9,14-Dihydroxyoctadecanoic acid
PubChem CID: 5312768
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| Compound Synonyms | 9,14-dihydroxyoctadecanoic acid, 9,14-dihydroxy-octadecanoic acid, 65370-66-3, 9,14-Dihydroxystearinsaure, SCHEMBL2017784, DTXSID40415593, CHEBI:185540, LMFA02000176 |
|---|---|
| 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, Other Octadecanoids |
| Deep Smiles | CCCCCCCCCCCCCCCCCC=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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,14-dihydroxyoctadecanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H36O4 |
| Inchi Key | UHSVJNCEYVVOCB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | 9,14-dihydroxyoctadecanoic, 9,14-dihydroxyoctadecanoic-acid, octadecanoic acid, 9,14-dihydroxy |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | 9,14-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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H36O4/c1-2-3-11-16(19)13-9-10-14-17(20)12-7-5-4-6-8-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22) |
| Smiles | CCCCC(CCCCC(CCCCCCCC(=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, Octadecanoids |
- 1. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279