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    Technical details about (alphaS)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile, learn more about the structure, uses, toxicity, action, side effects and more

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    (alphaS)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile

    ANALYTICAL SOLUTION(s)

    PharmaCompass

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    2D Structure
    1. Also known as: 499-20-7, (s)-(beta-d-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile, (s)-4-hydroxymandelonitrile beta-d-glucoside, P5999iy65c, (2s)-2-(4-hydroxyphenyl)-2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile, C14h17no7
    Molecular Formula
    C14H17NO7
    Molecular Weight
    311.29  g/mol
    InChI Key
    NVLTYOJHPBMILU-YOVYLDAJSA-N
    FDA UNII
    P5999IY65C
    dhurrin is a natural product found in Campylospermum flavum, Ostrya virginiana, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
    2.1.2 InChI
    InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1
    2.1.3 InChI Key
    NVLTYOJHPBMILU-YOVYLDAJSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)O
    2.1.5 Isomeric SMILES
    C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    P5999IY65C
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 499-20-7

    2. (s)-(beta-d-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile

    3. (s)-4-hydroxymandelonitrile Beta-d-glucoside

    4. P5999iy65c

    5. (2s)-2-(4-hydroxyphenyl)-2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile

    6. C14h17no7

    7. (2s)-(beta-d-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile

    8. (alphas)-alpha-(beta-d-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile

    9. Unii-p5999iy65c

    10. Einecs 207-878-6

    11. Dhurrin [mi]

    12. Schembl50174

    13. Dhurrin, >=95% (hplc)

    14. Chebi:27826

    15. Dtxsid90198142

    16. 1e55

    17. Zinc4096638

    18. Mfcd18632527

    19. (s)-4-hydroxymandelonitrile-beta-d-glucoside

    20. C05143

    21. P-hydroxy-s-mandelonitrile-beta-d-glucopyranoside

    22. (s)-p-hydroxymandelnitrile-beta-d-glucopyranoside

    23. Q908811

    24. Beta-d-glucopyranosyloxy-(s)-p-hydroxymandelonitrile

    25. .beta.-d-glucopyranosyloxy-l-p-hydroxymandelonitrile

    26. Benzeneacetonitrile, Alpha-(beta-d-glucopyranosyloxy)-4-hydroxy-, (alphas)-

    27. (.alpha.s)-.alpha.-(.beta.-d-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile

    28. (2s)-2-(4-hydroxyphenyl)-2-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]acetonitrile

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 311.29 g/mol
    Molecular Formula C14H17NO7
    XLogP3-0.9
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count4
    Exact Mass311.10050188 g/mol
    Monoisotopic Mass311.10050188 g/mol
    Topological Polar Surface Area143 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity403
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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