DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:22:17 UTC
Update Date	2025-03-25 01:01:53 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02252331
Frequency	0.5
Structure
Chemical Formula	C₁₀H₁₁NO₇S
Molecular Mass	289.0256
SMILES	Nc1ccc(O)cc1C(=O)CC(C(=O)O)S(=O)(=O)O
InChI Key	MWRHKWDYHNCMIL-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	1-hydroxy-2-unsubstituted benzenoids amino acids aryl alkyl ketones benzoyl derivatives butyrophenones carboxylic acids fatty acyls gamma-keto acids and derivatives hydrocarbon derivatives hydroxy fatty acids monocarboxylic acids and derivatives organic oxides organopnictogen compounds organosulfonic acids primary amines sulfonyls thia fatty acids vinylogous amides
Substituents	fatty acyl organosulfonic acid or derivatives monocyclic benzene moiety carboxylic acid aryl alkyl ketone amino acid or derivatives amino acid organosulfonic acid benzoyl 1-hydroxy-2-unsubstituted benzenoid organosulfur compound carboxylic acid derivative organic oxide organonitrogen compound organopnictogen compound hydroxy fatty acid vinylogous amide gamma-keto acid butyrophenone aromatic homomonocyclic compound monocarboxylic acid or derivatives thia fatty acid sulfonyl organic sulfonic acid or derivatives keto acid phenol hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine alkyl-phenylketone

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