DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:28:09 UTC
Update Date	2025-03-21 18:40:21 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00129783
Frequency	19.6
Structure
Chemical Formula	C₁₂H₂₀N₄O₈S
Molecular Mass	380.1002
SMILES	CC(O)C(NC(=O)C(CSN=O)NC(=O)CCC(N)C(=O)O)C(=O)O
InChI Key	NBBWJKUAXGLBAX-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	alpha amino acid amides alpha amino acids beta hydroxy acids and derivatives carbonyl compounds carboxylic acids cysteine and derivatives dicarboxylic acids and derivatives glutamine and derivatives hydrocarbon derivatives hydroxy fatty acids monoalkylamines n-acyl amines n-acyl-alpha amino acids nitrosothiols organic oxides organopnictogen compounds secondary alcohols secondary carboxylic acid amides short-chain hydroxy acids and derivatives sulfenyl compounds
Substituents	fatty acyl aliphatic acyclic compound carbonyl group carboxylic acid short-chain hydroxy acid glutamine or derivatives fatty amide fatty acid alpha-amino acid or derivatives organosulfur compound nitrosothiol beta-hydroxy acid organic oxide organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid organic s-nitroso compound n-acyl-alpha amino acid or derivatives alcohol organic nitroso compound sulfenyl compound alpha-amino acid amide n-acyl-alpha-amino acid hydroxy acid carboxamide group n-acyl-amine n-substituted-alpha-amino acid secondary carboxylic acid amide organic oxygen compound cysteine or derivatives secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine alpha-oligopeptide organic nitrogen compound organooxygen compound nitrosothiol-group

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