19-Trachylobanoic acid
PubChem CID: 14262763
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| Compound Synonyms | 19-Trachylobanoic acid, NCGC00385609-01 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | FLGAFUAMEXILLB-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | 19-Trachylobanoic acid |
| Heavy Atom Count | 22.0 |
| Compound Name | 19-Trachylobanoic acid |
| Description | 19-trachylobanoic acid is a member of the class of compounds known as kaurane diterpenoids. Kaurane diterpenoids are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. 19-trachylobanoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 19-trachylobanoic acid can be found in sunflower, which makes 19-trachylobanoic acid a potential biomarker for the consumption of this food product. |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C20H30O2/c1-17-6-4-7-18(2,16(21)22)14(17)5-8-20-10-13-12(9-15(17)20)19(13,3)11-20/h12-15H,4-11H2,1-3H3,(H,21,22) |
| Smiles | CC12CCCC(C1CCC34C2CC5C(C3)C5(C4)C)(C)C(=O)O |
| Xlogp | 5.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H30O2 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all