DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:58:38 UTC
Update Date	2025-03-21 18:05:47 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00058934
Frequency	53.5
Structure
Chemical Formula	C₁₉H₂₃N₇O₄S
Molecular Mass	445.1532
SMILES	CSCCC(NC(=O)c1ccc(NCC2=Nc3c([nH]c(N)nc3=O)NC2)cc1)C(=O)O
InChI Key	UJAVVDPTQCQFIM-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	methionine and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dialkylthioethers fatty acyls heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives ketimines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines propargyl-type 1,3-dipolar organic compounds pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides sulfenyl compounds thia fatty acids vinylogous amides
Substituents	monocyclic benzene moiety carboxylic acid benzoyl pteridine organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide pterin sulfenyl compound azacycle n-acyl-alpha-amino acid dialkylthioether heteroaromatic compound organic 1,3-dipolar compound secondary aliphatic/aromatic amine secondary carboxylic acid amide thioether methionine or derivatives hydrocarbon derivative primary amine amine fatty acyl ketimine carbonyl group amino acid imine pyrimidone organosulfur compound benzamide pyrimidine propargyl-type 1,3-dipolar organic compound organic oxide aromatic heteropolycyclic compound organopnictogen compound hippuric acid or derivatives benzoic acid or derivatives secondary amine carboxamide group monocarboxylic acid or derivatives thia fatty acid organic oxygen compound phenylalkylamine benzenoid organic nitrogen compound organooxygen compound

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