DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:52:14 UTC
Update Date	2025-03-21 18:03:23 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00043905
Frequency	77.2
Structure
Chemical Formula	C₉H₁₇N₃O₄S
Molecular Mass	263.094
SMILES	CSCCC(NC(=O)C(N)CC(=O)O)C(N)=O
InChI Key	ZRGQEMJQWNLICO-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	aliphatic acyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids aspartic acid and derivatives carbonyl compounds carboxylic acids dialkylthioethers fatty acids and conjugates hydrocarbon derivatives methionine and derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl amines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds primary carboxylic acid amides secondary carboxylic acid amides sulfenyl compounds
Substituents	primary carboxylic acid amide fatty acyl aliphatic acyclic compound carbonyl group carboxylic acid fatty amide fatty acid alpha-amino acid or derivatives organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound 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 alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound thioether methionine or derivatives aspartic acid or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound

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