DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:17:40 UTC
Update Date	2025-03-21 18:35:15 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00104645
Frequency	25.9
Structure
Chemical Formula	C₂₂H₂₀O₁₂
Molecular Mass	476.0955
SMILES	COc1cc(-c2coc3cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc(O)c3c2=O)ccc1O
InChI Key	WEMKIWJMNBOFJF-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 methoxyphenols 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 carboxylic acid 1-benzopyran o-glucuronide methoxyphenol monosaccharide pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide acetal chromone oxane organoheterocyclic compound alcohol benzopyran heteroaromatic compound methoxybenzene vinylogous acid anisole phenol hydrocarbon derivative phenoxy compound carbonyl group ether glucuronic acid or derivatives 1-hydroxy-2-unsubstituted benzenoid isoflavonoid-7-o-glycoside alkyl aryl ether carboxylic acid derivative organic oxide aromatic heteropolycyclic compound pyranone isoflavone 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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