DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:05:19 UTC
Update Date	2025-03-21 18:28:56 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00074889
Frequency	48.5
Structure
Chemical Formula	C₆H₁₂N₂O₆S
Molecular Mass	240.0416
SMILES	NC(CC(=O)NCCS(=O)(=O)O)C(=O)O
InChI Key	DCMNSROXBNJFIY-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	asparagine and derivatives
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	alpha amino acids carbonyl compounds carboxylic acids fatty acids and conjugates hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl amines organic oxides organonitrogen compounds organopnictogen compounds organosulfonic acids secondary carboxylic acid amides sulfonyls
Substituents	fatty acyl aliphatic acyclic compound organosulfonic acid or derivatives carbonyl group carboxylic acid organosulfonic acid fatty amide fatty acid organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound asparagine or derivatives carboxamide group n-acyl-amine secondary carboxylic acid amide monocarboxylic acid or derivatives sulfonyl organic oxygen compound organic sulfonic acid or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound

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