3-Methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
PubChem CID: 4479450
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ZINC00897474 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 18.0 |
| Description | Epiheterodendrin 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. Epiheterodendrin is soluble (in water) and a very weakly acidic compound (based on its pKa). Epiheterodendrin can be found in barley, which makes epiheterodendrin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Xlogp | -0.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C11H19NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQWWASNOGSDPRL-UHFFFAOYSA-N |
| Fcsp3 | 0.9090909090909092 |
| Rotatable Bond Count | 4.0 |
| Synonyms | Dihydroacacipetalin, Epiheterodendrin, Heterodendrin |
| Compound Name | 3-Methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 261.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 261.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 261.269 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -0.25719879999999984 |
| Inchi | InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3 |
| Smiles | CC(C)C(C#N)OC1C(C(C(C(O1)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cyanogenic glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rhodiola Sacra (Plant) Rel Props:Source_db:cmaup_ingredients