Trilinoleoylglycerol
PubChem CID: 129661791
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| Compound Synonyms | Trilinoleoylglycerol |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6Z,9Z,29Z,32Z)-19,20-dihydroxy-19-(hydroxymethyl)-20-[(9Z,12Z)-octadeca-9,12-dienoyl]octatriaconta-6,9,29,32-tetraene-18,21-dione |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 17.7 |
| Is Pains | False |
| Molecular Formula | C57H98O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQJZBBWLFCKZON-BBWANDEASA-N |
| Fcsp3 | 0.7368421052631579 |
| Rotatable Bond Count | 47.0 |
| Compound Name | Trilinoleoylglycerol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 878.736 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 878.736 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 879.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -13.328710999999995 |
| Inchi | InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-53(59)56(62,52-58)57(63,54(60)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)55(61)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30,58,62-63H,4-15,22-24,31-52H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27- |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCC(=O)C(O)(C(O)(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO |
| Defined Bond Stereocenter Count | 6.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients