DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:43:17 UTC
Update Date	2025-03-21 17:59:41 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00022641
Frequency	174.9
Structure
Chemical Formula	C₂₅H₂₈O₁₁
Molecular Mass	504.1632
SMILES	COc1cc(CC2C(=O)OCC2Cc2cccc(OC3OC(C(=O)O)C(O)C(O)C3O)c2)ccc1O
InChI Key	JETPFDSTUIPOMN-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 heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids acetals alkyl aryl ethers anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids dibenzylbutyrolactone lignans dicarboxylic acids and derivatives gamma butyrolactones glucuronic acid derivatives hydrocarbon derivatives lignan lactones methoxybenzenes methoxyphenols monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols tetrahydrofurans
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid glucuronic acid or derivatives aromatic heteromonocyclic compound lignan glycoside dibenzylbutyrolactone o-glucuronide 1-hydroxy-2-unsubstituted benzenoid methoxyphenol monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid lignan lactone lactone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal 9,9p-epoxylignan oxane organoheterocyclic compound alcohol pyran carboxylic acid or derivatives tetrahydrofuran hydroxy acid methoxybenzene gamma butyrolactone oxacycle organic oxygen compound pyran anisole carboxylic acid ester furanoid lignan secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative tetrahydrofuran lignan benzenoid phenoxy compound organooxygen compound

Showing information for DMID00022641