Showing Metabocard for docosanoate (BASm0001348)
| Common Name | Docosanoate |
|---|---|
| Description | Behenate, also known as docosanoate or behenic acid, 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. Behenate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Behenate can be found in a number of food items such as winter savory, chinese broccoli, radish, and globe artichoke, which makes behenate a potential biomarker for the consumption of these food products. Behenic acid (also docosanoic acid) is a carboxylic acid, the saturated fatty acid with formula C21H43COOH. In appearance, it consists of white to cream color crystals or powder with a melting point of 80 °C and boiling point of 306 °C . |
| Structure | |
| Molecular Formula | C22H43O2 |
| Average Mass | 339.58500 |
| Monoisotopic Mass | 339.32685 |
| IUPAC Name | Not Available |
| Traditional Name | Not Available |
| CAS Registry Number | Not Available |
| SMILES | CCCCCCCCCCCCCCCCCCCCCC(=O)[O-] |
| InChI Identifier | InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/p-1 |
| InChI Key | UKMSUNONTOPOIO-UHFFFAOYSA-M |
| CHEBI ID | CHEBI:23858 |
| HMDB ID | HMDB0304269 |
| State | Not Available |
| Water Solubility | Not Available |
| logS | Not Available |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | Not Available |
| Hydrogen Donor Count | Not Available |
| Rotatable Bond Count | Not Available |
| Physiological Charge | Not Available |
| Formal Charge | Not Available |
| Polarizability | Not Available |