DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:58:11 UTC
Update Date	2025-03-21 18:05:36 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00057877
Frequency	70.2
Structure
Chemical Formula	C₁₃H₁₈N₂O₄S
Molecular Mass	298.0987
SMILES	CSCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChI Key	KUGHGODDNUXNQW-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 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 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 organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives tyrosine 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 phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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