| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-21 14:50:45 UTC |
|---|
| Update Date | 2025-03-25 00:50:19 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID02180219 |
|---|
| Frequency | 0.5 |
|---|
| Structure | |
|---|
| Chemical Formula | C12H16O5S |
|---|
| Molecular Mass | 272.0718 |
|---|
| SMILES | COc1cc(CC(C(=O)O)C(O)CS)ccc1O |
|---|
| InChI Key | TXNOUZHVQDFTSX-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | phenylpropanoids and polyketides |
|---|
| Class | phenylpropanoic acids |
|---|
| Subclass | phenylpropanoic acids |
|---|
| Direct Parent | phenylpropanoic acids |
|---|
| Geometric Descriptor | aromatic homomonocyclic compounds |
|---|
| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalkyl aryl ethersalkylthiolsanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidsfatty acylshydrocarbon derivativeshydroxy fatty acidsmethoxybenzenesmethoxyphenolsmonocarboxylic acids and derivativesorganic oxidesorganosulfur compoundsphenoxy compoundssecondary alcoholsthia fatty acids |
|---|
| Substituents | fatty acylphenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acid3-phenylpropanoic-acid1-hydroxy-2-unsubstituted benzenoidmethoxyphenolalkyl aryl etherorganosulfur compoundcarboxylic acid derivativebeta-hydroxy acidorganic oxidehydroxy fatty acidalcoholhydroxy acidmethoxybenzenearomatic homomonocyclic compoundmonocarboxylic acid or derivativesthia fatty acidorganic oxygen compoundanisolesecondary alcoholphenolhydrocarbon derivativebenzenoidphenoxy compoundalkylthiolorganooxygen compound |
|---|
