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    Beta Glucan

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    2D Structure
    Also known as: 9051-97-2, 9012-72-0, (2s,3r,4s,5r,6r)-2-[(2r,3r,4r,5s)-3,5-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxy-4-[(2s,3r,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol, .beta.-d-glucan, (1?3)-, Yg30829, B-d-glucan-from yeast (saccharomyces cerevisiae)
    Molecular Formula
    C18H32O14
    Molecular Weight
    472.4  g/mol
    InChI Key
    SPMCUTIDVYCGCK-IIIGWGBSSA-N
    (2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5S)-3,5-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-{[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,5-diol is a natural product found in Avena sativa with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-3,5-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
    2.1.2 InChI
    InChI=1S/C18H32O14/c19-2-9-6(22)1-7(23)17(29-9)32-16-13(26)11(4-21)30-18(14(16)27)31-15-8(24)5-28-10(3-20)12(15)25/h6-27H,1-5H2/t6-,7+,8-,9+,10+,11+,12+,13+,14+,15+,16-,17-,18-/m0/s1
    2.1.3 InChI Key
    SPMCUTIDVYCGCK-IIIGWGBSSA-N
    2.1.4 Canonical SMILES
    C1C(C(OC(C1O)OC2C(C(OC(C2O)OC3C(COC(C3O)CO)O)CO)O)CO)O
    2.1.5 Isomeric SMILES
    C1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](CO[C@@H]([C@H]3O)CO)O)CO)O)CO)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 9051-97-2

    2. 9012-72-0

    3. (2s,3r,4s,5r,6r)-2-[(2r,3r,4r,5s)-3,5-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxy-4-[(2s,3r,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol

    4. .beta.-d-glucan, (1?3)-

    5. Yg30829

    6. B-d-glucan-from Yeast (saccharomyces Cerevisiae)

    2.3 Create Date
    2013-05-17
    3 Chemical and Physical Properties
    Molecular Weight 472.4 g/mol
    Molecular Formula C18H32O14
    XLogP3-4.3
    Hydrogen Bond Donor Count9
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count7
    Exact Mass472.17920569 g/mol
    Monoisotopic Mass472.17920569 g/mol
    Topological Polar Surface Area228 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity582
    Isotope Atom Count0
    Defined Atom Stereocenter Count13
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1