DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:07:50 UTC
Update Date	2025-03-25 00:56:36 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02219475
Frequency	0.5
Structure
Chemical Formula	C₁₆H₂₁NO₉
Molecular Mass	371.1216
SMILES	COc1cc(CC(C(=O)O)C2OC(O)(C(=O)O)CC(O)C2N)ccc1O
InChI Key	OPVIRMANERXDEV-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	c-glucuronides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alkyl aryl ethers alpha hydroxy acids and derivatives anisoles carbonyl compounds carboxylic acids delta amino acids and derivatives dicarboxylic acids and derivatives gamma amino acids and derivatives hemiacetals hydrocarbon derivatives methoxybenzenes methoxyphenols monoalkylamines organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes phenoxy compounds phenylpropanoic acids pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aromatic heteromonocyclic compound 3-phenylpropanoic-acid gamma amino acid or derivatives alpha-hydroxy acid 1-hydroxy-2-unsubstituted benzenoid methoxyphenol alkyl aryl ether carboxylic acid derivative pyran carboxylic acid organic oxide organonitrogen compound organopnictogen compound hemiacetal delta amino acid or derivatives oxane organoheterocyclic compound c-glucuronide alcohol pyran carboxylic acid or derivatives hydroxy acid methoxybenzene oxacycle pyran anisole secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound

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