DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:01:56 UTC
Update Date	2025-03-21 18:07:03 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00066760
Frequency	45.7
Structure
Chemical Formula	C₁₄H₁₇N₂O₃S+
Molecular Mass	293.0954
SMILES	Cc1ncc(C[n+]2csc(CCO)c2C)c(C=O)c1O
InChI Key	XEPIIVKKQSTQSJ-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	pyridines and derivatives
Subclass	pyridinecarboxylic acids and derivatives
Direct Parent	pyridinecarboxylic acids and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	2-halopyridines 4,5-disubstituted thiazoles alcohols and polyols aryl-aldehydes azacyclic compounds heteroaromatic compounds hydrocarbon derivatives hydroxypyridines methylpyridines organic cations organic oxides organonitrogen compounds organopnictogen compounds polyhalopyridines pyridine carboxaldehydes vinylogous acids
Substituents	pyridine carboxylic acid or derivatives aromatic heteromonocyclic compound polyhalopyridine organic oxide aryl-aldehyde organonitrogen compound organopnictogen compound 2-halopyridine organic cation azole alcohol azacycle heteroaromatic compound hydroxypyridine aldehyde methylpyridine 4-pyridine carboxaldehyde 4,5-disubstituted 1,3-thiazole vinylogous acid organic oxygen compound hydrocarbon derivative organic nitrogen compound thiazole organooxygen compound

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