DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:21:05 UTC
Update Date	2025-03-21 18:36:54 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00112974
Frequency	23.5
Structure
Chemical Formula	C₁₃H₂₁N₅O₈S
Molecular Mass	407.1111
SMILES	NC(CCC(=O)NC(=O)C(CSN=O)NC(=O)CCC(N)C(=O)O)C(=O)O
InChI Key	VSUNXMTUVZKKRO-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	alpha amino acid amides alpha amino acids carbonyl compounds carboxylic acids cysteine and derivatives dicarboximides dicarboxylic acids and derivatives fatty acids and conjugates glutamine and derivatives hydrocarbon derivatives monoalkylamines n-acyl amines n-acyl-alpha amino acids n-unsubstituted carboxylic acid imides nitrosothiols organic oxides organopnictogen compounds secondary carboxylic acid amides sulfenyl compounds
Substituents	fatty acyl aliphatic acyclic compound carbonyl group carboxylic acid glutamine or derivatives fatty amide fatty acid alpha-amino acid or derivatives organosulfur compound nitrosothiol carboxylic acid imide, n-unsubstituted organic oxide organonitrogen compound alpha-amino acid organopnictogen compound dicarboximide organic s-nitroso compound n-acyl-alpha amino acid or derivatives organic nitroso compound sulfenyl compound alpha-amino acid amide n-acyl-alpha-amino acid carboxamide group n-acyl-amine n-substituted-alpha-amino acid carboxylic acid imide alpha-dipeptide secondary carboxylic acid amide organic oxygen compound cysteine or derivatives dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound nitrosothiol-group

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