Taraxinic acid
PubChem CID: 157010073
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| Compound Synonyms | Taraxinic acid, TARAXINICACID, 75911-33-0 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | KZWCOWFKXMTBRH-IMDCMVKOSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | Taraxin acid, Taraxinic acid |
| Heavy Atom Count | 19.0 |
| Compound Name | Taraxinic acid |
| Description | Taraxinic acid, also known as taraxinate, belongs to germacranolides and derivatives class of compounds. Those are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. Taraxinic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Taraxinic acid can be found in dandelion, which makes taraxinic acid a potential biomarker for the consumption of this food product. |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Inchi | InChI=1S/C15H18O4/c1-9-4-3-5-11(14(16)17)6-7-12-10(2)15(18)19-13(12)8-9/h5,8,12-13H,2-4,6-7H2,1H3,(H,16,17)/b9-8-,11-5+ |
| Smiles | C/C/1=C/C2C(CC/C(=C\CC1)/C(=O)O)C(=C)C(=O)O2 |
| Xlogp | 1.4 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C15H18O4 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all