Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside)
PubChem CID: 157009926
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| Compound Synonyms | Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside) |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | JCLYMCVRBRHEHI-OEBCYWCUSA-N |
| Rotatable Bond Count | 25.0 |
| Synonyms | 6-O-ACYL-BETA-D-PALMITOYL-BETA-SITOSTEROL |
| Heavy Atom Count | 58.0 |
| Compound Name | Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside) |
| Description | Sitosterol 3-o-(6'-o-palmitoyl-beta-d-glucoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Sitosterol 3-o-(6'-o-palmitoyl-beta-d-glucoside) can be found in fig, which makes sitosterol 3-o-(6'-o-palmitoyl-beta-d-glucoside) a potential biomarker for the consumption of this food product. |
| Exact Mass | 814.669 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 814.669 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 815.3 |
| 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 hexadecanoate |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37-,39+,40+,41-,42?,43?,44-,46-,47+,48-,49-,50+,51-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=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 | 15.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C51H90O7 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all