| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-21 14:49:26 UTC |
|---|
| Update Date | 2025-03-25 00:49:52 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID02177226 |
|---|
| Frequency | 0.5 |
|---|
| Structure | |
|---|
| Chemical Formula | C13H16O7S |
|---|
| Molecular Mass | 316.0617 |
|---|
| SMILES | COS(=O)(=O)Oc1cc(CC2CC(C)C(=O)O2)ccc1O |
|---|
| InChI Key | VOCONUJPUIZFSF-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | organic acids and derivatives |
|---|
| Class | organic sulfuric acids and derivatives |
|---|
| Subclass | arylsulfates |
|---|
| Direct Parent | arylsulfates |
|---|
| Geometric Descriptor | aromatic heteromonocyclic compounds |
|---|
| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalkyl sulfatescarbonyl compoundscarboxylic acid estersgamma butyrolactoneshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesoxacyclic compoundsphenoxy compoundssulfuric acid diesterstetrahydrofurans |
|---|
| Substituents | monocyclic benzene moietycarbonyl grouparomatic heteromonocyclic compound1-hydroxy-2-unsubstituted benzenoidcarboxylic acid derivativelactoneorganic oxidesulfuric acid diesteralkyl sulfatearylsulfateorganoheterocyclic compoundtetrahydrofurangamma butyrolactoneoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundcarboxylic acid esterphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterorganooxygen compound |
|---|
