DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:54:40 UTC
Update Date	2025-03-21 18:04:18 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00049720
Frequency	66.3
Structure
Chemical Formula	C₁₈H₁₇ClN₂O₇
Molecular Mass	408.0724
SMILES	O=C(O)C1=CC(=CC=NC(Cc2ccc(O)c(Cl)c2)C(=O)O)CC(C(=O)O)N1
InChI Key	ROXOHJHFRWCTKZ-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	tyrosine and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids aldimines alpha amino acids amino acids amphetamines and derivatives aryl chlorides azacyclic compounds carbonyl compounds carboxylic acids chlorobenzenes dialkylamines halophenols hydrocarbon derivatives o-chlorophenols organic oxides organochlorides organopnictogen compounds phenylalanine and derivatives phenylpropanoic acids propargyl-type 1,3-dipolar organic compounds tetrahydropyridines tricarboxylic acids and derivatives
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound 3-phenylpropanoic-acid amino acid imine organochloride 1-hydroxy-2-unsubstituted benzenoid tricarboxylic acid or derivatives organohalogen compound propargyl-type 1,3-dipolar organic compound aldimine organic oxide organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound amphetamine or derivatives aryl chloride 2-chlorophenol chlorobenzene secondary aliphatic amine tyrosine or derivatives azacycle tetrahydropyridine organic 1,3-dipolar compound secondary amine aryl halide 2-halophenol phenylalanine or derivatives organic oxygen compound phenol hydrocarbon derivative benzenoid organic nitrogen compound halobenzene organooxygen compound amine

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