DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:57:34 UTC
Update Date	2025-03-21 18:05:21 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00056385
Frequency	56.5
Structure
Chemical Formula	C₁₃H₂₁N₃O₆S
Molecular Mass	347.1151
SMILES	NC(CCC(=O)NC(CS)C(=O)N1CCCC1C(=O)O)C(=O)O
InChI Key	QWHBBMBCJBFTTF-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 heteromonocyclic compounds
Alternative Parents	alkylthiols alpha amino acid amides alpha amino acids azacyclic compounds carbonyl compounds carboxylic acids dicarboxylic acids and derivatives glutamine and derivatives heterocyclic fatty acids hydrocarbon derivatives monoalkylamines n-acyl amines n-acyl-alpha amino acids n-acylpyrrolidines organic oxides organonitrogen compounds organopnictogen compounds organosulfur compounds proline and derivatives pyrrolidine carboxylic acids secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	fatty acyl carbonyl group carboxylic acid glutamine or derivatives heterocyclic fatty acid fatty amide n-acylpyrrolidine fatty acid alpha-amino acid or derivatives organosulfur compound organic oxide pyrrolidine carboxylic acid tertiary carboxylic acid amide aliphatic heteromonocyclic compound organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives alpha-amino acid amide azacycle n-acyl-alpha-amino acid carboxamide group n-acyl-amine secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic oxygen compound dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine alpha-oligopeptide organic nitrogen compound alkylthiol organooxygen compound

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