DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:29:59 UTC
Update Date	2025-03-21 18:41:23 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00134043
Frequency	18.8
Structure
Chemical Formula	C₁₂H₁₂N₂O₃
Molecular Mass	232.0848
SMILES	CC(=O)NC(Cc1ccc(C#N)cc1)C(=O)O
InChI Key	RHWBMXJTGJAWTL-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	phenylalanine and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	acetamides alpha amino acids amphetamines and derivatives benzonitriles carbonyl compounds carboxylic acids hydrocarbon derivatives monocarboxylic acids and derivatives n-acyl-alpha amino acids nitriles organic oxides organonitrogen compounds organopnictogen compounds phenylpropanoic acids secondary carboxylic acid amides
Substituents	monocyclic benzene moiety carbonyl group nitrile carboxylic acid 3-phenylpropanoic-acid organic oxide organonitrogen compound alpha-amino acid organopnictogen compound carbonitrile acetamide amphetamine or derivatives n-acyl-alpha amino acid or derivatives n-acyl-alpha-amino acid carboxamide group benzonitrile aromatic homomonocyclic compound secondary carboxylic acid amide monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound

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