| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-21 00:10:52 UTC |
|---|
| Update Date | 2025-03-21 18:31:53 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID00088091 |
|---|
| Frequency | 32.2 |
|---|
| Structure | |
|---|
| Chemical Formula | C19H24O9 |
|---|
| Molecular Mass | 396.142 |
|---|
| SMILES | COc1cc(CC2CCC(=O)O2)ccc1OC1C(O)CC(O)(C(=O)O)CC1O |
|---|
| InChI Key | KSMVFHHAMZRBTO-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | organic oxygen compounds |
|---|
| Class | organooxygen compounds |
|---|
| Subclass | alcohols and polyols |
|---|
| Direct Parent | quinic acids and derivatives |
|---|
| Geometric Descriptor | aromatic heteromonocyclic compounds |
|---|
| Alternative Parents | alkyl aryl ethersalpha hydroxy acids and derivativesanisolescarbonyl compoundscarboxylic acid esterscarboxylic acidscyclohexanolsdicarboxylic acids and derivativesgamma butyrolactoneshydrocarbon derivativesmethoxybenzenesorganic oxidesoxacyclic compoundsphenoxy compoundstertiary alcoholstetrahydrofurans |
|---|
| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundalpha-hydroxy acidalkyl aryl ethercarboxylic acid derivativelactoneorganic oxideorganoheterocyclic compoundtetrahydrofurancyclohexanolhydroxy acidmethoxybenzenegamma butyrolactoneoxacycletertiary alcoholanisolecarboxylic acid estersecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidphenoxy compoundquinic acid |
|---|
