DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:17:44 UTC
Update Date	2025-03-25 01:00:15 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02241802
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₈N₂O₆
Molecular Mass	298.1165
SMILES	CC(O)C(NC(=O)C(N)Cc1ccc(O)cc1O)C(=O)O
InChI Key	KTRRNMBWNNZRDJ-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 1-hydroxy-4-unsubstituted benzenoids alpha amino acid amides alpha amino acids amphetamines and derivatives benzene and substituted derivatives beta hydroxy acids 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 phenylalanine and derivatives resorcinols secondary alcohols secondary carboxylic acid amides 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 resorcinol beta-hydroxy acid organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives alcohol tyrosine or derivatives alpha-amino acid amide n-acyl-alpha-amino acid hydroxy acid 1-hydroxy-4-unsubstituted benzenoid carboxamide group aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound secondary alcohol phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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