threo-9,10-Dihydroxystearic acid
PubChem CID: 12235228
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | threo-9,10-Dihydroxystearic acid, 2391-05-1, Threo-9,10-dihydroxyoctadecanoic acid, (9R,10R)-9,10-Dihydroxyoctadecanoic acid, UNII-SQL1V605V5, 9,10-Dihydroxystearic acid, threo-, rac threo-9,10-Dihydroxystearic Acid, SQL1V605V5, D8539_SIGMA, Octadecanoic acid, 9,10-dihydroxy-, threo-, Octadecanoic acid, 9,10-dihydroxy-, (R*,R*)-, Octadecanoic acid, 9,10-dihydroxy-, (9R,10R)-rel-, CHEBI:229813, LMFA01050527, (9R,10R)-Dihydroxyoctadecanoic acid, FT27576, CS-0808982, C08314, G83340, rel-(9R,10R)-9,10-Dihydroxyoctadecanoic acid, Q27289346, (9R,10R)-rel-9,10-Dihydroxyoctadecanoic acid, trans-9,10-Dihydroxystearic acid |
|---|---|
| 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 | Other Octadecanoids |
| Deep Smiles | CCCCCCCC[C@H][C@@H]CCCCCCCC=O)O)))))))))O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 255.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9R,10R)-9,10-dihydroxyoctadecanoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VACHUYIREGFMSP-IAGOWNOFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9444444444444444 |
| Logs | -3.606 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.43 |
| Synonyms | (9s,10r)-9,10-dihydroxystearic-acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | threo-9,10-Dihydroxystearic acid |
| Prediction Hob Swissadme | 0.0 |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9843883999999994 |
| Inchi | InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m1/s1 |
| Smiles | CCCCCCCC[C@H]([C@@H](CCCCCCCC(=O)O)O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Octadecanoids |
- 1. Outgoing r'ship
FOUND_INto/from Evodia Rutaecarpa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lilium Hansonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Shorea Uliginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sonchus Microcarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Strychnos Diplotricha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all