DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:06:24 UTC
Update Date	2025-03-21 18:29:28 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00077551
Frequency	37.8
Structure
Chemical Formula	C₁₂H₂₁N₃O₇S
Molecular Mass	351.11
SMILES	CC(O)C(NC(=O)C(CS)NC(=O)CCC(N)C(=O)O)C(=O)O
InChI Key	HBNGCULWOSEQSN-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 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 organic oxides organonitrogen compounds organopnictogen compounds organosulfur compounds secondary alcohols secondary carboxylic acid amides short-chain hydroxy acids and derivatives
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 beta-hydroxy acid organic oxide organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid n-acyl-alpha amino acid or derivatives alcohol 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 alkylthiol organooxygen compound

Showing information for DMID00077551