DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:14:47 UTC
Update Date	2025-03-21 18:33:47 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00097523
Frequency	28.3
Structure
Chemical Formula	C₉H₁₁NO₆S
Molecular Mass	261.0307
SMILES	Nc1ccc(C(O)CC(=O)OS(=O)(=O)O)cc1
InChI Key	AGYCWFKVBZWDRP-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	hydroxy acids and derivatives
Subclass	beta hydroxy acids and derivatives
Direct Parent	beta hydroxy acids and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	amino acids and derivatives aromatic alcohols benzene and substituted derivatives carbonyl compounds hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides organopnictogen compounds primary amines secondary alcohols sulfuric acid monoesters
Substituents	aromatic alcohol monocyclic benzene moiety sulfuric acid monoester carbonyl group amino acid or derivatives carboxylic acid derivative beta-hydroxy acid organic oxide organonitrogen compound organopnictogen compound alcohol organic sulfuric acid or derivatives aromatic homomonocyclic compound monocarboxylic acid or derivatives organic oxygen compound secondary alcohol hydrocarbon derivative benzenoid primary amine organic nitrogen compound sulfuric acid ester amine organooxygen compound

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