| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-20 23:54:44 UTC |
|---|
| Update Date | 2025-03-21 18:04:20 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID00049902 |
|---|
| Frequency | 66.0 |
|---|
| Structure | |
|---|
| Chemical Formula | C12H14O5 |
|---|
| Molecular Mass | 238.0841 |
|---|
| SMILES | Cc1c(CC2CCC(=O)O2)cc(O)c(O)c1O |
|---|
| InChI Key | IPEDSPTXMBFCNM-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | benzenoids |
|---|
| Class | phenols |
|---|
| Subclass | benzenetriols and derivatives |
|---|
| Direct Parent | pyrogallols and derivatives |
|---|
| Geometric Descriptor | aromatic heteromonocyclic compounds |
|---|
| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidscarbonyl compoundscarboxylic acid estersgamma butyrolactoneshydrocarbon derivativesmeta cresolsmonocarboxylic acids and derivativesorganic oxidesortho cresolsoxacyclic compoundspara cresolstetrahydrofuranstoluenes |
|---|
| Substituents | monocyclic benzene moietycarbonyl grouparomatic heteromonocyclic compound1-hydroxy-2-unsubstituted benzenoidcarboxylic acid derivativelactoneorganic oxidep-cresolo-cresolorganoheterocyclic compoundpyrogallol derivativem-cresoltetrahydrofuran1-hydroxy-4-unsubstituted benzenoidgamma butyrolactoneoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundcarboxylic acid esterhydrocarbon derivativetolueneorganooxygen compound |
|---|
