DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:29:57 UTC
Update Date	2025-03-21 18:41:23 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00133960
Frequency	18.8
Structure
Chemical Formula	C₂₅H₃₂O₁₂
Molecular Mass	524.1894
SMILES	COc1cc(CC(CO)C(CO)Cc2cc(O)cc(OC3OC(C(=O)O)C(O)C(O)C3O)c2)ccc1O
InChI Key	XQAKDKHCJKSOJW-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 alkyl aryl ethers anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids dibenzylbutane lignans glucuronic acid derivatives hydrocarbon derivatives methoxybenzenes methoxyphenols monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenoxy compounds primary alcohols pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid glucuronic acid or derivatives aromatic heteromonocyclic compound lignan glycoside o-glucuronide 1-hydroxy-2-unsubstituted benzenoid methoxyphenol monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide dibenzylbutane lignan skeleton beta-hydroxy acid saccharide organic oxide acetal oxane primary alcohol organoheterocyclic compound alcohol pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran anisole secondary alcohol phenol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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