| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-21 15:21:01 UTC |
|---|
| Update Date | 2025-03-25 01:01:28 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID02249439 |
|---|
| Frequency | 0.5 |
|---|
| Structure | |
|---|
| Chemical Formula | C16H18O10S |
|---|
| Molecular Mass | 402.0621 |
|---|
| SMILES | COc1cc(C2OC(=O)CS2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O |
|---|
| InChI Key | SQXKKRBUMFQOCO-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | organic oxygen compounds |
|---|
| Class | organooxygen compounds |
|---|
| Subclass | carbohydrates and carbohydrate conjugates |
|---|
| Direct Parent | o-glucuronides |
|---|
| Geometric Descriptor | aromatic heteromonocyclic compounds |
|---|
| Alternative Parents | acetalsalkyl aryl ethersanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesglucuronic acid derivativeshydrocarbon derivativeslactonesmethoxybenzenesmonosaccharidesmonothioacetalsorganic oxidesoxacyclic compoundsoxanesoxathiolanesphenoxy compoundspyran carboxylic acidssecondary alcohols |
|---|
| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidoxathiolanearomatic heteromonocyclic compoundo-glucuronidemonosaccharidealkyl aryl ethercarboxylic acid derivativepyran carboxylic acidmonothioacetallactone1-o-glucuronidebeta-hydroxy acidorganic oxideacetaloxaneorganoheterocyclic compoundalcoholpyran carboxylic acid or derivativeshydroxy acidmethoxybenzeneoxacyclepyrananisolecarboxylic acid estersecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidphenoxy compound |
|---|
