DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:21:10 UTC
Update Date	2025-03-21 18:36:56 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00113165
Frequency	23.4
Structure
Chemical Formula	C₁₉H₂₇N₃O₆S
Molecular Mass	425.1621
SMILES	CSCCC(NC(=O)CCC(N)C(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChI Key	IOPRFXPODHKDFC-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	oligopeptides
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 dialkylthioethers dicarboxylic acids and derivatives glutamine and derivatives hydrocarbon derivatives methionine and derivatives monoalkylamines n-acyl amines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds phenylalanine and derivatives phenylpropanoic acids secondary carboxylic acid amides sulfenyl compounds
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid glutamine or derivatives 3-phenylpropanoic-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 n-acyl-amine n-substituted-alpha-amino acid aromatic homomonocyclic compound secondary carboxylic acid amide phenylalanine or derivatives organic oxygen compound thioether methionine or derivatives dicarboxylic acid or derivatives hydrocarbon derivative benzenoid primary aliphatic amine alpha-oligopeptide organic nitrogen compound organooxygen compound

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