DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:02:03 UTC
Update Date	2025-03-25 00:54:23 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02205936
Frequency	0.5
Structure
Chemical Formula	C₁₈H₃₁N₅O₉S
Molecular Mass	493.1842
SMILES	NC(CCC(=O)NC(CCCNC(=O)C(CS)NC(=O)CCC(N)C(=O)O)C(=O)O)C(=O)O
InChI Key	NBSWUIUHTIRNEY-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 carbonyl compounds carboxylic acids cysteine 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 carboxamide group n-acyl-amine n-substituted-alpha-amino acid alpha-dipeptide secondary carboxylic acid amide organic oxygen compound cysteine or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound alkylthiol organooxygen compound

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