DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:52:32 UTC
Update Date	2025-03-25 00:51:01 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02184246
Frequency	0.5
Structure
Chemical Formula	C₁₆H₂₂N₂O₆
Molecular Mass	338.1478
SMILES	NC(CCC(=O)NC(C(=O)O)C(O)CCc1ccccc1)C(=O)O
InChI Key	CLSUXPZZMKALSK-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	alpha amino acids amino fatty acids beta hydroxy acids and derivatives carbocyclic fatty acids carbonyl compounds carboxylic acids dicarboxylic acids and derivatives glutamine and derivatives hydrocarbon derivatives hydroxy fatty acids medium-chain fatty acids medium-chain hydroxy acids and derivatives monoalkylamines n-acyl amines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds phenylbutylamines secondary alcohols secondary carboxylic acid amides
Substituents	fatty acyl carbocyclic fatty acid monocyclic benzene moiety carbonyl group carboxylic acid glutamine or derivatives fatty amide fatty acid alpha-amino acid or derivatives medium-chain hydroxy acid beta-hydroxy acid organic oxide phenylbutylamine organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid hydroxy fatty acid n-acyl-alpha amino acid or derivatives alcohol n-acyl-alpha-amino acid hydroxy acid carboxamide group amino fatty acid n-acyl-amine aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide organic oxygen compound secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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