Stigmasteryl stearate
PubChem CID: 13828744
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Stigmasteryl stearate, SE 29:2/18:0 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | OCCJRXYEZCKHHI-OCEACIFDSA-N |
| Rotatable Bond Count | 23.0 |
| Synonyms | Stearoylstigmasterol, Stigmasterol stearate, Stigmasteryl stearate, Stigmasteryl stearic acid |
| Heavy Atom Count | 49.0 |
| Compound Name | Stigmasteryl stearate |
| Kingdom | Organic compounds |
| Description | Stigmasteryl stearate is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Stigmasteryl stearate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Stigmasteryl stearate can be found in anise, which makes stigmasteryl stearate a potential biomarker for the consumption of this food product. |
| Exact Mass | 678.631 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.631 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 679.2 |
| Database Name | fooddb_chem_all;hmdb_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] octadecanoate |
| Total Atom Stereocenter Count | 9.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Total Bond Stereocenter Count | 1.0 |
| Class | Prenol lipids |
| Inchi | InChI=1S/C47H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h25-27,36-38,40-44H,8-24,28-35H2,1-7H3/b26-25+ |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)/C=C/C(CC)C(C)C)C)C |
| Xlogp | 17.5 |
| Superclass | Lipids and lipid-like molecules |
| Defined Bond Stereocenter Count | 1.0 |
| Subclass | Triterpenoids |
| Taxonomy Direct Parent | Triterpenoids |
| Molecular Formula | C47H82O2 |
- 1. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Source_db:fooddb_chem_all