DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:15:04 UTC
Update Date	2025-03-25 00:59:13 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02235771
Frequency	0.5
Structure
Chemical Formula	C₂₆H₂₆O₁₃
Molecular Mass	546.1373
SMILES	COc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)c1
InChI Key	BGFUPWGALHYDIB-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	lignans, neolignans and related compounds
Class	lignan glycosides
Subclass	lignan glycosides
Direct Parent	lignan glycosides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	acetals alkyl aryl ethers anisoles aryltetralin lignans benzodioxoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids dicarboxylic acids and derivatives furanonaphthodioxoles gamma butyrolactones glucuronic acid derivatives hydrocarbon derivatives lignan lactones methoxybenzenes monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols tetrahydrofurans tetralins
Substituents	linear furanonaphthodioxole tetralin phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid glucuronic acid or derivatives lignan glycoside o-glucuronide monosaccharide 1-aryltetralin lignan alkyl aryl ether carboxylic acid derivative pyran carboxylic acid lignan lactone lactone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound oxane organoheterocyclic compound benzodioxole alcohol pyran carboxylic acid or derivatives naphthofuran tetrahydrofuran hydroxy acid methoxybenzene gamma butyrolactone oxacycle organic oxygen compound pyran anisole carboxylic acid ester secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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