6,9,12,15-Octadecatetraenoic acid
PubChem CID: 163841
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| Compound Synonyms | octadeca-6,9,12,15-tetraenoic acid, 6,9,12,15-Octadecatetraenoic acid, 2091-28-3, DTXSID001019298, 111174-40-4, octdeca-6,9,12,15-tetraenoic acid, 6C,9C,12C,15C-Octadecatetraenoic acid, DB-045159, DB-253486 |
|---|---|
| Ghose Rule | True |
| 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 | CCC=CCC=CCC=CCC=CCCCCC=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Description | Octadeca-6,9,12,15-tetraenoic acid, also known as 6,9,12,15-octadecatetraenoic acid, 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. Octadeca-6,9,12,15-tetraenoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Octadeca-6,9,12,15-tetraenoic acid can be found in borage, which makes octadeca-6,9,12,15-tetraenoic acid a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octadeca-6,9,12,15-tetraenoic acid |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Lineolic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H28O2 |
| Inchi Key | JIWBIWFOSCKQMA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | Octadeca-6,9,12,15-tetraenoate, 6,9,12,15-Octadecatetraenoic acid, octadeca-6,9,12,15-tetraenoic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=CC |
| Compound Name | 6,9,12,15-Octadecatetraenoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 276.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 276.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20) |
| Smiles | CCC=CCC=CCC=CCC=CCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Lineolic acids and derivatives |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Borago Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Trichodesma Zeylanicum (Plant) Rel Props:Reference:ISBN:9788172361150