DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:02:03 UTC
Update Date	2025-03-25 00:54:23 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02205943
Frequency	0.5
Structure
Chemical Formula	C₂₀H₂₇N₃O₉S
Molecular Mass	485.1468
SMILES	NC(CCC(=O)NC(CSC(C(=O)O)C(O)Cc1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChI Key	QXXXZUPXIYKCON-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	aromatic homomonocyclic compounds
Alternative Parents	acyl glycines alpha amino acid amides alpha amino acids benzene and substituted derivatives 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 thia fatty acids tricarboxylic acids and derivatives
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid glutamine or derivatives fatty amide tricarboxylic acid or derivatives 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 hydroxy acid carboxamide group n-acyl-amine n-acylglycine n-substituted-alpha-amino acid aromatic homomonocyclic compound secondary carboxylic acid amide thia fatty acid organic oxygen compound thioether cysteine or derivatives secondary alcohol hydrocarbon derivative benzenoid primary aliphatic amine alpha-oligopeptide organic nitrogen compound organooxygen compound

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