DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:38:45 UTC
Update Date	2025-03-21 17:58:10 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00012579
Frequency	412.7
Structure
Chemical Formula	C₁₁H₁₁NO₆
Molecular Mass	253.0586
SMILES	O=C(O)CC(NC(=O)c1ccc(O)cc1)C(=O)O
InChI Key	XNEKKBFYRQYNOH-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	aspartic acid and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alpha amino acids benzoyl derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives hippuric acids and derivatives hydrocarbon derivatives n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds secondary carboxylic acid amides
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid benzoyl 1-hydroxy-2-unsubstituted benzenoid benzamide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound n-acyl-alpha amino acid or derivatives n-acyl-alpha-amino acid hippuric acid or derivatives benzoic acid or derivatives carboxamide group aromatic homomonocyclic compound secondary carboxylic acid amide organic oxygen compound aspartic acid or derivatives dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound

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