DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:03:07 UTC
Update Date	2025-03-25 00:54:45 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02208393
Frequency	0.5
Structure
Chemical Formula	C₂₈H₃₃FN₂O₇S
Molecular Mass	560.1993
SMILES	CC(C)c1c(C(=O)NS(C)(=O)=O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O
InChI Key	OYEOOVOCQQQNGP-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	aminosulfonyl compounds 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 organosulfonic acids and derivatives pyrrole carboxamides secondary alcohols substituted pyrroles vinylogous amides
Substituents	aryl fluoride fatty acyl organosulfonic acid or derivatives monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound pyrrole-3-carboxylic acid or derivatives 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 pyrrole-3-carboxamide organopnictogen compound medium-chain fatty acid hydroxy fatty acid organoheterocyclic compound alcohol halogenated fatty acid vinylogous amide azacycle aminosulfonyl compound organofluoride heteroaromatic compound aryl halide monocarboxylic acid or derivatives sulfonyl organic oxygen compound organic sulfonic acid or derivatives pyrrole secondary alcohol hydrocarbon derivative benzenoid organic nitrogen compound halobenzene organooxygen compound

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