Diphosphatidylglycerol
PubChem CID: 644275
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| Compound Synonyms | diphosphatidylglycerol, cardiolipin, (E.coli) |
|---|---|
| Topological Polar Surface Area | 243.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 93.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-[2,3-di(hexadecanoyloxy)propoxy-oxidophosphoryl]oxy-2-hydroxybutyl] 2,3-di(hexadecanoyloxy)propyl phosphate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 26.3 |
| Is Pains | False |
| Molecular Formula | C74H142O17P2-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YATSNUBEGRTJAO-UHFFFAOYSA-L |
| Fcsp3 | 0.945945945945946 |
| Rotatable Bond Count | 79.0 |
| Compound Name | Diphosphatidylglycerol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1364.97 |
| Formal Charge | -2.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1364.97 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 1365.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -19.776862199999997 |
| Inchi | InChI=1S/C74H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-71(76)84-64-69(90-73(78)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)66-88-92(80,81)86-62-61-68(75)63-87-93(82,83)89-67-70(91-74(79)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)65-85-72(77)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h68-70,75H,5-67H2,1-4H3,(H,80,81)(H,82,83)/p-2 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCC(COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients