DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:16:29 UTC
Update Date	2025-03-25 00:59:44 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02238936
Frequency	0.5
Structure
Chemical Formula	C₈H₁₂N₂O₆S
Molecular Mass	264.0416
SMILES	O=CNC(CC(=O)O)C(=O)NC(CS)C(=O)O
InChI Key	XDFFMNULUUARJC-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	alkylthiols alpha amino acid amides alpha amino acids aspartic acid and derivatives carbonyl compounds carboxylic acids cysteine and derivatives dicarboxylic acids and derivatives fatty acids and conjugates hydrocarbon derivatives n-acyl amines n-acyl-alpha amino acids n-formyl-alpha amino acids 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 alpha-amino acid or derivatives organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound n-formyl-alpha amino acid 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 alpha-dipeptide secondary carboxylic acid amide n-formyl-alpha-amino acid organic oxygen compound cysteine or derivatives aspartic acid or derivatives dicarboxylic acid or derivatives hydrocarbon derivative organic nitrogen compound alkylthiol organooxygen compound

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