| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-20 23:36:38 UTC |
|---|
| Update Date | 2025-03-21 17:57:24 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID00007599 |
|---|
| Frequency | 660.8 |
|---|
| Structure | |
|---|
| Chemical Formula | C18H22O9 |
|---|
| Molecular Mass | 382.1264 |
|---|
| SMILES | O=C1CCC(Cc2cccc(OC3C(O)C(O)C(O)C(O)C3C(=O)O)c2)O1 |
|---|
| InChI Key | BMKMJNMQYROWHM-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | benzenoids |
|---|
| Class | phenol ethers |
|---|
| Subclass | phenol ethers |
|---|
| Direct Parent | phenol ethers |
|---|
| Geometric Descriptor | aromatic heteromonocyclic compounds |
|---|
| Alternative Parents | alkyl aryl ethersbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidscyclitols and derivativescyclohexanolsdicarboxylic acids and derivativesgamma butyrolactoneshydrocarbon derivativesorganic oxidesoxacyclic compoundsphenoxy compoundstetrahydrofurans |
|---|
| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundalkyl aryl ethercarboxylic acid derivativelactonebeta-hydroxy acidorganic oxideorganoheterocyclic compoundalcoholtetrahydrofurancyclohexanolcyclitol or derivativeshydroxy acidcyclic alcoholgamma butyrolactoneoxacycleorganic oxygen compoundcarboxylic acid estersecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativephenoxy compoundorganooxygen compound |
|---|
