DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:04:21 UTC
Update Date	2025-03-21 18:28:33 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00072572
Frequency	41.2
Structure
Chemical Formula	C₂₈H₃₂FNO₆
Molecular Mass	497.2214
SMILES	COC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CCC(O)CC(O)CC(=O)O)c1C(C)C
InChI Key	BSYRXVJNTABSBD-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 dicarboxylic acids and derivatives fluorobenzenes halogenated fatty acids heteroaromatic compounds heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids medium-chain fatty acids methyl esters organic oxides organofluorides organonitrogen compounds organopnictogen compounds pyrrole carboxylic acids and derivatives secondary alcohols substituted pyrroles vinylogous amides
Substituents	aryl fluoride fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound pyrrole-3-carboxylic acid or derivatives heterocyclic fatty acid fatty acid substituted pyrrole carboxylic acid derivative organohalogen compound medium-chain hydroxy acid beta-hydroxy acid fluorobenzene organic oxide methyl ester organonitrogen compound organopnictogen compound medium-chain fatty acid hydroxy fatty acid organoheterocyclic compound alcohol halogenated fatty acid vinylogous amide azacycle organofluoride heteroaromatic compound aryl halide organic oxygen compound carboxylic acid ester pyrrole secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative benzenoid organic nitrogen compound halobenzene organooxygen compound

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