PC(16:0/19:0)
PubChem CID: 52922414
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | PC(16:0/19:0), 1-hexadecanoyl-2-nonadecanoyl-glycero-3-phosphocholine, LMGP01011466, PC(16:0_19:0) |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-3-hexadecanoyloxy-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 15.1 |
| Is Pains | False |
| Molecular Formula | C43H86NO8P |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRHYTKZTKWDSBJ-VQJSHJPSSA-N |
| Fcsp3 | 0.9534883720930232 |
| Rotatable Bond Count | 43.0 |
| Compound Name | PC(16:0/19:0) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 775.609 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 775.609 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 776.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.3648308 |
| Inchi | InChI=1S/C43H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients