DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:37:56 UTC
Update Date	2025-03-21 17:57:51 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00010671
Frequency	467.5
Structure
Chemical Formula	C₁₅H₂₂N₂O₃S
Molecular Mass	310.1351
SMILES	COC(=O)C(Cc1ccccc1)NC(=O)C(N)CCSC
InChI Key	ISMABVAQABIIKZ-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	peptides
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acid esters alpha amino acids amphetamines and derivatives benzene and substituted derivatives carbonyl compounds dialkylthioethers fatty acid esters hydrocarbon derivatives methionine and derivatives methyl esters monoalkylamines monocarboxylic acids and derivatives n-acyl amines 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 fatty amide alpha-amino acid or derivatives organosulfur compound alpha peptide organic oxide methyl ester organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives sulfenyl compound alpha-amino acid amide alpha-amino acid ester n-acyl-alpha-amino acid dialkylthioether carboxamide group n-acyl-amine aromatic homomonocyclic compound secondary carboxylic acid amide fatty acid ester monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound thioether carboxylic acid ester methionine or derivatives hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

Showing information for DMID00010671