DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:01:18 UTC
Update Date	2025-03-21 18:06:48 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00065233
Frequency	47.0
Structure
Chemical Formula	C₁₃H₁₄N₂O₆
Molecular Mass	294.0852
SMILES	Nc1ccccc1C(=O)CC(=O)NC(CC(=O)O)C(=O)O
InChI Key	TUYJGEDNBPWGPF-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	alkyl-phenylketones alpha amino acids amino acids aryl alkyl ketones benzoyl derivatives carboxylic acids dicarboxylic acids and derivatives fatty amides hydrocarbon derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds primary amines secondary carboxylic acid amides vinylogous amides
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid aryl alkyl ketone amino acid fatty amide benzoyl ketone organic oxide organonitrogen compound alpha-amino acid organopnictogen compound n-acyl-alpha amino acid or derivatives vinylogous amide n-acyl-alpha-amino acid carboxamide group phenylketone aromatic homomonocyclic compound secondary carboxylic acid amide organic oxygen compound aspartic acid or derivatives dicarboxylic acid or derivatives hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine alkyl-phenylketone organooxygen compound aryl ketone

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