DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:14:19 UTC
Update Date	2025-03-21 18:33:33 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00096393
Frequency	28.7
Structure
Chemical Formula	C₉H₁₆N₂O₅S
Molecular Mass	264.078
SMILES	NC(CCC(=O)NC(CS)C(=O)O)CC(=O)O
InChI Key	ICPGILRRGOCPDG-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	n-acyl-alpha amino acids
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	alkylthiols alpha amino acids beta amino acids and derivatives carbonyl compounds carboxylic acids cysteine and derivatives dicarboxylic acids and derivatives hydrocarbon derivatives medium-chain fatty acids monoalkylamines n-acyl amines organic oxides organonitrogen compounds organopnictogen compounds organosulfur compounds secondary carboxylic acid amides
Substituents	fatty acyl aliphatic acyclic compound carbonyl group carboxylic acid fatty amide fatty acid organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid n-acyl-alpha-amino acid carboxamide group n-acyl-amine beta amino acid or derivatives secondary carboxylic acid amide organic oxygen compound cysteine or derivatives dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound alkylthiol organooxygen compound

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