| Record Information |
|---|
| HMDB Status | predicted |
|---|
| Creation Date | 2024-02-20 23:56:13 UTC |
|---|
| Update Date | 2025-03-21 18:04:51 UTC |
|---|
| HMDB ID | HMDB0135675 |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID00053263 |
|---|
| Name | 3,4,5-trihydroxy-6-[2-methoxy-4-(3-oxobutyl)phenoxy]oxane-2-carboxylic acid |
|---|
| Frequency | 60.8 |
|---|
| Structure | |
|---|
| Chemical Formula | C17H22O9 |
|---|
| Molecular Mass | 370.1264 |
|---|
| SMILES | COc1cc(CCC(C)=O)ccc1OC1OC(C(=O)O)C(O)C(O)C1O |
|---|
| InChI Key | ZZTWLFMGZPSSLW-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 derivativescarboxylic acidsglucuronic acid derivativeshydrocarbon derivativesketonesmethoxybenzenesmonocarboxylic acids and derivativesmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenoxy compoundspyran carboxylic acidssecondary alcohols |
|---|
| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundo-glucuronidemonosaccharidealkyl aryl ethercarboxylic acid derivativepyran carboxylic acidketone1-o-glucuronidebeta-hydroxy acidorganic oxideacetaloxaneorganoheterocyclic compoundalcoholpyran carboxylic acid or derivativeshydroxy acidmethoxybenzeneoxacyclemonocarboxylic acid or derivativespyrananisolesecondary alcoholhydrocarbon derivativebenzenoidphenoxy compound |
|---|
