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Ethyl linolenate

PubChem CID: 5367460

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Compound Synonyms Ethyl linolenate, Linolenic acid ethyl ester, 1191-41-9, Linolenic acid, ethyl ester, (9Z,12Z,15Z)-Ethyl octadeca-9,12,15-trienoate, ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate, ethyl alpha-linolenate, Ethyl (Z,Z,Z)-9,12,15-octadecatrienoate, 9,12,15-Octadecatrienoic acid, ethyl ester, (Z,Z,Z)-, 9,12,15-Octadecatrienoic acid, ethyl ester, (9Z,12Z,15Z)-, EINECS 214-734-6, NSC 607760, DTXSID6025307, Ethyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate, CHEBI:84851, T54Y8H042V, NSC-607760, 9,12,15-Octadecatrienoic acid, ethyl ester, ETHYL LINOLENATE [WHO-DD], DTXCID801333886, Ethyl (9E,12E,15E)-octadeca-9,12,15-trienoate, ethyl (9Z,12Z,15Z)-octadecatrienoate, Ethyl cis,cis,cis-9,12,15-octadecatrienoate, ETHYL ESTER 9,12,15-OCTADECATRIENOIC ACID (ZZZ)-, (Z,Z,Z)-9,12,15-OCTADECATRIENOIC ACID ETHYL ESTER, UNII-T54Y8H042V, MFCD07371452, NSC607760, (Z,Z,Z)-9,12,15-Octadecatrienoic acid ethyl ester, Ethyl linolenate, Ethyl 9.alpha.-linolenate, Ethyl linolenate, >=98%, SCHEMBL122342, ETHYL LINOLENATE [INCI], CHEMBL2005772, Ethyl 9,12,15-octadecatrienoate, HMS3650O11, HY-N2073, Tox21_201013, AKOS016010181, FL45827, NCGC00258566-01, AC-33779, AS-70359, CAS-1191-41-9, CS-0018578, A892646, SR-01000946818, SR-01000946818-1, Q27158118, cis,cis,cis-octadeca-9,12,15-trienoic acid ethyl ester, (Z,Z,Z)-9,12,15-OCTADECATRIENOIC ACID, ETHYL ESTER, (9Z,12Z,15Z)-Ethyl octadeca-9,12,15-trienoate, Ethyl a-linolenate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Wax monoesters
Deep Smiles CC/C=CC/C=CC/C=CCCCCCCCC=O)OCC
Heavy Atom Count 22.0
Classyfire Class Fatty acyls
Description Ethyl alpha-linolenate, also known as linolenic acid, ethyl ester or ethyl (9z,12z,15z)-9,12,15-octadecatrienoate, belongs to lineolic acids and derivatives class of compounds. Those are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Ethyl alpha-linolenate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl alpha-linolenate can be found in sweet marjoram, which makes ethyl alpha-linolenate a potential biomarker for the consumption of this food product.
Classyfire Subclass Lineolic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 327.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Prediction Hob 1.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 6.6
Gsk 4 400 Rule False
Molecular Formula C20H34O2
Prediction Swissadme 0.0
Inchi Key JYYFMIOPGOFNPK-AGRJPVHOSA-N
Silicos It Class Soluble
Fcsp3 0.65
Logs -3.443
Rotatable Bond Count 15.0
Logd 4.277
Synonyms Ethyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate, Ethyl (Z,Z,Z)-9,12,15-octadecatrienoate, Ethyl alpha-linolenate, Ethyl cis,cis,cis-9,12,15-octadecatrienoate, ethyl linolenate, ethyl linolenate b, linolenic acid ethyl ester
Esol Class Very soluble
Functional Groups C/C=CC, COC(C)=O
Compound Name Ethyl linolenate
Prediction Hob Swissadme 0.0
Exact Mass 306.256
Formal Charge 0.0
Monoisotopic Mass 306.256
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 306.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 3.0
Lipinski Rule Of 5 True
Esol -4.946038
Inchi InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-
Smiles CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 3.0
Egan Rule False
Np Classifier Superclass Fatty esters

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Nana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Acinos Alpinus (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<55::aid-ffj784>3.0.co;2-q
  • 3. Outgoing r'ship FOUND_IN to/from Aconitum Napellus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0
  • 5. Outgoing r'ship FOUND_IN to/from Aglaia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Astragalus Bisulcatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Baccharoides Lasiopus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Ballota Limbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Bidens Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Bothriocline Ripensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Brachyglottis Bidwillii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Calea Lantanoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Campsis Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040304
  • 15. Outgoing r'ship FOUND_IN to/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248
  • 16. Outgoing r'ship FOUND_IN to/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.998720
  • 17. Outgoing r'ship FOUND_IN to/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Cibotium Barometz (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1990.9697893
  • 20. Outgoing r'ship FOUND_IN to/from Clinopodium Serpyllifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697994
  • 21. Outgoing r'ship FOUND_IN to/from Coronilla Cretica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Drosera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Drummondita Hassellii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Dysosma Pleianthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Elaeodendron Alluaudianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Ephedra Distachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Flindersia Xanthoxyla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Galium Mollugo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Gardenia Imperialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Glebionis Coronaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1285
  • 31. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776
  • 32. Outgoing r'ship FOUND_IN to/from Gomesa Radicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Grindelia Scorzonerifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060310
  • 35. Outgoing r'ship FOUND_IN to/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108
  • 36. Outgoing r'ship FOUND_IN to/from Isatis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699155
  • 37. Outgoing r'ship FOUND_IN to/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965
  • 38. Outgoing r'ship FOUND_IN to/from Lawsonia Inermis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698554
  • 39. Outgoing r'ship FOUND_IN to/from Lepidium Graminifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Lonchocarpus Atropurpureus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090609
  • 42. Outgoing r'ship FOUND_IN to/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991
  • 43. Outgoing r'ship FOUND_IN to/from Murraya Koenigii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700685
  • 44. Outgoing r'ship FOUND_IN to/from Origanum Majorana (Plant) Rel Props:Source_db:fooddb_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Perilla Frutescens (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042138
  • 46. Outgoing r'ship FOUND_IN to/from Pinus Flexilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698157
  • 48. Outgoing r'ship FOUND_IN to/from Psilotum Nudum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 49. Outgoing r'ship FOUND_IN to/from Senegalia Mellifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 50. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933
  • 51. Outgoing r'ship FOUND_IN to/from Stachys Byzantina (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1594
  • 52. Outgoing r'ship FOUND_IN to/from Stachys Lavandulifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1594
  • 53. Outgoing r'ship FOUND_IN to/from Typha Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 54. Outgoing r'ship FOUND_IN to/from Uncaria Sterrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 55. Outgoing r'ship FOUND_IN to/from Vicia Amoena (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 56. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
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