Zeaxanthin-palmitate
PubChem CID: 87758815
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| Compound Synonyms | Zeaxanthin-palmitate, SCHEMBL4977068 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 18.8 |
| Is Pains | False |
| Molecular Formula | C56H86O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEKJJRRGLJWOGC-BXMXIECFSA-N |
| Fcsp3 | 0.5892857142857143 |
| Rotatable Bond Count | 26.0 |
| Compound Name | Zeaxanthin-palmitate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 806.658 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 806.658 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 807.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 9.0 |
| Esol | -14.979566199999997 |
| Inchi | InChI=1S/C56H86O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-35-54(58)59-51-41-49(7)53(56(10,11)43-51)39-37-47(5)34-28-32-45(3)30-26-25-29-44(2)31-27-33-46(4)36-38-52-48(6)40-50(57)42-55(52,8)9/h25-34,36-39,50-51,57H,12-24,35,40-43H2,1-11H3/b26-25+,31-27+,32-28+,38-36+,39-37+,44-29+,45-30+,46-33+,47-34+/t50-,51-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C)C |
| Defined Bond Stereocenter Count | 9.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients