[(2R)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID: 163036346
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate |
| Prediction Hob | 1.0 |
| Xlogp | 11.6 |
| Molecular Formula | C40H75O10P |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATBOMIWRCZXYSZ-BFZCKTPESA-N |
| Fcsp3 | 0.85 |
| Logs | -2.691 |
| Rotatable Bond Count | 40.0 |
| Logd | 3.571 |
| Compound Name | [(2R)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 746.51 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 746.51 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 747.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -9.170924800000002 |
| Inchi | InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/b13-11-,18-17-/t37-,38-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uvaria Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients