DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:16:18 UTC
Update Date	2025-03-21 18:34:31 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00101225
Frequency	27.0
Structure
Chemical Formula	C₁₈H₂₇N₃O₁₀S
Molecular Mass	477.1417
SMILES	NC(CCC(=O)NC(CSC1CC(O)C=CC1(O)CC(=O)O)C(=O)NCC(=O)O)C(=O)O
InChI Key	MCENLJFZTLRSOA-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	aliphatic homomonocyclic compounds
Alternative Parents	acyl glycines alpha amino acid amides alpha amino acids carbonyl compounds carboxylic acids cysteine and derivatives dialkylthioethers glutamine and derivatives hydrocarbon derivatives hydroxy fatty acids monoalkylamines n-acyl amines organic oxides organonitrogen compounds organopnictogen compounds secondary alcohols secondary carboxylic acid amides sulfenyl compounds tertiary alcohols thia fatty acids tricarboxylic acids and derivatives
Substituents	fatty acyl carbonyl group carboxylic acid glutamine or derivatives fatty amide tricarboxylic acid or derivatives alpha-amino acid or derivatives organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid n-acyl-alpha amino acid or derivatives alcohol sulfenyl compound alpha-amino acid amide n-acyl-alpha-amino acid dialkylthioether carboxamide group n-acyl-amine n-acylglycine n-substituted-alpha-amino acid secondary carboxylic acid amide tertiary alcohol thia fatty acid organic oxygen compound thioether cysteine or derivatives secondary alcohol aliphatic homomonocyclic compound hydrocarbon derivative primary aliphatic amine alpha-oligopeptide organic nitrogen compound organooxygen compound

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