Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside)
PubChem CID: 157009927
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| Compound Synonyms | Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside) |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | WHXVFRBDLSVIIH-XBNMDIBASA-N |
| Rotatable Bond Count | 27.0 |
| Synonyms | 6-O-ACYL-BETA-D-STEARYL-BETA-SITOSTEROL |
| Heavy Atom Count | 60.0 |
| Compound Name | Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside) |
| Description | Sitosterol 3-o-(6'-o-stearyl-beta-d-glucoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Sitosterol 3-o-(6'-o-stearyl-beta-d-glucoside) can be found in fig, which makes sitosterol 3-o-(6'-o-stearyl-beta-d-glucoside) a potential biomarker for the consumption of this food product. |
| Exact Mass | 842.7 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 842.7 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 843.3 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(3S,8S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C53H94O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h27,37-39,41-46,48-51,55-57H,8-26,28-36H2,1-7H3/t38-,39-,41+,42+,43-,44?,45?,46-,48-,49+,50-,51-,52+,53-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CCC5[C@@H]4CC=C3C2)[C@H](C)CC[C@@H](CC)C(C)C)C)C)O)O)O |
| Xlogp | 16.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C53H94O7 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all