2-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methylpropanenitrile
PubChem CID: 45934451
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| Topological Polar Surface Area | 202.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 28.0 |
| Description | Linustatin is a member of the class of compounds known as cyanogenic glycosides. Cyanogenic glycosides are glycosides in which the aglycone moiety contains a cyanide group. Linustatin is soluble (in water) and a very weakly acidic compound (based on its pKa). Linustatin can be found in a number of food items such as broad bean, plains prickly pear, shea tree, and longan, which makes linustatin a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methylpropanenitrile |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Xlogp | -3.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C16H27NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STZOICDLLWZNHE-UHFFFAOYSA-N |
| Fcsp3 | 0.9375 |
| Rotatable Bond Count | 6.0 |
| Synonyms | Linamarin gentiobioside, Linustatin |
| Compound Name | 2-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methylpropanenitrile |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 409.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 409.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 409.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | 0.07789439999999914 |
| Inchi | InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(11(23)9(21)7(4-19)26-15)27-14-12(24)10(22)8(20)6(3-18)25-14/h6-15,18-24H,3-4H2,1-2H3 |
| Smiles | CC(C)(C#N)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cyanogenic glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all