Glyceride-1,3-dipalmito-2-sorbate
PubChem CID: 6438900
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| Compound Synonyms | Glyceryl pps, Glyceryl 1,3-dipalmito-2-sorbate, 65236-61-5, Glyceride-1,3-dipalmito-2-sorbate, [3-hexadecanoyloxy-2-[(2E,4E)-hexa-2,4-dienoyl]oxypropyl] hexadecanoate, Hexadecanoic acid, 2-((1-oxo-2,4-hexadienyl)oxy)-1,3-propanediyl ester, (E,E)- |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-hexadecanoyloxy-2-[(2E,4E)-hexa-2,4-dienoyl]oxypropyl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 16.1 |
| Molecular Formula | C41H74O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGURWSODMXQXAF-NBSTZDJGSA-N |
| Fcsp3 | 0.8292682926829268 |
| Logs | -6.751 |
| Rotatable Bond Count | 38.0 |
| Logd | 5.061 |
| Compound Name | Glyceride-1,3-dipalmito-2-sorbate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.549 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.549 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 663.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -11.573229400000002 |
| Inchi | InChI=1S/C41H74O6/c1-4-7-10-12-14-16-18-20-22-24-26-28-31-33-39(42)45-36-38(47-41(44)35-30-9-6-3)37-46-40(43)34-32-29-27-25-23-21-19-17-15-13-11-8-5-2/h6,9,30,35,38H,4-5,7-8,10-29,31-34,36-37H2,1-3H3/b9-6+,35-30+ |
| Smiles | CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)/C=C/C=C/C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Thesioides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Urtica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients