Glycerol 1,2-di-(9Z-octadecenoate) 3-octadecanoate
PubChem CID: 6182417
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| Compound Synonyms | 113829-10-0, Glycerol 1,2-di-(9Z-octadecenoate) 3-octadecanoate, 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl octadecanoate, 93452-41-6, (9E,9'E)-9-octadecenoic acid, 1,1'-[1-[[(1-oxooctadecyl)oxy]methyl]-1,2-ethanediyl] ester, a,b-Dioleostearin, SCHEMBL1528033, RYNHWWNZNIGDAQ-WGSDILPMSA-N, 1,2-Dioleoyl-3-octadecanoylglycerol, AKOS015911481, 1,2-dio-leoyl-3-stearoyl-rac-glycerol, 1,2-Dielaidoyl-3-Stearoyl-rac-glycerol, PD069337, 1,2-Dioleoyl-3-stearoyl-rac-glycerol, ~99%, Glycerol 1-octadecanoate 2,3-di-(9E-octadecenoate), 9-Octadecenoic acid(9Z)-,1,1'-[1-[[(1-oxooctadecyl)oxy]methyl]-1,2-ethanediyl]ester |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Triacylglycerols |
| Deep Smiles | CCCCCCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCC/C=C/CCCCCCCC)))))))))))))))))))COC=O)CCCCCCC/C=C/CCCCCCCC |
| Heavy Atom Count | 63.0 |
| Classyfire Class | Glycerolipids |
| Description | Minor component of sunflower oil and other vegetable oils. Glycerol 1,2-di-(9Z-octadecenoate) 3-octadecanoate is found in fats and oils. |
| Classyfire Subclass | Triradylcglycerols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl octadecanoate |
| Class | Glycerolipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 23.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triradylcglycerols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C57H106O6 |
| Inchi Key | RYNHWWNZNIGDAQ-WGSDILPMSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 54.0 |
| State | Liquid |
| Synonyms | 1,2-Dioleoyl-3-octadecanoylglycerol, a,b-Dioleostearin, Glycerol 1-octadecanoate 2,3-di-(9E-octadecenoate), Glycerol 1,2-di-(9Z-octadecenoic acid) 3-octadecanoic acid, 1-[(9E)-Octadec-9-enoyloxy]-3-(octadecanoyloxy)propan-2-yl (9E)-octadec-9-enoic acid, stearo-oleolinolein, stearodiolein |
| Substituent Name | Triacyl-sn-glycerol, Tricarboxylic acid or derivatives, Fatty acid ester, Fatty acyl, Carboxylic acid ester, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Insoluble |
| Functional Groups | C/C=C/C, COC(C)=O |
| Compound Name | Glycerol 1,2-di-(9Z-octadecenoate) 3-octadecanoate |
| Kingdom | Organic compounds |
| Exact Mass | 886.799 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 886.799 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 887.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,30,54H,4-24,26,29,31-53H2,1-3H3/b28-25+,30-27+ |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triacylglycerols |
| Np Classifier Superclass | Glycerolipids |
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