Punicic Acid
PubChem CID: 5281126
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| Compound Synonyms | Punicic acid, Trichosanic acid, 544-72-9, Trichosanoic acid, (9Z,11E,13Z)-octadeca-9,11,13-trienoic acid, 9-cis,11-trans,13-cis-octadecatrienoic acid, cis-9,trans-11,cis-13-Octadecatrienoic acid, UNII-VFQ03H211O, VFQ03H211O, 9(Z),11(E),13(Z)-OCTADECATRIENOIC ACID, 9,11,13-Octadecatrienoic acid, (9Z,11E,13Z)-, 9,11,13-Octadecatrienoic acid, (Z,Z,E)-, cis,trans,cis-9,11,13-Octadecatrienoic acid, 9Z,11E,13Z-octadeca-9,11,13-trienoic acid, 9c,11t,13c-linolenic acid, CHEBI:8638, DTXSID10897463, Octadeca-9c,11t,13c-triensaeure, 9Z,11E,13Z-octadecatrienoic acid, octadeca-9c,11t,13c-trienoic acid, (9Z,11E,13Z)-octadecatrienoic acid, 9cis,11trans,13cis-octadecatrienoic acid, (Z,E,Z)-octadeca-9,11,13-trienoic acid, cis-9, trans-11, cis-13-octadecatrienoic acid, Punicinic acid, 9c,11t,13c-18:3, C18:3 n-5 cis, 7 trans, 9 cis, Fatty Acid 18:3 n-5, SCHEMBL158967, CHEMBL5205249, DTXCID801326803, LMFA01030146, PD088520, HY-139066, CS-0179308, C08364, Cis,trans,cis-octadeca-9,11,13-trienoic acid, Q201502 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Unsaturated fatty acids |
| Deep Smiles | CCCC/C=CC=CC=C/CCCCCCCC=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9Z,11E,13Z)-octadeca-9,11,13-trienoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUXYLFPMQMFGPL-BGDVVUGTSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.186 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.043 |
| Synonyms | oleostearic (trichosanic) acid, punicic acid, trichosanic acid |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=CC=CC=C/C, CC(=O)O |
| Compound Name | Punicic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 278.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.634953599999999 |
| Inchi | InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9- |
| Smiles | CCCC/C=C\C=C\C=C/CCCCCCCC(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Elaeagnoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Gummifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cardiospermum Halicacabum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Centaurea Nigrescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cirsium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Coreopsis Fasciculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Crepis Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Crinum Defixum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Cuphea Carthagenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Dioscoreophyllum Cumminsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Diplocyclos Palmatus (Plant) Rel Props:Reference:ISBN:9770972795006 - 14. Outgoing r'ship
FOUND_INto/from Dorstenia Lindeniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Euphorbia Segetalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Garcinia Hombroniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Lagenaria Siceraria (Plant) Rel Props:Reference:ISBN:9788172361792 - 18. Outgoing r'ship
FOUND_INto/from Luffa Cylindrica (Plant) Rel Props:Reference:ISBN:9788172361792 - 19. Outgoing r'ship
FOUND_INto/from Ozoroa Insignis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Parastrephia Lepidophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Penstemon Secundiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Phedimus Kamtschaticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Phlogacanthus Thyrsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Piper Arboreum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Pouzolzia Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Ruta Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Selinum Carvifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Sidastrum Acuminatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Syncolostemon Parviflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Thuja Plicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Trichosanthes Cordata (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361792 - 34. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumerina (Plant) Rel Props:Reference:ISBN:9788172361792 - 35. Outgoing r'ship
FOUND_INto/from Trichosanthes Dioica (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172361792 - 36. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Trichosanthes Nervifolia (Plant) Rel Props:Reference:ISBN:9788172363093 - 38. Outgoing r'ship
FOUND_INto/from Trichosanthes Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Trichosanthes Tricuspidata (Plant) Rel Props:Reference:ISBN:9788172363093 - 40. Outgoing r'ship
FOUND_INto/from Triglochin Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Urtica Triangularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Reference:ISBN:9788171360536 - 43. Outgoing r'ship
FOUND_INto/from Zanthoxylum Monophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all