[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
PubChem CID: 13828742
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| Compound Synonyms | SE 29:2/16:0, CHEBI:195183 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | OHLDETMXEXJUDZ-WCWDXBQESA-N |
| Rotatable Bond Count | 21.0 |
| Synonyms | Palmitoylstigmasterol, Stigmasterol palmitate, Stigmasteryl hexadecanoate, Stigmasteryl palmitate |
| Heavy Atom Count | 47.0 |
| Compound Name | [17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate |
| Description | Isolated from fennel (Foeniculum vulgare) roots and seeds. Stigmasteryl palmitate is found in fennel, herbs and spices, and anise. |
| Exact Mass | 650.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.6 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 651.1 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3/b24-23+ |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)/C=C/C(CC)C(C)C)C)C |
| Xlogp | 16.5 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C45H78O2 |
- 1. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Source_db:fooddb_chem_all