| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-20 23:59:12 UTC |
|---|
| Update Date | 2025-03-21 18:05:58 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID00060271 |
|---|
| Frequency | 52.0 |
|---|
| Structure | |
|---|
| Chemical Formula | C19H19ClN2O |
|---|
| Molecular Mass | 326.1186 |
|---|
| SMILES | CN(C)CCC1(c2ccc(Cl)cc2)OCc2cc(C#N)ccc21 |
|---|
| InChI Key | PLSBKNYKYVFKPW-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | organoheterocyclic compounds |
|---|
| Class | isocoumarans |
|---|
| Subclass | isocoumarans |
|---|
| Direct Parent | isocoumarans |
|---|
| Geometric Descriptor | aromatic heteropolycyclic compounds |
|---|
| Alternative Parents | aryl chlorideschlorobenzenesdialkyl ethershydrocarbon derivativesnitrilesorganochloridesorganopnictogen compoundsoxacyclic compoundstrialkylamines |
|---|
| Substituents | monocyclic benzene moietyethernitrileorganochlorideorganohalogen compounddialkyl etherisocoumaranaromatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compoundcarbonitriletertiary aminearyl chloridechlorobenzenetertiary aliphatic aminearyl halideoxacycleorganic oxygen compoundhydrocarbon derivativebenzenoidorganic nitrogen compoundhalobenzeneamineorganooxygen compound |
|---|
