DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:52:15 UTC
Update Date	2025-03-25 00:50:54 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02183613
Frequency	0.5
Structure
Chemical Formula	C₂₅H₂₆O₁₃
Molecular Mass	534.1373
SMILES	O=C1OC(C(=O)O)C(Cc2ccc(O)c(O)c2)C1Cc1cccc(OC2OC(C(=O)O)C(O)C(O)C2O)c1
InChI Key	PCCRQRRRWQUVOC-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 carboxylic acid esters carboxylic acids dibenzylbutyrolactone lignans gamma butyrolactones glucuronic acid derivatives hydrocarbon derivatives lignan lactones monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols tetrahydrofurans tricarboxylic acids and derivatives
Substituents	phenol ether monocyclic benzene moiety carbonyl group carboxylic acid glucuronic acid or derivatives aromatic heteromonocyclic compound lignan glycoside dibenzylbutyrolactone o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide tricarboxylic acid or derivatives 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 1-hydroxy-4-unsubstituted benzenoid gamma butyrolactone oxacycle organic oxygen compound pyran carboxylic acid ester furanoid lignan secondary alcohol phenol hydrocarbon derivative tetrahydrofuran lignan benzenoid phenoxy compound organooxygen compound

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