(S)-Oleuropeic acid
PubChem CID: 12313716
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (S)-Oleuropeic acid, 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylic acid, Rac-Oleuropeic Acid, (+/-)-oleuropeic acid, CHEMBL1077602, (4S)-4-(1-Hydroxy-1-methylethyl)-1-cyclohexene-1-carboxylic acid, (-)-Oleuropeic acid, CHEBI:169503, FAA02776, 8-hydroxy-p-menth-1-en-7-oic acid, AKOS032948788, 4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Description | Oleuropeic acid, also known as rac-oleuropeate, is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Oleuropeic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Oleuropeic acid can be found in olive, which makes oleuropeic acid a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 1.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Molecular Formula | C10H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BFYWJELXORKNFO-UHFFFAOYSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4-(1-Hydroxy-1-methylethyl)-1-cyclohexene-1-carboxylic acid, 9CI, 4-(1-Hydroxyisopropyl)-1-cyclohexene-1-carboxylic acid, Oleuropeic acid |
| Substituent Name | Menthane monoterpenoid, Monocyclic monoterpenoid, Tertiary alcohol, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic homomonocyclic compound |
| Compound Name | (S)-Oleuropeic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 184.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.587357 |
| Inchi | InChI=1S/C10H16O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3,8,13H,4-6H2,1-2H3,(H,11,12) |
| Smiles | CC(C)(C1CCC(=CC1)C(=O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Maideni (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:fooddb_chem_all