9-Hydroxytridecyl docosanoate
PubChem CID: 129824367
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| Compound Synonyms | 9-hydroxytridecyl docosanoate, CHEBI:171736, SOELRCQALJYJGU-UHFFFAOYSA-N, DTXSID101277063, Docosanoic acid, 9-hydroxytridecyl ester, 155758-78-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCC=O)OCCCCCCCCCCCCC))))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of Artocarpus heterophyllus (jackfruit). 9-Hydroxytridecyl docosanoate is found in fruits. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxytridecyl docosanoate |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 14.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H70O3 |
| Inchi Key | SOELRCQALJYJGU-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 33.0 |
| State | Solid |
| Synonyms | 9-Hydroxytridecyl docosanoate, 9-Hydroxytridecyl docosanoic acid, 9-hydroxy-tridecyl docosanoate, 9-hydroxytridecyl docosanoate |
| Substituent Name | Wax monoester skeleton, Fatty alcohol ester, Fatty alcohol, Secondary alcohol, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic acyclic compound |
| Esol Class | Insoluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | 9-Hydroxytridecyl docosanoate |
| Kingdom | Organic compounds |
| Exact Mass | 538.532 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.532 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 538.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H70O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-32-35(37)38-33-29-26-23-22-24-27-31-34(36)30-6-4-2/h34,36H,3-33H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC(CCCC)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Wax monoesters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145