[(2S)-3-hexadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] nonadecanoate
PubChem CID: 157010351
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-3-hexadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] nonadecanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 21.7 |
| Is Pains | False |
| Molecular Formula | C56H100O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLEBZIDXBSPVEI-JILJDNAASA-N |
| Fcsp3 | 0.8035714285714286 |
| Rotatable Bond Count | 51.0 |
| Compound Name | [(2S)-3-hexadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] nonadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 868.752 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 868.752 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 869.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -15.510141999999998 |
| Inchi | InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,35,38,53H,4-7,9-10,12-16,18-19,21-25,27,29-34,36-37,39-52H2,1-3H3/b11-8-,20-17-,28-26-,38-35-/t53-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients