1,2,3-Tri[trans-6-octadecenoyl]glycerol
PubChem CID: 5810914
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| Compound Synonyms | Tripetroselaidin, 35017-28-8, Tripetroselinin, 1,2,3-TRI[TRANS-6-OCTADECENOYL]GLYCEROL, 2,3-bis[[(E)-octadec-6-enoyl]oxy]propyl (E)-octadec-6-enoate, Tripetroselaidin, >=99%, (E,E,E)-6-Octadecenoic Acid 1,2,3-Propanetriyl Ester, Tri-trans-6-octadecenoin |
|---|---|
| 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 | CCCCCCCCCCC/C=C/CCCCC=O)OCCOC=O)CCCC/C=C/CCCCCCCCCCC))))))))))))))))))))COC=O)CCCC/C=C/CCCCCCCCCCC |
| Heavy Atom Count | 63.0 |
| Classyfire Class | Glycerolipids |
| Description | Constituent of some Umbelliferae seed oils, e.g. parsley (Petroselinum) subspecies Tripetroselinin is found in herbs and spices. |
| Classyfire Subclass | Triradylcglycerols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-bis[[(E)-octadec-6-enoyl]oxy]propyl (E)-octadec-6-enoate |
| Class | Glycerolipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 22.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triradylcglycerols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C57H104O6 |
| Inchi Key | SEMJUQWPYRYUOY-GMHCBVOVSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 53.0 |
| State | Solid |
| Synonyms | 1,2,3-Tri(cis-6-octadecenoyl)glycerol, Glycerol Cis-6-octadecenoate, Glyceryl tripetroselinate, Tripetroselinin, Glycerol cis-6-octadecenoate, 1,3-Bis[(6E)-octadec-6-enoyloxy]propan-2-yl (6E)-octadec-6-enoic acid, tripetroselinin |
| 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 | 1,2,3-Tri[trans-6-octadecenoyl]glycerol |
| Kingdom | Organic compounds |
| Exact Mass | 884.783 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 884.783 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 885.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C57H104O6/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/h34-39,54H,4-33,40-53H2,1-3H3/b37-34+,38-35+,39-36+ |
| Smiles | CCCCCCCCCCC/C=C/CCCCC(=O)OCC(OC(=O)CCCC/C=C/CCCCCCCCCCC)COC(=O)CCCC/C=C/CCCCCCCCCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triacylglycerols |
| Np Classifier Superclass | Glycerolipids |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:ISBN:9788171360536