DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:02:03 UTC
Update Date	2025-03-25 00:54:22 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02205927
Frequency	0.5
Structure
Chemical Formula	C₁₆H₂₁N₃O₁₀S₂
Molecular Mass	479.0668
SMILES	NC(CCC(=O)NC(CSCC(=O)Nc1ccccc1OS(=O)(=O)O)C(=O)O)C(=O)O
InChI Key	SYSSUPJVKUHNFX-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	dipeptides
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	alpha amino acids anilides carbonyl compounds carboxylic acids cysteine and derivatives dialkylthioethers dicarboxylic acids and derivatives glutamine and derivatives hydrocarbon derivatives monoalkylamines n-acyl amines n-acyl-alpha amino acids n-arylamides organic oxides organopnictogen compounds phenoxy compounds phenylsulfates secondary carboxylic acid amides sulfenyl compounds sulfuric acid monoesters
Substituents	fatty acyl monocyclic benzene moiety sulfuric acid monoester carbonyl group carboxylic acid glutamine or derivatives fatty amide n-arylamide alpha-amino acid or derivatives organosulfur compound phenylsulfate organic oxide organonitrogen compound alpha-amino acid organopnictogen compound arylsulfate n-acyl-alpha amino acid or derivatives organic sulfuric acid or derivatives sulfenyl compound n-acyl-alpha-amino acid dialkylthioether carboxamide group n-acyl-amine aromatic homomonocyclic compound alpha-dipeptide anilide secondary carboxylic acid amide organic oxygen compound thioether cysteine or derivatives dicarboxylic acid or derivatives sulfate-ester hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound sulfuric acid ester organooxygen compound

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