9,10,13-Trihydroxystearic acid
PubChem CID: 45359277
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| Compound Synonyms | 9,10,13-trihydroxystearic acid, 9,10,13-trihydroxyoctadecanoic acid, 9,10,13-trihydroxy-Octadecanoic acid, Octadecanoic acid, 9,10,13-trihydroxy-, SCHEMBL1143945, 9,10,13-Trihydroxystearinsaure, CHEBI:156190, DTXSID901294215, LMFA01050537, 50439-74-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydroxy fatty acids, Other Octadecanoids |
| Deep Smiles | CCCCCCCCCCCCCCCCCC=O)O)))))))))O))O))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of Phaseolus vulgaris (kidney bean) roots. 9,10,13-Trihydroxystearic acid is found in yellow wax bean and green bean. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,10,13-trihydroxyoctadecanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H36O5 |
| Inchi Key | CDWBHGXGXFTKRD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | 9,10,13-Trihydroxystearic acid, 9,10,13-trihydroxyoctadecanoic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | 9,10,13-Trihydroxystearic acid |
| Exact Mass | 332.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 332.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H36O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23) |
| Smiles | CCCCCC(CCC(C(CCCCCCCC(=O)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 Phaseolus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729