Avenin
PubChem CID: 95924
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| 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) |
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| Topological Polar Surface Area | 73.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| 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 . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 209.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propan-2-yl N-dimethoxyphosphorylcarbamate |
| Nih Violation | True |
| Class | Organic phosphoric acids and derivatives |
| Xlogp | 0.2 |
| Superclass | Organic acids and derivatives |
| Is Pains | False |
| Subclass | Phosphate esters |
| Molecular Formula | C6H14NO5P |
| 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 |
| Compound Name | Avenin |
| Kingdom | Organic compounds |
| Exact Mass | 211.061 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 211.061 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 211.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| 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 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Phosphate esters |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all