DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:07:54 UTC
Update Date	2025-03-25 00:56:37 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02219617
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₀O₁₂
Molecular Mass	476.0955
SMILES	COc1cc(OC2OC(C(=O)O)C(O)C(O)C2O)ccc1-c1coc2cc(O)cc(O)c2c1=O
InChI Key	DEMYMUSVOOFXEZ-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 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 isoflavonoid-4p-o-glycoside 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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