1-(11Z-icosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine
PubChem CID: 102515444
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| Compound Synonyms | 1-20:1-2-18:2-phosphatidylethanolamine, phosphatidylethanolamine (1-20:1-2-18:2), 20:1-18:2-PE, 1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine, 1-(11Z-icosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Glycerophosphocholines |
| Deep Smiles | CCCCCCCC/C=CCCCCCCCCCC=O)OC[C@@H]OC=O)CCCCCCC/C=CC/C=CCCCCC)))))))))))))))))))COP=O)OCC[NH3+]))))[O-] |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Glycerophospholipids |
| Classyfire Subclass | Glycerophosphoethanolamines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 962.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-azaniumylethyl [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 13.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H80NO8P |
| Inchi Key | MHGHFPQRNCAGQZ-IHDWCTMISA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 42.0 |
| Synonyms | phosphatidyl ethanolamine, phosphatidylethanolamine |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=CC, CC(=O)OC, COC(C)=O, COP(=O)([O-])OC, C[NH3+] |
| Compound Name | 1-(11Z-icosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine |
| Exact Mass | 769.562 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 769.562 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 770.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,41H,3-11,13,15-16,20,22-40,44H2,1-2H3,(H,47,48)/b14-12-,19-17-,21-18-/t41-/m1/s1 |
| Smiles | CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Glycerophospholipids |
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