DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:07:25 UTC
Update Date	2025-03-21 18:29:53 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00080027
Frequency	36.4
Structure
Chemical Formula	C₂₆H₃₁FN₂O₄
Molecular Mass	454.2268
SMILES	CC(C)c1c(N)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O
InChI Key	NIPOQFQSBGGPAQ-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	amino acids 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 organopnictogen compounds primary amines secondary alcohols substituted pyrroles
Substituents	aryl fluoride fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound amino acid or derivatives amino acid heterocyclic fatty acid fatty acid substituted pyrrole 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 organic oxygen compound pyrrole secondary alcohol hydrocarbon derivative benzenoid primary amine organic nitrogen compound halobenzene amine organooxygen compound

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