DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:41:40 UTC
Update Date	2025-03-21 17:59:08 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00019029
Frequency	216.5
Structure
Chemical Formula	C₂₂H₂₂O₁₂
Molecular Mass	478.1111
SMILES	COc1ccc(C2COc3cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc(O)c3C2=O)cc1O
InChI Key	WCDGAWHCSGBVBK-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 3'-hydroxy,4'-methoxyisoflavonoids acetals alkyl aryl ethers anisoles aryl alkyl ketones beta hydroxy acids and derivatives carboxylic acids chromones glucuronic acid derivatives hydrocarbon derivatives isoflavanols isoflavanones methoxybenzenes methoxyphenols 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 methoxyphenol 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 phenol 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 3'-hydroxy,4'-methoxyisoflavonoid 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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