12-Oxophytodienoic acid
PubChem CID: 10334541
Connections displayed (default: 10).
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| Compound Synonyms | cis-12-oxophytodienoic acid, 12-Oxophytodienoic acid, 8-[4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid, 12-Oxo-10,15(Z)-phytodienoic acid, CHEMBL465602, SCHEMBL14538124, 8-[2-(cis-pent-2'-enyl)-3-oxo-cis-cyclopent-4-enyl]octanoic acid |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Description | Cis-12-oxophytodienoic acid, also known as 12-oxo-cis-10, cis-15-phytodienoic acid or 12-oxo-pda, is a member of the class of compounds known as prostaglandins and related compounds. Prostaglandins and related compounds are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Cis-12-oxophytodienoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Cis-12-oxophytodienoic acid can be found in flaxseed, which makes cis-12-oxophytodienoic acid a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-[4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C18H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMTMAFAPLCGXGK-CLTKARDFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.842 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.627 |
| Compound Name | 12-Oxophytodienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8879978 |
| Inchi | InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3- |
| Smiles | CC/C=C\CC1C(C=CC1=O)CCCCCCCC(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all