DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:49:30 UTC
Update Date	2025-03-25 00:49:54 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02177393
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₈N₅O₂S+
Molecular Mass	308.1176
SMILES	COCCc1sc[n+](Cc2cnc(C)nc2N)c1C(N)=O
InChI Key	GYMZOROOVYHRKN-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	2-heteroaryl carboxamides 4,5-disubstituted thiazoles amino acids and derivatives azacyclic compounds carboxylic acids and derivatives dialkyl ethers heteroaromatic compounds hydrocarbon derivatives imidolactams organic cations organic oxides organopnictogen compounds primary amines primary carboxylic acid amides thiazolecarboxamides
Substituents	primary carboxylic acid amide ether aromatic heteromonocyclic compound amino acid or derivatives carboxylic acid derivative thiazolecarboxylic acid or derivatives 2-heteroaryl carboxamide dialkyl ether organic oxide thiamine organonitrogen compound organopnictogen compound organic cation imidolactam azole azacycle heteroaromatic compound carboxamide group 4,5-disubstituted 1,3-thiazole organic oxygen compound hydrocarbon derivative primary amine organic nitrogen compound thiazolecarboxamide thiazole amine organooxygen compound

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