Behenate
PubChem CID: 5460660
Connections displayed (default: 10).
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| Compound Synonyms | behenate, Docosanoate, CHEBI:23858, CH3-[CH2]20-COO(-), CH3-(CH2)20-COO(-), UKMSUNONTOPOIO-UHFFFAOYSA-M, Q28487669 |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| 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 . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 245.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | docosanoate |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | 10.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C22H43O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKMSUNONTOPOIO-UHFFFAOYSA-M |
| Fcsp3 | 0.9545454545454546 |
| Logs | -6.555 |
| Rotatable Bond Count | 19.0 |
| Logd | 3.75 |
| Synonyms | CH3-[CH2]20-COO(-), Docosanoate, Docosanoic acid, Behenic acid |
| Compound Name | Behenate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.326 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 339.326 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 339.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -8.065720800000001 |
| Inchi | 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 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCC(=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 Adenanthera Pavonina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Fibraurea Recisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all