DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:15:09 UTC
Update Date	2025-03-25 00:59:14 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02235951
Frequency	0.5
Structure
Chemical Formula	C₁₉H₂₅NO₁₂
Molecular Mass	459.1377
SMILES	COc1cc(CCC(=O)NCC(=O)O)cc(OC)c1OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	PGLMZLWVYSHPDU-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	acyl glycines
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	acetals alkyl aryl ethers alpha amino acids anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives dimethoxybenzenes fatty amides glucuronic acid derivatives hydrocarbon derivatives monosaccharides o-glucuronides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols secondary carboxylic acid amides
Substituents	fatty acyl phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid glucuronic acid or derivatives aromatic heteromonocyclic compound fatty amide o-glucuronide monosaccharide alkyl aryl ether pyran carboxylic acid 1-o-glucuronide dimethoxybenzene beta-hydroxy acid saccharide organic oxide acetal organonitrogen compound alpha-amino acid organopnictogen compound oxane organoheterocyclic compound alcohol pyran carboxylic acid or derivatives hydroxy acid carboxamide group methoxybenzene n-acylglycine oxacycle secondary carboxylic acid amide organic oxygen compound m-dimethoxybenzene pyran anisole secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative benzenoid organic nitrogen compound phenoxy compound organooxygen compound

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