DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:35:09 UTC
Update Date	2025-03-21 17:56:53 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00004226
Frequency	1341.3
Structure
Chemical Formula	C₁₃H₁₈N₂O₃
Molecular Mass	250.1317
SMILES	COC(=O)C(Cc1ccccc1)NC(=O)C(C)N
InChI Key	KVMHQRJBXBLUFW-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	peptides
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	alanine and derivatives alpha amino acid amides alpha amino acid esters alpha amino acids amphetamines and derivatives benzene and substituted derivatives carbonyl compounds fatty acid esters hydrocarbon derivatives methyl esters monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds phenylalanine and derivatives secondary carboxylic acid amides
Substituents	fatty acyl monocyclic benzene moiety carbonyl group alpha-amino acid or derivatives alpha peptide organic oxide methyl ester organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives alpha-amino acid amide alpha-amino acid ester n-acyl-alpha-amino acid carboxamide group aromatic homomonocyclic compound secondary carboxylic acid amide fatty acid ester monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound carboxylic acid ester alanine or derivatives hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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