DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:01:48 UTC
Update Date	2025-03-25 00:54:17 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02205382
Frequency	0.5
Structure
Chemical Formula	C₁₂H₁₅ClN₂O₄S
Molecular Mass	318.0441
SMILES	NC(Cc1ccc(O)c(Cl)c1)C(=O)NC(CS)C(=O)O
InChI Key	IZRMRAMKWNUMOU-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 alkylthiols alpha amino acid amides alpha amino acids amphetamines and derivatives aryl chlorides carbonyl compounds carboxylic acids chlorobenzenes cysteine and derivatives fatty amides halophenols hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids o-chlorophenols organic oxides organochlorides organonitrogen compounds organopnictogen compounds organosulfur compounds phenylalanine and derivatives secondary carboxylic acid amides tyrosine and derivatives
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid organochloride fatty amide 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives organosulfur compound 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 alpha-amino acid amide n-acyl-alpha-amino acid carboxamide group aryl halide aromatic homomonocyclic compound alpha-dipeptide 2-halophenol secondary carboxylic acid amide monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound cysteine or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound halobenzene alkylthiol organooxygen compound

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