DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:21:12 UTC
Update Date	2025-03-21 18:36:57 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00113255
Frequency	23.4
Structure
Chemical Formula	C₂₂H₂₃NO₁₀
Molecular Mass	461.1322
SMILES	COc1cc(C=CC(=O)Nc2ccccc2OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O
InChI Key	WSOSPQUSDSMIBG-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	o-glucuronides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids acetals alkyl aryl ethers anilides anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids glucuronic acid derivatives hydrocarbon derivatives hydroxycinnamic acids methoxybenzenes methoxyphenols monocarboxylic acids and derivatives monosaccharides n-arylamides organic oxides organopnictogen compounds oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols secondary carboxylic acid amides
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aromatic heteromonocyclic compound o-glucuronide 1-hydroxy-2-unsubstituted benzenoid methoxyphenol monosaccharide n-arylamide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid hydroxycinnamic acid or derivatives 1-o-glucuronide cinnamic acid or derivatives beta-hydroxy acid organic oxide acetal organonitrogen compound organopnictogen compound oxane organoheterocyclic compound alcohol pyran carboxylic acid or derivatives hydroxy acid carboxamide group methoxybenzene hydroxycinnamic acid anilide oxacycle secondary carboxylic acid amide monocarboxylic acid or derivatives pyran anisole secondary alcohol phenol hydrocarbon derivative benzenoid organic nitrogen compound phenoxy compound

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