[(2R)-2-hydroxy-3-[(E)-octadec-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID: 10097751
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-2-hydroxy-3-[(E)-octadec-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C26H54NO6P |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEEMBWYZIJABCR-QJASNXPTSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -0.323 |
| Rotatable Bond Count | 25.0 |
| Logd | 1.598 |
| Compound Name | [(2R)-2-hydroxy-3-[(E)-octadec-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 507.369 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 507.369 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 507.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.2247966 |
| Inchi | InChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h10-11,26,28H,5-9,12-25H2,1-4H3/b11-10+/t26-/m1/s1 |
| Smiles | CCCCCC/C=C/CCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients