DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:41:50 UTC
Update Date	2025-03-21 17:59:12 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00019415
Frequency	211.1
Structure
Chemical Formula	C₁₃H₂₁N₃O₈S
Molecular Mass	379.1049
SMILES	NC(CCC(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
InChI Key	VTCVNZKPGDAGGZ-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	oligopeptides
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	alkylthiols alpha amino acid amides alpha amino acids carbonyl compounds carboxylic acids cysteine and derivatives glutamic acid and derivatives glutamine and derivatives hydrocarbon derivatives monoalkylamines n-acyl amines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds organosulfur compounds secondary carboxylic acid amides tricarboxylic acids and derivatives
Substituents	fatty acyl aliphatic acyclic compound carbonyl group carboxylic acid glutamine or derivatives fatty amide tricarboxylic acid or derivatives alpha-amino acid or derivatives organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound n-acyl-alpha amino acid or derivatives alpha-amino acid amide n-acyl-alpha-amino acid glutamic acid or derivatives carboxamide group n-acyl-amine n-substituted-alpha-amino acid secondary carboxylic acid amide organic oxygen compound cysteine or derivatives hydrocarbon derivative primary aliphatic amine alpha-oligopeptide organic nitrogen compound alkylthiol organooxygen compound

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