| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-20 23:36:48 UTC |
|---|
| Update Date | 2025-03-21 17:57:27 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID00007995 |
|---|
| Frequency | 619.6 |
|---|
| Structure | |
|---|
| Chemical Formula | C12H14O7S |
|---|
| Molecular Mass | 302.046 |
|---|
| SMILES | O=C1CCC(Cc2cccc(OCOS(=O)(=O)O)c2)O1 |
|---|
| InChI Key | CZXKVLQGYBFEIR-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 | alkyl sulfatescarbonyl compoundscarboxylic acid estersgamma butyrolactoneshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesoxacyclic compoundsphenoxy compoundssulfuric acid monoesterstetrahydrofurans |
|---|
| Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl grouporganic sulfuric acid or derivativesaromatic heteromonocyclic compoundtetrahydrofurancarboxylic acid derivativegamma butyrolactonelactoneoxacycleorganic oxidemonocarboxylic acid or derivativesorganic oxygen compoundcarboxylic acid esteralkyl sulfatesulfate-esterhydrocarbon derivativephenoxy compoundsulfuric acid esterorganoheterocyclic compoundorganooxygen compound |
|---|
