DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:16:06 UTC
Update Date	2025-03-21 18:34:25 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00100725
Frequency	27.2
Structure
Chemical Formula	C₈H₆N₄O₄S
Molecular Mass	254.011
SMILES	Nc1nc(=O)c2c([nH]1)SCC(C(=O)C(=O)O)=N2
InChI Key	YCUZJCDXPFMFJV-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organosulfur compounds
Class	thioethers
Subclass	aryl thioethers
Direct Parent	aryl thioethers
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1,4-thiazines alkylarylthioethers alpha-keto acids and derivatives amino acids azacyclic compounds carboxylic acids fatty acyls heteroaromatic compounds hydrocarbon derivatives ketimines ketones monocarboxylic acids and derivatives organic oxides organopnictogen compounds primary amines propargyl-type 1,3-dipolar organic compounds pyrimidones thia fatty acids vinylogous amides vinylogous thioesters
Substituents	fatty acyl ketimine carbonyl group carboxylic acid amino acid or derivatives amino acid imine pyrimidone alkylarylthioether carboxylic acid derivative aryl thioether pyrimidine propargyl-type 1,3-dipolar organic compound ketone organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-keto acid organopnictogen compound organoheterocyclic compound vinylogous amide vinylogous thioester para-thiazine azacycle heteroaromatic compound organic 1,3-dipolar compound monocarboxylic acid or derivatives thia fatty acid organic oxygen compound keto acid hydrocarbon derivative primary amine organic nitrogen compound amine organooxygen compound

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