DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:10:18 UTC
Update Date	2025-03-25 00:57:30 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02225117
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₉N₃O₂
Molecular Mass	249.1477
SMILES	Nc1ccccc1C=NCCCCC(N)C(=O)O
InChI Key	MLCXTUPIBIAHGM-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	alpha amino acids
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	aldimines amino acids amino fatty acids benzene and substituted derivatives carbocyclic fatty acids carbonyl compounds carboxylic acids hydrocarbon derivatives medium-chain fatty acids monoalkylamines monocarboxylic acids and derivatives organic oxides organopnictogen compounds propargyl-type 1,3-dipolar organic compounds
Substituents	fatty acyl carbocyclic fatty acid monocyclic benzene moiety carbonyl group carboxylic acid amino acid imine fatty acid propargyl-type 1,3-dipolar organic compound aldimine organic oxide organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid organic 1,3-dipolar compound amino fatty acid aromatic homomonocyclic compound monocarboxylic acid or derivatives organic oxygen compound hydrocarbon derivative benzenoid primary aliphatic amine primary amine organic nitrogen compound amine organooxygen compound

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