DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:58:46 UTC
Update Date	2025-03-25 00:53:11 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02198400
Frequency	0.5
Structure
Chemical Formula	C₁₉H₂₂N₅O₂S+
Molecular Mass	384.1489
SMILES	Cc1ncc(C[n+]2csc(CCOC(=O)c3ccc(N)cc3)c2C)c(N)n1
InChI Key	IWCYONUXQBBBTH-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 amino acids and derivatives azacyclic compounds benzoic acid esters benzoyl derivatives carboxylic acid esters heteroaromatic compounds hydrocarbon derivatives imidolactams monocarboxylic acids and derivatives organic cations organic oxides organooxygen compounds organopnictogen compounds primary amines
Substituents	monocyclic benzene moiety aromatic heteromonocyclic compound amino acid or derivatives benzoyl benzoate ester carboxylic acid derivative organic oxide thiamine organonitrogen compound organopnictogen compound organic cation imidolactam azole azacycle heteroaromatic compound benzoic acid or derivatives 4,5-disubstituted 1,3-thiazole monocarboxylic acid or derivatives organic oxygen compound carboxylic acid ester hydrocarbon derivative benzenoid primary amine organic nitrogen compound thiazole amine organooxygen compound

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