Compound details
(+)-Chebulic acid
| Compound ID | CDAMM01892 |
|---|---|
| Common name | (+)-Chebulic acid | IUPAC name | 2-(3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl)butanedioic acid |
| Molecular formula | C14H12O11 |
Experimental data
| Retention time | 18.77 |
|---|---|
| Adduct | [M+H]+ |
| Actual mz | 357.049 | Theoretical mz | 357.045 |
| Error | 10.71 |
| Ionizaton mode | Positive |
| Instrument type | LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60 |
| Score | 6.6582 |
Identifiers and class information
| Inchi key | COZMWVAACFYLBI-UHFFFAOYNA-N |
|---|---|
| Smiles | O=C(O)CC(C(=O)O)C1C2=C(O)C(O)=C(O)C=C2C(=O)OC1C(=O)O |
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
Plant source
External sources
| HMDB ID | HMDB0036617 |
|---|---|
| KNApSAcK ID | |
| FooDB ID | FDB015533 |
| DrugBank ID | |
| ChEBI ID | |
| Pubchem Compound ID | 12302892 |
| PlantCyc ID | |
| UNPD ID | UNPD101473 |
| Coconut ID | CNP0140201 |
| LipidMAPS ID | |
| NANPDB ID | NANPDB_1382 |