Compound details
Gniditrin
| Compound ID | CDAMM01967 |
|---|---|
| Common name | Gniditrin | IUPAC name | [6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] deca-2,4,6-trienoate |
| Molecular formula | C37H42O10 |
Experimental data
| Retention time | 19.55 |
|---|---|
| Adduct | [M+K]+ |
| Actual mz | 685.233 | Theoretical mz | 685.241 |
| Error | 12.34 |
| Ionizaton mode | Positive |
| Instrument type | LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60 |
| Score | 6.2016 |
Identifiers and class information
| Inchi key | NEIGQRKMHFDLTK-ZEDIUBETNA-N |
|---|---|
| Smiles | O=C(OC1C(C)C23OC4(OC(C3C5OC5(CO)C(O)C6(O)C(=O)C(=CC62)C)C1(O4)C(=C)C)C=7C=CC=CC7)C=CC=CC=CCCC |
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
Plant source
External sources
| HMDB ID | |
|---|---|
| KNApSAcK ID | C00003433 |
| FooDB ID | |
| DrugBank ID | |
| ChEBI ID | CHEBI:5515 |
| Pubchem Compound ID | 99839 |
| PlantCyc ID | |
| UNPD ID | UNPD101088 |
| Coconut ID | CNP0117705 |
| LipidMAPS ID | |
| NANPDB ID | NANPDB_3981 |