DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:46:59 UTC
Update Date	2025-03-21 18:01:09 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00031324
Frequency	117.7
Structure
Chemical Formula	C₂₅H₂₈O₁₀
Molecular Mass	488.1682
SMILES	COC(=O)C1OC(Oc2cccc(CC3C(=O)OCC3Cc3cccc(O)c3)c2)C(O)C(O)C1O
InChI Key	KKQWETNNUUYBIP-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 1-hydroxy-4-unsubstituted benzenoids acetals beta hydroxy acids and derivatives carbonyl compounds dibenzylbutyrolactone lignans dicarboxylic acids and derivatives gamma butyrolactones glucuronic acid derivatives hydrocarbon derivatives lignan lactones methyl esters monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols tetrahydrofurans
Substituents	phenol ether monocyclic benzene moiety carbonyl group glucuronic acid or derivatives aromatic heteromonocyclic compound lignan glycoside dibenzylbutyrolactone o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide carboxylic acid derivative pyran carboxylic acid lignan lactone lactone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide methyl ester acetal 9,9p-epoxylignan oxane organoheterocyclic compound alcohol pyran carboxylic acid or derivatives tetrahydrofuran hydroxy acid 1-hydroxy-4-unsubstituted benzenoid gamma butyrolactone oxacycle organic oxygen compound pyran carboxylic acid ester furanoid lignan secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative tetrahydrofuran lignan benzenoid phenoxy compound organooxygen compound

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