[(10Z,15E,17E)-18-hydroxyoctadeca-10,15,17-trien-12-ynyl] acetate
PubChem CID: 46881222
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1077018 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(10Z,15E,17E)-18-hydroxyoctadeca-10,15,17-trien-12-ynyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVLWOEUKUICFOI-CQPDHRHYSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.29 |
| Rotatable Bond Count | 13.0 |
| Logd | 5.702 |
| Compound Name | [(10Z,15E,17E)-18-hydroxyoctadeca-10,15,17-trien-12-ynyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.6797334 |
| Inchi | InChI=1S/C20H30O3/c1-20(22)23-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-21/h2,4,12,14,16,18,21H,3,5,7,9-11,13,15,17,19H2,1H3/b4-2-,14-12+,18-16+ |
| Smiles | CC(=O)OCCCCCCCCC/C=C\C#CC/C=C/C=C/O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Aureum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Chaishoui (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Bupleurum Flacatum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Bupleurum Fruticescens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Bupleurum Fruticosum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Bupleurum Hamiltonii (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Bupleurum Longicaule (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Bupleurum Longiradiatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Bupleurum Marginatum (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Bupleurum Polyclonum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Bupleurum Rigidum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Bupleurum Rockii (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Bupleurum Rotundifolium (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Bupleurum Salicifolium (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Bupleurum Sibiricum (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Reference: