| Record Information |
|---|
| HMDB Status | predicted |
|---|
| Creation Date | 2024-02-20 23:46:36 UTC |
|---|
| Update Date | 2025-03-21 18:00:59 UTC |
|---|
| HMDB ID | HMDB0127838 |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID00030355 |
|---|
| Name | 3,4,5-trihydroxy-6-{[4-hydroxy-5-(3-hydroxy-4-methoxyphenyl)pentanoyl]oxy}oxane-2-carboxylic acid |
|---|
| Frequency | 122.5 |
|---|
| Structure | |
|---|
| Chemical Formula | C18H24O11 |
|---|
| Molecular Mass | 416.1319 |
|---|
| SMILES | COc1ccc(CC(O)CCC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)cc1O |
|---|
| InChI Key | LYCBWADILBLUGP-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-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsacetalsalkyl aryl ethersanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesfatty acid estersglucuronic acid derivativeshydrocarbon derivativesmethoxybenzenesmethoxyphenolsmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenoxy compoundspyran carboxylic acidssecondary alcohols |
|---|
| Substituents | fatty acylphenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundo-glucuronide1-hydroxy-2-unsubstituted benzenoidmethoxyphenolmonosaccharidealkyl aryl ethercarboxylic acid derivativepyran carboxylic acid1-o-glucuronidebeta-hydroxy acidorganic oxideacetaloxaneorganoheterocyclic compoundalcoholpyran carboxylic acid or derivativeshydroxy acid1-hydroxy-4-unsubstituted benzenoidmethoxybenzeneoxacyclefatty acid esterpyrananisolecarboxylic acid estersecondary alcoholdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidphenoxy compound |
|---|
