| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-21 15:07:52 UTC |
|---|
| Update Date | 2025-03-25 00:56:36 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID02219563 |
|---|
| Frequency | 0.5 |
|---|
| Structure | |
|---|
| Chemical Formula | C20H22N2O2 |
|---|
| Molecular Mass | 322.1681 |
|---|
| SMILES | COc1ccc(C2(CCCCN)OCc3cc(C#N)ccc32)cc1 |
|---|
| InChI Key | WCRUTFHVPVUTSX-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | organoheterocyclic compounds |
|---|
| Class | isocoumarans |
|---|
| Subclass | isocoumarans |
|---|
| Direct Parent | isocoumarans |
|---|
| Geometric Descriptor | aromatic heteropolycyclic compounds |
|---|
| Alternative Parents | alkyl aryl ethersanisolesdialkyl ethershydrocarbon derivativesmethoxybenzenesmonoalkylaminesnitrilesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsphenoxy compounds |
|---|
| Substituents | phenol ethermonocyclic benzene moietyethernitrilealkyl aryl ethermethoxybenzenedialkyl etheroxacycleisocoumaranorganic oxygen compoundaromatic heteropolycyclic compoundanisoleorganonitrogen compoundorganopnictogen compoundhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundphenoxy compoundcarbonitrileorganooxygen compound |
|---|
