DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:30:06 UTC
Update Date	2025-03-21 18:41:26 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00134282
Frequency	18.7
Structure
Chemical Formula	C₁₅H₂₁ClN₂O₄
Molecular Mass	328.119
SMILES	CCC(C)C(NC(=O)C(N)Cc1ccc(O)c(Cl)c1)C(=O)O
InChI Key	RRVDVLOTUIUMPP-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 acid amides alpha amino acids amphetamines and derivatives aryl chlorides carbonyl compounds carboxylic acids chlorobenzenes fatty amides halophenols hydrocarbon derivatives isoleucine and derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids o-chlorophenols organic oxides organochlorides organonitrogen compounds organopnictogen 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 organohalogen compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound isoleucine or derivatives 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 phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound halobenzene organooxygen compound

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