DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:43:10 UTC
Update Date	2025-03-21 17:59:39 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00022392
Frequency	177.2
Structure
Chemical Formula	C₁₅H₂₀N₂O₆
Molecular Mass	324.1321
SMILES	COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(N)C(=O)O
InChI Key	PKUVZERMSKANHG-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 homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alpha amino acid esters alpha amino acids amphetamines and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives fatty acid esters glutamine and derivatives hydrocarbon derivatives methyl esters monoalkylamines n-acyl amines 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 carboxylic acid glutamine or derivatives fatty amide 1-hydroxy-2-unsubstituted benzenoid organic oxide methyl ester organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives tyrosine or derivatives alpha-amino acid ester n-acyl-alpha-amino acid carboxamide group n-acyl-amine aromatic homomonocyclic compound secondary carboxylic acid amide fatty acid ester phenylalanine or derivatives organic oxygen compound carboxylic acid ester dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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