DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:19:23 UTC
Update Date	2025-03-21 18:36:05 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00108838
Frequency	38.4
Structure
Chemical Formula	C₁₅H₂₁ClN₂O₄
Molecular Mass	328.119
SMILES	CC(C)CC(N=C(O)C(N)Cc1ccc(O)c(Cl)c1)C(=O)O
InChI Key	BJSQNOUAOOYLHQ-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	leucine and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alpha amino acids amphetamines and derivatives aryl chlorides carbonyl compounds carboximidic acids carboxylic acids chlorobenzenes halophenols hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives o-chlorophenols organic oxides organochlorides organonitrogen compounds organopnictogen compounds propargyl-type 1,3-dipolar organic compounds
Substituents	carboximidic acid monocyclic benzene moiety carbonyl group carboxylic acid organochloride 1-hydroxy-2-unsubstituted benzenoid organohalogen compound propargyl-type 1,3-dipolar organic compound organic oxide leucine or derivatives organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives aryl chloride 2-chlorophenol chlorobenzene organic 1,3-dipolar compound aryl halide aromatic homomonocyclic compound 2-halophenol monocarboxylic acid or derivatives organic oxygen compound phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound halobenzene organooxygen compound

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