disodium
PubChem CID: 16219245
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Glycerophosphates |
| Deep Smiles | CCCCCCCC=O)OC[C@@H]OC=O)CCCCCCC)))))))))COP=O)OP=O)O)[O-])))[O-].[Na+].[Na+] |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Glycerophospholipids |
| Classyfire Subclass | Glycero-3-pyrophosphates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 610.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | disodium, [[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl] hydrogen phosphate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H36Na2O11P2 |
| Inchi Key | NSVFKVUKAYAUAV-ZEECNFPPSA-L |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 22.0 |
| Synonyms | diacyglycerol pyrophosphate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, COC(C)=O, COP(=O)([O-])OP(=O)([O-])O, [Na+] |
| Compound Name | disodium, [[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl] hydrogen phosphate |
| Exact Mass | 548.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.153 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 548.4 |
| Gi Absorption | False |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H38O11P2.2Na/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2, , /h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24), , /q, 2*+1/p-2/t17-, , /m1../s1 |
| Smiles | CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)(O)[O-])OC(=O)CCCCCCC.[Na+].[Na+] |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Glycerophospholipids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075