| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-20 23:47:27 UTC |
|---|
| Update Date | 2025-03-21 18:01:21 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID00032403 |
|---|
| Frequency | 112.7 |
|---|
| Structure | |
|---|
| Chemical Formula | C9H10O6S |
|---|
| Molecular Mass | 246.0198 |
|---|
| SMILES | COc1cc(C(C)=O)ccc1OS(=O)(=O)O |
|---|
| InChI Key | JSQUPXIPWFYAAS-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | organic oxygen compounds |
|---|
| Class | organooxygen compounds |
|---|
| Subclass | carbonyl compounds |
|---|
| Direct Parent | alkyl-phenylketones |
|---|
| Geometric Descriptor | aromatic homomonocyclic compounds |
|---|
| Alternative Parents | acetophenonesalkyl aryl ethersanisolesaryl alkyl ketonesbenzoyl derivativeshydrocarbon derivativesmethoxybenzenesorganic oxidesphenoxy compoundsphenylsulfatessulfuric acid monoesters |
|---|
| Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoesteretheraryl alkyl ketonebenzoylalkyl aryl etherphenylsulfateorganic oxideacetophenonearylsulfateorganic sulfuric acid or derivativesmethoxybenzenearomatic homomonocyclic compoundanisolesulfate-esterhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esteralkyl-phenylketone |
|---|
