DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:22:26 UTC
Update Date	2025-03-21 18:37:34 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00116221
Frequency	22.6
Structure
Chemical Formula	C₂₀H₂₇N₇O₄S
Molecular Mass	461.1845
SMILES	CSCCC(NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3N2C)cc1)C(=O)O
InChI Key	SOXHDGQWRWZVBF-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 dialkylarylamines dialkylthioethers fatty acyls heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives imidolactams lactams monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides sulfenyl compounds thia fatty acids vinylogous amides
Substituents	monocyclic benzene moiety lactam carboxylic acid benzoyl 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 secondary aliphatic/aromatic amine secondary carboxylic acid amide thioether methionine or derivatives hydrocarbon derivative primary amine amine fatty acyl carbonyl group amino acid pyrimidone organosulfur compound benzamide pyrimidine organic oxide aromatic heteropolycyclic compound tertiary aliphatic/aromatic amine organopnictogen compound dialkylarylamine imidolactam tertiary amine 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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