Ponticaepoxide
PubChem CID: 157010040
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| Compound Synonyms | Ponticaepoxide |
|---|---|
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | ZJMXHGIVVFPAJY-KHPPLWFESA-N |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 14.0 |
| Compound Name | Ponticaepoxide |
| Description | Ponticaepoxide is a member of the class of compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). Ponticaepoxide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ponticaepoxide can be found in chicory, which makes ponticaepoxide a potential biomarker for the consumption of this food product. |
| Exact Mass | 182.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.073 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 182.22 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethenyl-3-[(Z)-non-1-en-3,5,7-triynyl]oxirane |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C13H10O/c1-3-5-6-7-8-9-10-11-13-12(4-2)14-13/h4,10-13H,2H2,1H3/b11-10- |
| Smiles | CC#CC#CC#C/C=C\C1C(O1)C=C |
| Xlogp | 2.6 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C13H10O |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:fooddb_chem_all