DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:29:21 UTC
Update Date	2025-03-21 18:41:08 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00132617
Frequency	19.0
Structure
Chemical Formula	C₁₀H₁₃NO₅S
Molecular Mass	259.0514
SMILES	Nc1ccccc1CCCC(=O)OS(=O)(=O)O
InChI Key	ITSWVIPXLIEYNP-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzene and substituted derivatives
Direct Parent	benzene and substituted derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	amino acids and derivatives carbonyl compounds hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides organopnictogen compounds primary amines sulfuric acid monoesters
Substituents	monocyclic benzene moiety sulfuric acid monoester carbonyl group organic sulfuric acid or derivatives amino acid or derivatives carboxylic acid derivative aromatic homomonocyclic compound organic oxide monocarboxylic acid or derivatives organic oxygen compound organonitrogen compound organopnictogen compound hydrocarbon derivative primary amine organic nitrogen compound sulfuric acid ester amine organooxygen compound

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