DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:16:06 UTC
Update Date	2025-03-25 00:59:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02238065
Frequency	0.5
Structure
Chemical Formula	C₁₄H₁₂N₂O₁₀S
Molecular Mass	400.0213
SMILES	O=C(O)CC(NC(=O)c1cc(=O)c2cccc(OS(=O)(=O)O)c2[nH]1)C(=O)O
InChI Key	WJNAFWYYQXFBHH-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	aspartic acid and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	2-halopyridines 2-heteroaryl carboxamides alpha amino acids arylsulfates azacyclic compounds benzenoids carbonyl compounds carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives hydroquinolines hydroquinolones hydroxypyridines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds polyhalopyridines pyridinecarboxylic acids and derivatives quinoline carboxamides secondary carboxylic acid amides sulfuric acid monoesters vinylogous amides
Substituents	pyridine carboxylic acid or derivatives sulfuric acid monoester carbonyl group carboxylic acid polyhalopyridine 2-heteroaryl carboxamide organic oxide aromatic heteropolycyclic compound organonitrogen compound quinoline alpha-amino acid organopnictogen compound arylsulfate 2-halopyridine organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide organic sulfuric acid or derivatives azacycle n-acyl-alpha-amino acid heteroaromatic compound hydroxypyridine dihydroquinoline carboxamide group secondary carboxylic acid amide dihydroquinolone pyridine organic oxygen compound aspartic acid or derivatives dicarboxylic acid or derivatives sulfate-ester hydrocarbon derivative benzenoid organic nitrogen compound quinoline-2-carboxamide sulfuric acid ester organooxygen compound

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