7-O-Acetylhorminone
PubChem CID: 10022296
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| Compound Synonyms | 7-O-Acetylhorminone |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | MNEJUZVNGNCLJU-QWDRYGJXSA-N |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | 7-O-Acetylhorminone |
| Description | 7-o-acetylhorminone is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. 7-o-acetylhorminone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 7-o-acetylhorminone can be found in common sage, which makes 7-o-acetylhorminone a potential biomarker for the consumption of this food product. |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(4aS,9R)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C22H30O5/c1-11(2)15-18(24)16-13(27-12(3)23)10-14-21(4,5)8-7-9-22(14,6)17(16)20(26)19(15)25/h11,13-14,24H,7-10H2,1-6H3/t13-,14?,22+/m1/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC(C3C[C@H]2OC(=O)C)(C)C)C)O |
| Xlogp | 3.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H30O5 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all