DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:53:37 UTC
Update Date	2025-03-25 00:51:24 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02186782
Frequency	0.5
Structure
Chemical Formula	C₁₁H₁₅NO₆S
Molecular Mass	289.062
SMILES	Nc1ccccc1CC(CCC(=O)O)OS(=O)(=O)O
InChI Key	FMALXQQRDQDUHT-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	lipids and lipid-like molecules
Class	fatty acyls
Subclass	fatty acids and conjugates
Direct Parent	sulfated fatty acids
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	alkyl sulfates amino acids benzene and substituted derivatives carbocyclic fatty acids carbonyl compounds carboxylic acids hydrocarbon derivatives medium-chain fatty acids medium-chain hydroxy acids and derivatives monocarboxylic acids and derivatives organic oxides organopnictogen compounds primary amines sulfuric acid monoesters
Substituents	carbocyclic fatty acid monocyclic benzene moiety sulfuric acid monoester carbonyl group carboxylic acid amino acid or derivatives amino acid carboxylic acid derivative medium-chain hydroxy acid organic oxide alkyl sulfate organonitrogen compound organopnictogen compound medium-chain fatty acid organic sulfuric acid or derivatives aromatic homomonocyclic compound monocarboxylic acid or derivatives organic oxygen compound sulfated fatty acid sulfate-ester hydrocarbon derivative benzenoid primary amine organic nitrogen compound sulfuric acid ester amine organooxygen compound

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