DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:48:01 UTC
Update Date	2025-03-25 00:49:24 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02173926
Frequency	0.5
Structure
Chemical Formula	C₂₅H₄₁N₃O₈S
Molecular Mass	543.2614
SMILES	CCCCCC=CCC=CC=CC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(O)CO
InChI Key	PTSGDVQIDROKAZ-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	1,2-diols acyl glycines alpha amino acid amides alpha amino acids carbonyl compounds carboxylic acids cysteine and derivatives dialkylthioethers dicarboxylic acids and derivatives glutamine and derivatives hydrocarbon derivatives hydroxy fatty acids monoalkylamines n-acyl amines organic oxides organonitrogen compounds organopnictogen compounds primary alcohols secondary alcohols secondary carboxylic acid amides short-chain hydroxy acids and derivatives sulfenyl compounds thia fatty acids
Substituents	fatty acyl aliphatic acyclic compound carbonyl group carboxylic acid short-chain hydroxy acid glutamine or derivatives fatty amide alpha-amino acid or derivatives organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid primary alcohol 1,2-diol n-acyl-alpha amino acid or derivatives alcohol sulfenyl compound alpha-amino acid amide n-acyl-alpha-amino acid dialkylthioether carboxamide group n-acyl-amine n-acylglycine n-substituted-alpha-amino acid secondary carboxylic acid amide thia fatty acid organic oxygen compound thioether cysteine or derivatives secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine alpha-oligopeptide organic nitrogen compound organooxygen compound

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