DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:47:10 UTC
Update Date	2025-03-21 18:01:14 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00031729
Frequency	115.8
Structure
Chemical Formula	C₁₇H₂₇N₃O₁₁S
Molecular Mass	481.1366
SMILES	NC(CCC(=O)NC(CSC(C(=O)O)C(O)CCCC(=O)O)C(=O)NCC(=O)O)C(=O)O
InChI Key	OYDQKQSAMGIJNX-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	acyl glycines alpha amino acid amides alpha amino acids beta hydroxy acids and derivatives carbonyl compounds carboxylic acids cysteine and derivatives dialkylthioethers glutamine and derivatives hydrocarbon derivatives hydroxy fatty acids monoalkylamines n-acyl amines organic oxides organonitrogen compounds organopnictogen compounds secondary alcohols secondary carboxylic acid amides sulfenyl compounds tetracarboxylic acids and derivatives thia fatty acids
Substituents	fatty acyl aliphatic acyclic compound carbonyl group carboxylic acid glutamine or derivatives fatty amide 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 sulfenyl compound alpha-amino acid amide n-acyl-alpha-amino acid dialkylthioether tetracarboxylic acid or derivatives hydroxy acid 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 hydrocarbon derivative primary aliphatic amine alpha-oligopeptide organic nitrogen compound organooxygen compound

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