Dihydroxyoctadecanoic acid
PubChem CID: 20391236
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| Compound Synonyms | Dihydroxyoctadecanoic acid, dihydroxystearic acid, 26248-43-1, EINECS 247-540-5, DTXSID10180882, Octadecanoic acid,dihydroxy-, SCHEMBL40287, DTXCID50103373, NS00050202 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydroxy fatty acids |
| Deep Smiles | CCCCCCCCCCCCCCCCCC=O)O))O)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Description | Dihydroxystearic acid, also known as dihydroxystearate, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Dihydroxystearic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Dihydroxystearic acid can be found in peanut, which makes dihydroxystearic acid a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dihydroxyoctadecanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H36O4 |
| Inchi Key | SXNBVULTHKFMNO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | dihydroxy stearic acid, dihydroxystearic acid, dihydroxystearic-acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(O)(O)C(=O)O |
| Compound Name | Dihydroxyoctadecanoic acid |
| Exact Mass | 316.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21,22)17(19)20/h21-22H,2-16H2,1H3,(H,19,20) |
| Smiles | CCCCCCCCCCCCCCCCC(C(=O)O)(O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gleditsia Triacanthos (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Turbinata (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Reference:ISBN:9788171360536 - 5. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Reference:ISBN:9780387706375