DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:39:41 UTC
Update Date	2025-03-25 00:46:24 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02155102
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₈N₂O₄
Molecular Mass	266.1267
SMILES	Cc1cc(CC(N)C(=O)NC(C)C(=O)O)ccc1O
InChI Key	BPUFPEJMUGUURL-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 alanine and derivatives alpha amino acid amides alpha amino acids amphetamines and derivatives carbonyl compounds carboxylic acids fatty amides hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds ortho cresols phenylalanine and derivatives secondary carboxylic acid amides toluenes tyrosine and derivatives
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid fatty amide 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives organic oxide o-cresol organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives tyrosine or derivatives alpha-amino acid amide n-acyl-alpha-amino acid carboxamide group aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound alanine or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound toluene organooxygen compound

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