DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:53:37 UTC
Update Date	2025-03-21 18:03:55 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00047260
Frequency	70.5
Structure
Chemical Formula	C₁₄H₁₇ClN₂O₆
Molecular Mass	344.0775
SMILES	NC(CCC(=O)NC(Cc1ccc(O)c(Cl)c1)C(=O)O)C(=O)O
InChI Key	RDCQNXGECKDCNZ-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	dipeptides
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alpha amino acids amphetamines and derivatives aryl chlorides carbonyl compounds carboxylic acids chlorobenzenes dicarboxylic acids and derivatives glutamine and derivatives halophenols hydrocarbon derivatives monoalkylamines n-acyl amines n-acyl-alpha amino acids o-chlorophenols organic oxides organochlorides organonitrogen compounds organopnictogen compounds phenylalanine and derivatives phenylpropanoic acids secondary carboxylic acid amides tyrosine and derivatives
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid glutamine or derivatives 3-phenylpropanoic-acid organochloride fatty amide 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives organohalogen compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives aryl chloride 2-chlorophenol chlorobenzene tyrosine or derivatives n-acyl-alpha-amino acid carboxamide group n-acyl-amine aryl halide aromatic homomonocyclic compound alpha-dipeptide 2-halophenol secondary carboxylic acid amide phenylalanine or derivatives organic oxygen compound dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound halobenzene organooxygen compound

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