| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-21 15:07:17 UTC |
|---|
| Update Date | 2025-03-25 00:56:24 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID02218179 |
|---|
| Frequency | 0.5 |
|---|
| Structure | |
|---|
| Chemical Formula | C18H19NO9 |
|---|
| Molecular Mass | 393.106 |
|---|
| SMILES | N#Cc1ccc(CC2CCC(=O)O2)cc1OC1OC(C(=O)O)C(O)C(O)C1O |
|---|
| InChI Key | UZUIBTLCIYNVQU-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | organic oxygen compounds |
|---|
| Class | organooxygen compounds |
|---|
| Subclass | carbohydrates and carbohydrate conjugates |
|---|
| Direct Parent | o-glucuronides |
|---|
| Geometric Descriptor | aromatic heteromonocyclic compounds |
|---|
| Alternative Parents | acetalsbenzonitrilesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesgamma butyrolactonesglucuronic acid derivativeshydrocarbon derivativesmonosaccharidesnitrilesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanesphenol ethersphenoxy compoundspyran carboxylic acidssecondary alcoholstetrahydrofurans |
|---|
| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupnitrilecarboxylic acidaromatic heteromonocyclic compoundo-glucuronidemonosaccharidecarboxylic acid derivativepyran carboxylic acidlactone1-o-glucuronidebeta-hydroxy acidorganic oxideacetalorganonitrogen compoundorganopnictogen compoundoxanecarbonitrileorganoheterocyclic compoundalcoholpyran carboxylic acid or derivativestetrahydrofuranhydroxy acidgamma butyrolactonebenzonitrileoxacyclepyrancarboxylic acid estersecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compound |
|---|
