2-alpha-Ethoxydihydrophytuberin
PubChem CID: 23252256
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| Compound Synonyms | 2-alpha-Ethoxydihydrophytuberin |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Description | 2-alpha-ethoxydihydrophytuberin is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 2-alpha-ethoxydihydrophytuberin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-alpha-ethoxydihydrophytuberin can be found in potato, which makes 2-alpha-ethoxydihydrophytuberin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(2S,3aR,5aS,8R,9aR)-2-ethoxy-3a,5a-dimethyl-3,5,6,7,8,9-hexahydro-2H-furo[2,3-i][2]benzofuran-8-yl]propan-2-yl acetate |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 2.6 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C19H32O5 |
| Inchi Key | WZOSFKXVOJBVII-UWAKZDDMSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-a-Ethoxydihydrophytuberin, 2-Α-ethoxydihydrophytuberin |
| Compound Name | 2-alpha-Ethoxydihydrophytuberin |
| Kingdom | Organic compounds |
| Exact Mass | 340.225 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 340.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C19H32O5/c1-7-21-15-11-18(6)19(24-15)10-14(16(3,4)23-13(2)20)8-9-17(19,5)12-22-18/h14-15H,7-12H2,1-6H3/t14-,15+,17+,18-,19-/m1/s1 |
| Smiles | CCO[C@@H]1C[C@@]2([C@@]3(O1)C[C@@H](CC[C@]3(CO2)C)C(C)(C)OC(=O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all