| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-20 23:53:48 UTC |
|---|
| Update Date | 2025-03-21 18:03:59 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID00047673 |
|---|
| Frequency | 69.8 |
|---|
| Structure | |
|---|
| Chemical Formula | C17H20O13S |
|---|
| Molecular Mass | 464.0625 |
|---|
| SMILES | O=C1CCC(Cc2cc(O)cc(OS(=O)(=O)OC3OC(C(=O)O)C(O)C(O)C3O)c2)O1 |
|---|
| InChI Key | BPUZFAZAFVPLIY-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | organic oxygen compounds |
|---|
| Class | organooxygen compounds |
|---|
| Subclass | carbohydrates and carbohydrate conjugates |
|---|
| Direct Parent | glucuronic acid derivatives |
|---|
| Geometric Descriptor | aromatic heteromonocyclic compounds |
|---|
| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsalkyl sulfatesarylsulfatesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesgamma butyrolactoneshydrocarbon derivativesmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenoxy compoundspyran carboxylic acidssecondary alcoholssulfuric acid diesterstetrahydrofurans |
|---|
| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidglucuronic acid or derivativesaromatic heteromonocyclic compound1-hydroxy-2-unsubstituted benzenoidmonosaccharidecarboxylic acid derivativepyran carboxylic acidlactonebeta-hydroxy acidorganic oxidesulfuric acid diesteralkyl sulfatearylsulfateoxaneorganoheterocyclic compoundalcoholpyran carboxylic acid or derivativesorganic sulfuric acid or derivativestetrahydrofuranhydroxy acid1-hydroxy-4-unsubstituted benzenoidgamma butyrolactoneoxacyclepyrancarboxylic acid estersecondary alcoholdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid ester |
|---|
