DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:45:30 UTC
Update Date	2025-03-21 18:00:31 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00027846
Frequency	135.8
Structure
Chemical Formula	C₁₀H₁₁NO₆S
Molecular Mass	273.0307
SMILES	Nc1ccccc1C(=O)CCC(=O)OS(=O)(=O)O
InChI Key	PZIOLBYQODVICS-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbonyl compounds
Direct Parent	alkyl-phenylketones
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	amino acids and derivatives aryl alkyl ketones benzoyl derivatives butyrophenones gamma-keto acids and derivatives hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides organopnictogen compounds primary amines sulfuric acid monoesters vinylogous amides
Substituents	monocyclic benzene moiety sulfuric acid monoester aryl alkyl ketone amino acid or derivatives benzoyl carboxylic acid derivative organic oxide organonitrogen compound organopnictogen compound vinylogous amide organic sulfuric acid or derivatives gamma-keto acid butyrophenone aromatic homomonocyclic compound monocarboxylic acid or derivatives keto acid hydrocarbon derivative benzenoid primary amine organic nitrogen compound sulfuric acid ester amine alkyl-phenylketone

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