Stigmasteryl stearate
PubChem CID: 13828744
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| Compound Synonyms | Stigmasteryl stearate, SE 29:2/18:0 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| 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 |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 17.5 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Triterpenoids |
| Molecular Formula | C47H82O2 |
| Inchi Key | OCCJRXYEZCKHHI-OCEACIFDSA-N |
| Rotatable Bond Count | 23.0 |
| Synonyms | Stearoylstigmasterol, Stigmasterol stearate, Stigmasteryl stearate, Stigmasteryl stearic acid |
| Compound Name | Stigmasteryl stearate |
| Kingdom | Organic compounds |
| Exact Mass | 678.631 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 678.631 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 679.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| 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 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Source_db:fooddb_chem_all