| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-20 23:49:40 UTC |
|---|
| Update Date | 2025-03-21 18:02:23 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID00037762 |
|---|
| Frequency | 93.1 |
|---|
| Structure | |
|---|
| Chemical Formula | C12H16O8S |
|---|
| Molecular Mass | 320.0566 |
|---|
| SMILES | O=C(CCC(O)Cc1ccc(O)c(O)c1)OCS(=O)(=O)O |
|---|
| InChI Key | XTGFOCNPJMZSKO-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | lipids and lipid-like molecules |
|---|
| Class | fatty acyls |
|---|
| Subclass | fatty acid esters |
|---|
| Direct Parent | fatty acid esters |
|---|
| Geometric Descriptor | aromatic homomonocyclic compounds |
|---|
| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsbenzene and substituted derivativescarbonyl compoundscarboxylic acid estershydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganosulfonic acidssecondary alcoholssulfonyls |
|---|
| Substituents | alcoholorganosulfonic acid or derivativesmonocyclic benzene moietycarbonyl grouporganosulfonic acid1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoidorganosulfur compoundcarboxylic acid derivativearomatic homomonocyclic compoundfatty acid esterorganic oxidemonocarboxylic acid or derivativessulfonylorganic oxygen compoundorganic sulfonic acid or derivativescarboxylic acid estersecondary alcoholphenolhydrocarbon derivativebenzenoidorganooxygen compound |
|---|
