Neolinustatin
Basic information
- CAS
72229-42-6- Standard SMILES
CC[C@](C)(C#N)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
WOSYVGNDRYBQCQ-BARGLTKPSA-N- Molecular formula
- C17H29NO11
- Average molar mass
- 423.4 g/mol
- Monoisotopic mass
- 423.17406074
Overview
Neolinustatin is a cyanogenic glycoside.
Names & identifiers
- Preferred name
- Neolinustatin
- IUPAC
- (2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutanenitrile
- English name
- NEOLINUSTATIN
- Molecular formula
- C17H29NO11
- Molecular weight
- 423.42
Names & synonyms
Neolinustatin72229-42-6DTXSID90992960Butanenitrile, 2-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methyl-, (R)-(2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-butanenitrile(2R)-2-methyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-butanenitrileRefChem:165275DTXCID801420023(2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutanenitrile(R)-2-Methyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)butanenitrile(2R)-2-((6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methylbutanenitrile(2R)-2-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-2-methylbutanenitrile
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Properties
Computed structural properties
- XLogP
- -3.3
- Topological polar surface area
- 202 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 585
Physicochemical properties
- Melting point
- 190 · 190~192℃
- Boiling point
- 705.6 · 705.6±60.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- pka
- 12.7 · 12.70±0.70(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Applications
UsesNeolinustatin is a cyanogenic glycoside that can be isolated from flaxseeds[1].
Additional notes
DefinitionChEBI: Neolinustatin is a cyanogenic glycoside.
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Compound notes
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