DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:22:21 UTC
Update Date	2025-03-25 01:01:55 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02252487
Frequency	0.5
Structure
Chemical Formula	C₁₅H₂₃N₃O₈S
Molecular Mass	405.1206
SMILES	NC(CCC(=O)NC(CSCC1CCC(=O)O1)C(=O)NCC(=O)O)C(=O)O
InChI Key	BAHGLOOWKUEWJJ-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	acyl glycines alpha amino acid amides alpha amino acids carbonyl compounds carboxylic acid esters carboxylic acids cysteine and derivatives dialkylthioethers gamma butyrolactones glutamine and derivatives hydrocarbon derivatives monoalkylamines n-acyl amines organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds secondary carboxylic acid amides sulfenyl compounds tetrahydrofurans tricarboxylic acids and derivatives
Substituents	fatty acyl carbonyl group carboxylic acid glutamine or derivatives fatty amide tricarboxylic acid or derivatives alpha-amino acid or derivatives organosulfur compound lactone organic oxide aliphatic heteromonocyclic compound organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound n-acyl-alpha amino acid or derivatives sulfenyl compound alpha-amino acid amide n-acyl-alpha-amino acid tetrahydrofuran dialkylthioether carboxamide group n-acyl-amine n-acylglycine n-substituted-alpha-amino acid gamma butyrolactone oxacycle secondary carboxylic acid amide organic oxygen compound thioether cysteine or derivatives carboxylic acid ester hydrocarbon derivative primary aliphatic amine alpha-oligopeptide organic nitrogen compound organooxygen compound

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