2-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 76130612
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| Topological Polar Surface Area | 99.4 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Description | Sitosterol beta-d-glucoside 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. Sitosterol beta-d-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Sitosterol beta-d-glucoside can be found in pomegranate, which makes sitosterol beta-d-glucoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 8.6 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Stigmastanes and derivatives |
| Molecular Formula | C35H62O6 |
| Inchi Key | YITHQYDRZAVJHB-UHFFFAOYSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | Sitosterol b-D-glucoside, Sitosterol β-D-glucoside |
| Compound Name | 2-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Kingdom | Organic compounds |
| Exact Mass | 578.455 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 578.455 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 578.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C35H62O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h20-33,36-39H,7-19H2,1-6H3 |
| Smiles | CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Stigmastanes and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all