| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-20 23:51:06 UTC |
|---|
| Update Date | 2025-03-21 18:02:56 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID00041151 |
|---|
| Frequency | 83.7 |
|---|
| Structure | |
|---|
| Chemical Formula | C13H16O9S |
|---|
| Molecular Mass | 348.0515 |
|---|
| SMILES | COS(=O)(=O)OCOc1cc(CC2CCC(=O)O2)cc(O)c1O |
|---|
| InChI Key | YDLNPUJDQAEWPQ-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | benzenoids |
|---|
| Class | phenol ethers |
|---|
| Subclass | phenol ethers |
|---|
| Direct Parent | phenol ethers |
|---|
| Geometric Descriptor | aromatic heteromonocyclic compounds |
|---|
| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsalkyl sulfatescarbonyl compoundscarboxylic acid estersgamma butyrolactoneshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesoxacyclic compoundsphenoxy compoundssulfuric acid diesterstetrahydrofurans |
|---|
| Substituents | phenol ethermonocyclic benzene moietycarbonyl grouparomatic heteromonocyclic compound1-hydroxy-2-unsubstituted benzenoidcarboxylic acid derivativelactoneorganic oxidesulfuric acid diesteralkyl sulfateorganoheterocyclic compoundorganic sulfuric acid or derivativestetrahydrofuran1-hydroxy-4-unsubstituted benzenoidgamma butyrolactoneoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundcarboxylic acid esterphenolhydrocarbon derivativephenoxy compoundsulfuric acid esterorganooxygen compound |
|---|
