Oleopalmitostearin
PubChem CID: 6850730
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| Compound Synonyms | Oleopalmitostearin |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 62.0 |
| Description | Oleopalmitostearin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Oleopalmitostearin can be found in cocoa bean, which makes oleopalmitostearin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 962.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-hexadecanoyloxy-2-[(Z)-2-oxononadec-10-enoxy]propyl] octadecanoate |
| Nih Violation | True |
| Class | Glycerolipids |
| Xlogp | 22.9 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Triradylcglycerols |
| Molecular Formula | C56H106O6 |
| Inchi Key | JOHGUOMDFLEFNX-RFBIWTDZSA-N |
| Rotatable Bond Count | 54.0 |
| Synonyms | 1-Palmito-3-stearo-2-olein, 1-Palmitoyl-2-oleoyl-3-stearin, 2-Oleo-3-palmito-1-stearin, 2-Oleo-3-stearo-1-palmitin, 2-Oleopalmitostearin, Cocoa butter substitute from palm oil, Cocoa butter substitute primarily from palm oil, Olein, 1-palmito-3-stearo-2-, Stearin, 2-oleo-3-palmito-1-, 3-(Hexadecanoyloxy)-2-{[(10Z)-2-oxononadec-10-en-1-yl]oxy}propyl octadecanoic acid |
| Compound Name | Oleopalmitostearin |
| Kingdom | Organic compounds |
| Exact Mass | 874.799 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 874.799 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 875.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C56H106O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(57)50-60-54(51-61-55(58)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3)52-62-56(59)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,54H,4-24,26,28-52H2,1-3H3/b27-25- |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OCC(=O)CCCCCCC/C=C\CCCCCCCC |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Alkyldiacylglycerols |
- 1. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all