DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:09:22 UTC
Update Date	2025-03-25 00:57:10 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02223018
Frequency	0.5
Structure
Chemical Formula	C₁₇H₂₆N₄O₅S
Molecular Mass	398.1624
SMILES	NC(CNC(=O)C(CS)NC(=O)CCC(N)C(=O)O)Cc1ccc(O)cc1
InChI Key	RJCLUKQTBZJANI-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 alkylthiols alpha amino acid amides alpha amino acids amphetamines and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids cysteine and derivatives glutamine and derivatives hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl amines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds organosulfur compounds secondary carboxylic acid amides
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid glutamine or derivatives 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 alpha-amino acid amide n-acyl-alpha-amino acid carboxamide group n-acyl-amine n-substituted-alpha-amino acid aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound cysteine or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound alkylthiol organooxygen compound

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