DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:08:30 UTC
Update Date	2025-03-25 00:56:49 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02221008
Frequency	0.5
Structure
Chemical Formula	C₁₆H₁₂N₂O₅S
Molecular Mass	344.0467
SMILES	O=C(O)c1cnc2cccc(S(=O)(=O)O)c2c1Nc1ccccc1
InChI Key	GWVMFGZTXAEGOL-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	quinolines and derivatives
Subclass	quinoline carboxylic acids
Direct Parent	quinoline carboxylic acids
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-carboxy-2-haloaromatic compounds 1-sulfo,2-unsubstituted aromatic compounds 2-halopyridines amino acids arylsulfonic acids and derivatives azacyclic compounds benzene and substituted derivatives heteroaromatic compounds hydrocarbon derivatives hydroxypyridines monocarboxylic acids and derivatives organic oxides organooxygen compounds organopnictogen compounds organosulfonic acids polyhalopyridines pyridine-3-carboxylic acids secondary amines sulfonyls vinylogous amides
Substituents	pyridine carboxylic acid or derivatives organosulfonic acid or derivatives monocyclic benzene moiety carboxylic acid amino acid or derivatives amino acid pyridine-3-carboxylic acid polyhalopyridine organosulfonic acid organosulfur compound carboxylic acid derivative quinoline-3-carboxylic acid organic oxide aromatic heteropolycyclic compound organonitrogen compound organopnictogen compound 1-carboxy-2-haloaromatic compound 2-halopyridine vinylogous amide 1-sulfo,2-unsubstituted aromatic compound azacycle heteroaromatic compound hydroxypyridine secondary amine monocarboxylic acid or derivatives sulfonyl pyridine organic oxygen compound arylsulfonic acid or derivatives organic sulfonic acid or derivatives pyridine carboxylic acid hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound amine

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