Stigmastanediol
PubChem CID: 58897707
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| Compound Synonyms | Stigmastanediol, SCHEMBL14490138 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Description | Stigmastanediol belongs to stigmastanes and derivatives class of compounds. Those are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Stigmastanediol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Stigmastanediol can be found in oat, which makes stigmastanediol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 8.7 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Stigmastanes and derivatives |
| Molecular Formula | C29H52O2 |
| Inchi Key | MJZYBROJFJAPOE-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| Compound Name | Stigmastanediol |
| Kingdom | Organic compounds |
| Exact Mass | 432.397 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 432.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 432.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C29H52O2/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-13-17-29(31)18-22(30)12-16-28(29,6)26(23)14-15-27(24,25)5/h19-26,30-31H,7-18H2,1-6H3 |
| Smiles | CCC(CCC(C)C1CCC2C1(CCC3C2CCC4(C3(CCC(C4)O)C)O)C)C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Stigmastanes and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all