| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-21 15:20:37 UTC |
|---|
| Update Date | 2025-03-25 01:01:19 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID02248510 |
|---|
| Frequency | 0.5 |
|---|
| Structure | |
|---|
| Chemical Formula | C12H11NO4 |
|---|
| Molecular Mass | 233.0688 |
|---|
| SMILES | N#Cc1cc(CC2CCC(=O)O2)cc(O)c1O |
|---|
| InChI Key | WTDLKMIQUIWUIQ-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | benzenoids |
|---|
| Class | benzene and substituted derivatives |
|---|
| Subclass | benzonitriles |
|---|
| Direct Parent | benzonitriles |
|---|
| Geometric Descriptor | aromatic heteromonocyclic compounds |
|---|
| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidscarbonyl compoundscarboxylic acid estersgamma butyrolactoneshydrocarbon derivativesmonocarboxylic acids and derivativesnitrilesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundstetrahydrofurans |
|---|
| Substituents | carbonyl groupnitrilearomatic heteromonocyclic compound1-hydroxy-2-unsubstituted benzenoidcarboxylic acid derivativelactoneorganic oxideorganonitrogen compoundorganopnictogen compoundcarbonitrileorganoheterocyclic compoundtetrahydrofuran1-hydroxy-4-unsubstituted benzenoidgamma butyrolactonebenzonitrileoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundcarboxylic acid esterphenolhydrocarbon derivativeorganic nitrogen compoundorganooxygen compound |
|---|
