DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:16:17 UTC
Update Date	2025-03-25 00:59:39 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02238491
Frequency	0.5
Structure
Chemical Formula	C₁₆H₁₇NO₁₂S
Molecular Mass	447.0471
SMILES	O=C(O)c1cc(=O)c2cccc(OC3OC(COS(=O)(=O)O)C(O)C(O)C3O)c2[nH]1
InChI Key	YIWMPLCYIJMAMU-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	2-halopyridines acetals alkyl sulfates azacyclic compounds carboxylic acids heteroaromatic compounds hydrocarbon derivatives hydroquinolines hydroquinolones hydroxypyridines monocarboxylic acids and derivatives monosaccharides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes phenol ethers polyhalopyridines pyridine-2-carboxylic acids secondary alcohols sulfuric acid monoesters vinylogous amides
Substituents	pyridine carboxylic acid or derivatives phenol ether sulfuric acid monoester carboxylic acid polyhalopyridine monosaccharide carboxylic acid derivative saccharide organic oxide pyridine-2-carboxylic acid acetal aromatic heteropolycyclic compound alkyl sulfate organonitrogen compound organopnictogen compound 2-halopyridine oxane alcohol vinylogous amide organic sulfuric acid or derivatives azacycle heteroaromatic compound hydroxypyridine dihydroquinoline oxacycle monocarboxylic acid or derivatives dihydroquinolone pyridine organic oxygen compound pyridine carboxylic acid secondary alcohol quinoline-2-carboxylic acid sulfate-ester hydrocarbon derivative benzenoid organic nitrogen compound sulfuric acid ester organooxygen compound

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