DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:50:20 UTC
Update Date	2025-03-25 00:50:10 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02179265
Frequency	0.5
Structure
Chemical Formula	C₁₇H₂₄N₅O₃S₂+
Molecular Mass	410.1315
SMILES	CSCCC(NC(=O)Cc1sc[n+](Cc2cnc(C)nc2N)c1C)C(=O)O
InChI Key	BKEFEMPTEQCIHQ-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	diazines
Subclass	pyrimidines and pyrimidine derivatives
Direct Parent	thiamines
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	4,5-disubstituted thiazoles alpha amino acids amino acids azacyclic compounds carbonyl compounds carboxylic acids dialkylthioethers fatty acyls heteroaromatic compounds hydrocarbon derivatives imidolactams methionine and derivatives monocarboxylic acids and derivatives n-acyl-alpha amino acids organic cations organic oxides organopnictogen compounds primary amines secondary carboxylic acid amides sulfenyl compounds thia fatty acids
Substituents	fatty acyl carbonyl group carboxylic acid aromatic heteromonocyclic compound amino acid or derivatives amino acid alpha-amino acid or derivatives organosulfur compound carboxylic acid derivative organic oxide thiamine organonitrogen compound alpha-amino acid organopnictogen compound organic cation imidolactam azole n-acyl-alpha amino acid or derivatives sulfenyl compound azacycle n-acyl-alpha-amino acid dialkylthioether heteroaromatic compound carboxamide group 4,5-disubstituted 1,3-thiazole secondary carboxylic acid amide monocarboxylic acid or derivatives thia fatty acid organic oxygen compound thioether methionine or derivatives hydrocarbon derivative primary amine organic nitrogen compound thiazole amine organooxygen compound

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