L-a-Phosphatidylinositol-from Soy bean
PubChem CID: 44134894
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| Compound Synonyms | SCHEMBL13481420, L-a-Phosphatidylinositol - from Soy bean, PI 18:0_18:0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Glycerophosphoinositols |
| Deep Smiles | CCCCCCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCCCCCCCCCCCC)))))))))))))))))))COP=O)OCCO)CO)CCC6O))O))O))))))O |
| Heavy Atom Count | 59.0 |
| Classyfire Class | Glycerophospholipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Glycerophosphoinositols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate |
| Class | Glycerophospholipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 12.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Glycerophosphoinositols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H87O13P |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | FQZQXPXKJFOAGE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 42.0 |
| Synonyms | L-a-PHOSPHATIDYLINOSITOL, L-Α-phosphatidylinositol, phosphatidyl inositol, phosphatidylinositol |
| Esol Class | Insoluble |
| Functional Groups | CO, COC(C)=O, COP(=O)(O)OC |
| Compound Name | L-a-Phosphatidylinositol-from Soy bean |
| Kingdom | Organic compounds |
| Exact Mass | 866.588 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 866.588 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 867.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C45H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54) |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Phosphatidylinositols |
| Np Classifier Superclass | Glycerophospholipids |
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