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    Chemistry

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    Also known as: Borogluconate, 87-46-7, X8p2sy4y7v, (2r,3r)-2,3-dihydroxy-3-((4s,5r)-2-hydroxy-5-(hydroxymethyl)-1,3,2-dioxaborolan-4-yl)propanoic acid, Unii-x8p2sy4y7v, Starbld0036467
    Molecular Formula
    C6H11BO8
    Molecular Weight
    221.96  g/mol
    InChI Key
    KJEUMRLAKARHEP-TXICZTDVSA-N
    FDA UNII
    X8P2SY4Y7V
    X8P2SY4Y7V
    1 2D Structure

    X8P2SY4Y7V

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3R)-2,3-dihydroxy-3-[(4S,5R)-2-hydroxy-5-(hydroxymethyl)-1,3,2-dioxaborolan-4-yl]propanoic acid
    2.1.2 InChI
    InChI=1S/C6H11BO8/c8-1-2-5(15-7(13)14-2)3(9)4(10)6(11)12/h2-5,8-10,13H,1H2,(H,11,12)/t2-,3-,4-,5-/m1/s1
    2.1.3 InChI Key
    KJEUMRLAKARHEP-TXICZTDVSA-N
    2.1.4 Canonical SMILES
    B1(OC(C(O1)C(C(C(=O)O)O)O)CO)O
    2.1.5 Isomeric SMILES
    B1(O[C@@H]([C@@H](O1)[C@@H]([C@H](C(=O)O)O)O)CO)O
    2.2 Other Identifiers
    2.2.1 UNII
    X8P2SY4Y7V
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Borogluconate

    2. Borogluconate, Calcium Salt

    3. Calcium Borogluconate

    2.3.2 Depositor-Supplied Synonyms

    1. Borogluconate

    2. 87-46-7

    3. X8p2sy4y7v

    4. (2r,3r)-2,3-dihydroxy-3-((4s,5r)-2-hydroxy-5-(hydroxymethyl)-1,3,2-dioxaborolan-4-yl)propanoic Acid

    5. Unii-x8p2sy4y7v

    6. Starbld0036467

    7. Boricum Gluconicum

    8. Borogluconate [who-dd]

    9. D-gluconic Acid, Cyclic 4,5-ester With Boric Acid (h3bo3)

    10. Dtxsid001018983

    11. 4-o,5-o-(hydroxyboranediyl)-d-gluconic Acid

    12. Q27293687

    2.4 Create Date
    2014-04-09
    3 Chemical and Physical Properties
    Molecular Weight 221.96 g/mol
    Molecular Formula C6H11BO8
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count4
    Exact Mass222.0546975 g/mol
    Monoisotopic Mass222.0546975 g/mol
    Topological Polar Surface Area137 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity235
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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