DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:54:46 UTC
Update Date	2025-03-25 00:51:47 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02189404
Frequency	0.5
Structure
Chemical Formula	C₂₈H₃₄FNO₆S
Molecular Mass	531.2091
SMILES	CC(C)c1c(CS(C)(=O)=O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O
InChI Key	ZTHGFSVBEHTPPY-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	hydroxy acids and derivatives
Subclass	medium-chain hydroxy acids and derivatives
Direct Parent	medium-chain hydroxy acids and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	aryl fluorides azacyclic compounds beta hydroxy acids and derivatives carbonyl compounds carboxylic acids fluorobenzenes halogenated fatty acids heteroaromatic compounds heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids medium-chain fatty acids monocarboxylic acids and derivatives organic oxides organofluorides organonitrogen compounds organopnictogen compounds secondary alcohols substituted pyrroles sulfones
Substituents	aryl fluoride fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound heterocyclic fatty acid fatty acid substituted pyrrole organosulfur compound carboxylic acid derivative organohalogen compound medium-chain hydroxy acid beta-hydroxy acid fluorobenzene organic oxide organonitrogen compound organopnictogen compound medium-chain fatty acid hydroxy fatty acid organoheterocyclic compound alcohol halogenated fatty acid azacycle organofluoride heteroaromatic compound aryl halide monocarboxylic acid or derivatives sulfonyl organic oxygen compound pyrrole secondary alcohol hydrocarbon derivative benzenoid organic nitrogen compound halobenzene organooxygen compound sulfone

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