Avenin
PubChem CID: 95924
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Avenin, 6309-98-4, Avenin (pesticide), propan-2-yl N-dimethoxyphosphorylcarbamate, NSC 43003, BRN 1785625, AI3-31943, 1-Methylethyl (dimethoxyphosphinyl)carbamate, Carbamic acid, (dimethoxyphosphinyl)-, 1-methylethyl ester, Phosphonocarbamic acid C-isopropyl dimethyl ester, DTXSID30212417, 4-03-00-00054 (Beilstein Handbook Reference), Carbamic acid, phosphono-, isopropyl dimethyl ester, Carbamic acid, phosphono-, C-isopropyl dimethyl ester, Isopropyl (dimethoxyphosphoryl)carbamate, Carbamic acid, phosphono-, C-isopropyl P,P-dimethyl ester, Prolamins, starbld0001169, Carbamic acid, phosphono-, isopropyl dimethyl ester (6CI), DTXCID30134908, XXRYFVCIMARHRS-UHFFFAOYSA-N, NSC43003, NSC-43003, AKOS040746597, Q4055620, Carbamic acid, phosphono-, C-isopropyl dimethyl ester (8CI), Carbamic acid, phosphono-, C-isopropyl P,P-dimethyl ester (7CI) |
|---|---|
| Topological Polar Surface Area | 73.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | XXRYFVCIMARHRS-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | 1-Methylethyl (dimethoxyphosphinyl)carbamate, Avenin (pesticide), Carbamic acid, (dimethoxyphosphinyl)-, 1-methylethyl ester, Carbamic acid, phosphono-, c-isopropyl dimethyl ester, Carbamic acid, phosphono-, C-isopropyl dimethyl ester (8CI), Carbamic acid, phosphono-, c-isopropyl p,p-dimethyl ester, Carbamic acid, phosphono-, isopropyl dimethyl ester, Carbamic acid, phosphono-, isopropyl dimethyl ester (6CI), Phosphonocarbamic acid c-isopropyl dimethyl ester |
| Heavy Atom Count | 13.0 |
| Compound Name | Avenin |
| Kingdom | Organic compounds |
| Description | Avenin, also known as prolamin protein, plant or prolamins, is a member of the class of compounds known as phosphate esters. Phosphate esters are organic compounds containing phosphoric acid ester functional group, with the general structure R1P(=O)(R2)OR3. R1,R2 = O,N, or halogen atom, R3 = organyl group. Avenin is soluble (in water) and a moderately acidic compound (based on its pKa). Avenin can be found in oat, which makes avenin a potential biomarker for the consumption of this food product. The oat (Avena sativa), sometimes called the common oat, is a species of cereal grain grown for its seed, which is known by the same name (usually in the plural, unlike other cereals and pseudocereals). While oats are suitable for human consumption as oatmeal and rolled oats, one of the most common uses is as livestock feed. Oats are a nutrient-rich food associated with lower blood cholesterol when consumed regularly . |
| Exact Mass | 211.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 211.061 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 209.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 211.15 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propan-2-yl N-dimethoxyphosphorylcarbamate |
| Total Atom Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Organic phosphoric acids and derivatives |
| Inchi | InChI=1S/C6H14NO5P/c1-5(2)12-6(8)7-13(9,10-3)11-4/h5H,1-4H3,(H,7,8,9) |
| Smiles | CC(C)OC(=O)NP(=O)(OC)OC |
| Xlogp | 0.2 |
| Superclass | Organic acids and derivatives |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Phosphate esters |
| Taxonomy Direct Parent | Phosphate esters |
| Molecular Formula | C6H14NO5P |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all