Arctinone A acetate
PubChem CID: 85529415
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| Compound Synonyms | Arctinone A acetate |
|---|---|
| Topological Polar Surface Area | 99.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | FTJMUOBDALJHSD-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | Arctinone A acetate |
| Description | Arctinone a acetate is a member of the class of compounds known as bi- and oligothiophenes. Bi- and oligothiophenes are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms. Arctinone a acetate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Arctinone a acetate can be found in burdock, which makes arctinone a acetate a potential biomarker for the consumption of this food product. |
| Exact Mass | 304.023 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.023 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 304.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C15H12O3S2/c1-3-4-11-5-6-14(19-11)15-8-7-13(20-15)12(17)9-18-10(2)16/h5-8H,9H2,1-2H3 |
| Smiles | CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)COC(=O)C |
| Xlogp | 3.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H12O3S2 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all