DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:04:52 UTC
Update Date	2025-03-21 18:28:45 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00073847
Frequency	40.3
Structure
Chemical Formula	C₁₆H₂₃N₇O₅S
Molecular Mass	425.1481
SMILES	CC(=O)NC1C(CSCCC(N)C(=O)O)OC(n2cnc3c(N)ncnc32)C1O
InChI Key	GKIVCXLDJRTJAW-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	alpha amino acids
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	acetamides amino acids azacyclic compounds carbonyl compounds carboxylic acids dialkylthioethers fatty acyls heteroaromatic compounds hydrocarbon derivatives hydroxy fatty acids imidazoles imidolactams monoalkylamines monocarboxylic acids and derivatives monosaccharides n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary carboxylic acid amides sulfenyl compounds tetrahydrofurans thia fatty acids
Substituents	fatty acyl carbonyl group carboxylic acid amino acid monosaccharide imidazopyrimidine organosulfur compound pyrimidine saccharide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid imidolactam organoheterocyclic compound acetamide azole n-substituted imidazole alcohol sulfenyl compound azacycle tetrahydrofuran dialkylthioether heteroaromatic compound carboxamide group oxacycle secondary carboxylic acid amide monocarboxylic acid or derivatives thia fatty acid organic oxygen compound thioether secondary alcohol hydrocarbon derivative primary aliphatic amine primary amine purine organic nitrogen compound amine organooxygen compound

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