DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:52:38 UTC
Update Date	2025-03-25 00:51:03 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02184478
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₆N₂O₄S
Molecular Mass	296.0831
SMILES	NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(=O)CS
InChI Key	ZBQWYGGFMQCDGI-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	1,3-dicarbonyl compounds alkylthiols alpha amino acid amides alpha amino acids amphetamines and derivatives benzene and substituted derivatives beta-hydroxy ketones beta-keto acids and derivatives carboxylic acids fatty amides hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds organosulfur compounds phenylalanine and derivatives secondary carboxylic acid amides thia fatty acids
Substituents	fatty acyl beta-hydroxy ketone monocyclic benzene moiety carbonyl group carboxylic acid fatty amide alpha-amino acid or derivatives organosulfur compound beta-keto acid ketone organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid 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 thia fatty acid phenylalanine or derivatives organic oxygen compound keto acid hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound 1,3-dicarbonyl compound alkylthiol organooxygen compound

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