CID 53974829
PubChem CID: 53974829
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Description | Octadeca-2,9-dienoic 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-2,9-dienoic acid is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Octadeca-2,9-dienoic acid can be found in soy bean, which makes octadeca-2,9-dienoic acid a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octadeca-2,9-dienoic acid |
| Nih Violation | False |
| Class | Fatty Acyls |
| Xlogp | 7.2 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Lineolic acids and derivatives |
| Molecular Formula | C18H32O2 |
| Inchi Key | JUDVSKZBHCGCJO-UHFFFAOYSA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | Octadeca-2,9-dienoate |
| Compound Name | CID 53974829 |
| Kingdom | Organic compounds |
| Exact Mass | 280.24 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 280.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 280.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,16-17H,2-8,11-15H2,1H3,(H,19,20) |
| Smiles | CCCCCCCCC=CCCCCCC=CC(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Lineolic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all