9,12,15-Octadecatrienoic acid ethyl ester
PubChem CID: 6371716
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| Compound Synonyms | Ethyl linolenate, 1191-41-9, 9,12,15-Octadecatrienoic acid ethyl ester, trans,trans,trans-octadeca-9,12,15-trienoic acid ethyl ester, Ethyl linilenate, MFCD07371452, NSC607760, ALAEE, SCHEMBL4814472, CHEMBL1527567, Ethyl-9,12,15-octadecatrienoate, Ethyl linolenoate, Ethyl -linolenate, AKOS015894287, NCGC00091069-01, NCGC00091069-02, NCGC00091069-03, NS00013663, (9E,12E,15E)-ethyl octadeca-9,12,15-trienoate, cis-9,cis-12,cis-15 Octadecadienoic acid ethyl ester |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Description | Ethyl linilenate, also known as ethyl linilenic acid or linolenic acid ethyl ester, 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 linilenate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl linilenate can be found in sweet marjoram, which makes ethyl linilenate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q99714, P16473, Q9NUW8, P00352, P16050, P15917, P51450, P08684, P19793, Q96RI1, Q12809, Q03181, P37231, P03372, P11473, Q16236, P04792 |
| Iupac Name | ethyl (9E,12E,15E)-octadeca-9,12,15-trienoate |
| Prediction Hob | 1.0 |
| Target Id | NPT149, NPT210, NPT50, NPT94, NPT792, NPT109 |
| Xlogp | 6.6 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYYFMIOPGOFNPK-XSHSMGBESA-N |
| Fcsp3 | 0.65 |
| Logs | -5.694 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.868 |
| Compound Name | 9,12,15-Octadecatrienoic acid ethyl ester |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| 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 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all