Docosaenoic acid
PubChem CID: 3032811
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| Compound Synonyms | docosaenoic acid, 2-Docosenoic acid, DTXSID101025769 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Description | Docosenoic acid, also known as docosenoate, is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Docosenoic acid is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Docosenoic acid can be found in common buckwheat, which makes docosenoic acid a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | docos-2-enoic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | 10.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C22H42O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATNNLHXCRAAGJS-UHFFFAOYSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -6.266 |
| Rotatable Bond Count | 19.0 |
| Logd | 3.794 |
| Synonyms | Docos-2-enoate, Docosenoate |
| Compound Name | Docosaenoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.318 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.318 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 338.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -7.1426712000000006 |
| Inchi | InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h20-21H,2-19H2,1H3,(H,23,24) |
| Smiles | CCCCCCCCCCCCCCCCCCCC=CC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Very long-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Cynomorium Songaricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all