DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:42:39 UTC
Update Date	2025-03-21 17:59:28 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00021244
Frequency	193.8
Structure
Chemical Formula	C₁₃H₁₈N₂O₃S
Molecular Mass	282.1038
SMILES	CSCC(NC(=O)C(N)Cc1ccccc1)C(=O)O
InChI Key	IDWYZTJTFWKALC-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 acid amides alpha amino acids amphetamines and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids cysteine and derivatives dialkylthioethers fatty amides hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds phenylalanine and derivatives secondary carboxylic acid amides sulfenyl compounds
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid fatty amide alpha-amino acid or derivatives organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives sulfenyl compound alpha-amino acid amide n-acyl-alpha-amino acid dialkylthioether carboxamide group aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound thioether cysteine or derivatives hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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