DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:45:49 UTC
Update Date	2025-03-21 18:00:38 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00028555
Frequency	131.7
Structure
Chemical Formula	C₁₃H₁₉N₃O₄PS+
Molecular Mass	344.0828
SMILES	Cc1ccc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1
InChI Key	CVTUETAWEFKWOK-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	pyridines and derivatives
Subclass	halopyridines
Direct Parent	polyhalopyridines
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	2-halopyridines 4,5-disubstituted thiazoles azacyclic compounds heteroaromatic compounds hydrocarbon derivatives hydroxypyridines imidolactams methylpyridines monoalkyl phosphates organic cations organic oxides organooxygen compounds organopnictogen compounds primary amines
Substituents	aromatic heteromonocyclic compound polyhalopyridine organic oxide organonitrogen compound organopnictogen compound 2-halopyridine organic cation imidolactam azole azacycle heteroaromatic compound hydroxypyridine methylpyridine 4,5-disubstituted 1,3-thiazole organic oxygen compound phosphoric acid ester monoalkyl phosphate hydrocarbon derivative primary amine organic nitrogen compound thiazole organic phosphoric acid derivative amine alkyl phosphate organooxygen compound

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