYBMOCKNJ-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 acetals alkyl aryl ethers anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids chromones glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives isoflavones methoxybenzenes monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids pyranones and derivatives secondary alcohols vinylogous acids
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid glucuronic acid or derivatives 1-benzopyran o-glucuronide 1-hydroxy-2-unsubstituted benzenoid isoflavonoid-7-o-glycoside monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal chromone aromatic heteropolycyclic compound pyranone oxane organoheterocyclic compound isoflavone alcohol benzopyran pyran carboxylic acid or derivatives heteroaromatic compound isoflavonoid o-glycoside hydroxy acid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene oxacycle vinylogous acid monocarboxylic acid or derivatives organic oxygen compound pyran anisole secondary alcohol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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