| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-21 00:30:12 UTC |
|---|
| Update Date | 2025-03-21 18:41:29 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID00134517 |
|---|
| Frequency | 18.7 |
|---|
| Structure | |
|---|
| Chemical Formula | C18H22O13S |
|---|
| Molecular Mass | 478.0781 |
|---|
| SMILES | COc1ccc(CC2CCC(=O)O2)cc1OC1OC(C(=O)O)C(O)C(O)C1OS(=O)(=O)O |
|---|
| InChI Key | ZCFTVKMKCSQPFV-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 | 1,2-diolsacetalsalkyl aryl ethersalkyl sulfatesanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesgamma butyrolactonesglucuronic acid derivativeshydrocarbon derivativesmethoxybenzenesmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenoxy compoundspyran carboxylic acidssecondary alcoholssulfuric acid monoesterstetrahydrofurans |
|---|
| Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundo-glucuronidemonosaccharidealkyl aryl ethercarboxylic acid derivativepyran carboxylic acidlactone1-o-glucuronidebeta-hydroxy acidorganic oxideacetalalkyl sulfateoxaneorganoheterocyclic compound1,2-diolalcoholpyran carboxylic acid or derivativesorganic sulfuric acid or derivativestetrahydrofuranhydroxy acidmethoxybenzenegamma butyrolactoneoxacyclepyrananisolecarboxylic acid estersecondary alcoholdicarboxylic acid or derivativessulfate-esterhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid ester |
|---|
