DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 07:58:10 UTC
Update Date	2025-03-24 22:26:26 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01198180
Frequency	1.1
Structure
Chemical Formula	C₄₁H₆₀O₂₅
Molecular Mass	952.3424
SMILES	COc1cc(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(COC3(C(=O)O)OC(C(O)C(O)CO)C(O)C(O)C3O)C(O)C(O)C2O)Cc2ccc(O)c(OC)c2)ccc1O
InChI Key	XNBLUATVKMJTKO-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 alkyl aryl ethers alkyl glycosides anisoles beta hydroxy acids and derivatives c-glucuronides carbonyl compounds carboxylic acids dibenzylbutane lignans fatty acyl glycosides of mono- and disaccharides glucuronic acid derivatives hydrocarbon derivatives ketals methoxybenzenes methoxyphenols monocarboxylic acids and derivatives monosaccharides organic oxides oxacyclic compounds oxanes phenoxy compounds primary alcohols pyran carboxylic acids secondary alcohols
Substituents	fatty acyl glycoside of mono- or disaccharide phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid glucuronic acid or derivatives aromatic heteromonocyclic compound lignan glycoside 1-hydroxy-2-unsubstituted benzenoid methoxyphenol monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid dibenzylbutane lignan skeleton beta-hydroxy acid saccharide organic oxide acetal ketal oxane primary alcohol organoheterocyclic compound c-glucuronide alcohol pyran carboxylic acid or derivatives hydroxy acid methoxybenzene oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran anisole secondary alcohol phenol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound alkyl glycoside

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