2-Methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}butanenitrile
PubChem CID: 4479452
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| Compound Synonyms | 2-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}butanenitrile |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 29.0 |
| Description | Isolated from flaxseed meal. Neolinustatin is found in many foods, some of which are yardlong bean, european cranberry, hyssop, and macadamia nut. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutanenitrile |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Xlogp | -3.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C17H29NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WOSYVGNDRYBQCQ-UHFFFAOYSA-N |
| Fcsp3 | 0.9411764705882352 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | Neolinustatin |
| Compound Name | 2-Methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}butanenitrile |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 423.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 423.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 423.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | 0.06952700000000017 |
| Inchi | InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3 |
| Smiles | CCC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)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