[2-hydroxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate
PubChem CID: 5317748
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-hydroxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.6 |
| Molecular Formula | C39H64O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSOPGAYUGBZWHL-NWUVBWGCSA-N |
| Fcsp3 | 0.6410256410256411 |
| Logs | -3.498 |
| Rotatable Bond Count | 32.0 |
| Logd | 6.03 |
| Compound Name | [2-hydroxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.475 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.475 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 612.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -8.836203200000002 |
| Inchi | InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5+,8-6+,13-11+,14-12+,19-17+,20-18+ |
| Smiles | CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 6.0 |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients