Octadecanoic acid, trihydroxy-
PubChem CID: 147011
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| Compound Synonyms | 26248-23-7, Octadecanoic acid, trihydroxy-, Trioxystearinsaure, 2,2,3-trihydroxyoctadecanoic acid, SCHEMBL325989, DTXSID90949111 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Description | Trihydroxystearic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Trihydroxystearic acid can be found in peanut, which makes trihydroxystearic acid a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,3-trihydroxyoctadecanoic acid |
| Nih Violation | True |
| Class | Fatty Acyls |
| Xlogp | 5.5 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C18H36O5 |
| Inchi Key | UFNQGWYXYWLWMU-UHFFFAOYSA-N |
| Rotatable Bond Count | 16.0 |
| Synonyms | 2,2,3-Trihydroxyoctadecanoate, Trihydroxystearate |
| Compound Name | Octadecanoic acid, trihydroxy- |
| Kingdom | Organic compounds |
| Exact Mass | 332.256 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 332.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 332.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C18H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(22,23)17(20)21/h16,19,22-23H,2-15H2,1H3,(H,20,21) |
| Smiles | CCCCCCCCCCCCCCCC(C(C(=O)O)(O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Long-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:fooddb_chem_all