Compound details
Hirsein A
| Compound ID | CDAMM02768 |
|---|---|
| Common name | Hirsein A | IUPAC name | [14-hept-1-enyl-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-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] 3-phenylprop-2-enoate |
| Molecular formula | C37H44O10 |
Experimental data
| Retention time | 18.06 |
|---|---|
| Adduct | [M+H]+ |
| Actual mz | 649.295 | Theoretical mz | 649.3 |
| Error | 7.36 |
| Ionizaton mode | Positive |
| Instrument type | LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60 |
| Score | 6.7097 |
Identifiers and class information
| Inchi key | SBKXRMYYKDQAMZ-FDCOCQCLNA-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=CCCCCC)C=CC=7C=CC=CC7 |
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
Plant source
External sources
| HMDB ID | |
|---|---|
| KNApSAcK ID | C00047922 |
| FooDB ID | |
| DrugBank ID | |
| ChEBI ID | |
| Pubchem Compound ID | 74932761 |
| PlantCyc ID | |
| UNPD ID | UNPD155290 |
| Coconut ID | CNP0192992 |
| LipidMAPS ID | |
| NANPDB ID | NANPDB_3986 |