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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:40:06 UTC
Update Date2025-03-25 00:46:35 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02156047
Frequency0.5
Structure
Chemical FormulaC13H26N4O3S
Molecular Mass318.1726
SMILESCSCCC(N=C(N)CN)C(=O)NC(CC(C)C)C(=O)O
InChI KeyPHEDMBLOCVLEOP-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic acids and derivatives
Classcarboxylic acids and derivatives
Subclass amino acids, peptides, and analogues
Direct Parent leucine and derivatives
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • alpha amino acid amides
  • alpha amino acids
  • amidines
  • carbonyl compounds
  • carboximidamides
  • carboxylic acids
  • dialkylthioethers
  • hydrocarbon derivatives
  • methyl-branched fatty acids
  • monoalkylamines
  • monocarboxylic acids and derivatives
  • n-acyl amines
  • n-acyl-alpha amino acids
  • organic oxides
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • secondary carboxylic acid amides
  • sulfenyl compounds
    • Substituents
  • fatty acyl
  • aliphatic acyclic compound
  • carbonyl group
  • carboxylic acid
  • fatty amide
  • fatty acid
  • amidine
  • organosulfur compound
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • leucine or derivatives
  • organonitrogen compound
  • alpha-amino acid
  • organopnictogen compound
  • n-acyl-alpha amino acid or derivatives
  • methyl-branched fatty acid
  • alpha-amino acid amide
  • sulfenyl compound
  • n-acyl-alpha-amino acid
  • dialkylthioether
  • organic 1,3-dipolar compound
  • carboximidamide
  • carboxamide group
  • branched fatty acid
  • n-acyl-amine
  • secondary carboxylic acid amide
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • thioether
  • hydrocarbon derivative
  • primary aliphatic amine
  • organic nitrogen compound
  • organooxygen compound