| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-21 00:13:29 UTC |
|---|
| Update Date | 2025-03-21 18:33:08 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID00094345 |
|---|
| Frequency | 29.5 |
|---|
| Structure | |
|---|
| Chemical Formula | C19H22O12 |
|---|
| Molecular Mass | 442.1111 |
|---|
| SMILES | COc1cc(CC2CCC(=O)O2)cc(O)c1OC1OC(C(=O)O)C(O)C(O)C1C(=O)O |
|---|
| InChI Key | QPYRJLXMBMRUEG-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | benzenoids |
|---|
| Class | phenols |
|---|
| Subclass | methoxyphenols |
|---|
| Direct Parent | methoxyphenols |
|---|
| Geometric Descriptor | aromatic heteromonocyclic compounds |
|---|
| Alternative Parents | 1,2-diols1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsacetalsalkyl aryl ethersanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsgamma butyrolactoneshydrocarbon derivativesmethoxybenzenesmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenoxy compoundspyran carboxylic acidssecondary alcoholstetrahydrofuranstricarboxylic acids and derivatives |
|---|
| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundmethoxyphenol1-hydroxy-2-unsubstituted benzenoidmonosaccharidetricarboxylic acid or derivativesalkyl aryl ethercarboxylic acid derivativepyran carboxylic acidlactonebeta-hydroxy acidsaccharideorganic oxideacetaloxaneorganoheterocyclic compound1,2-diolalcoholpyran carboxylic acid or derivativestetrahydrofuranhydroxy acid1-hydroxy-4-unsubstituted benzenoidmethoxybenzenegamma butyrolactoneoxacycleorganic oxygen compoundpyrananisolecarboxylic acid estersecondary alcoholhydrocarbon derivativephenoxy compoundorganooxygen compound |
|---|
