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    Choline Alfoscerate

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    2D Structure
    Also known as: 2-[[(2r)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium, [(2r)-2,3-dihydroxypropoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid, Ch5, Glycero-3-phosphocholine, Choline-alfoscerate, Schembl157824
    Molecular Formula
    C8H21NO6P+
    Molecular Weight
    258.23  g/mol
    InChI Key
    SUHOQUVVVLNYQR-MRVPVSSYSA-O
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
    2.1.2 InChI
    InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1
    2.1.3 InChI Key
    SUHOQUVVVLNYQR-MRVPVSSYSA-O
    2.1.4 Canonical SMILES
    C[N+](C)(C)CCOP(=O)(O)OCC(CO)O
    2.1.5 Isomeric SMILES
    C[N+](C)(C)CCOP(=O)(O)OC[C@@H](CO)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2-[[(2r)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

    2. [(2r)-2,3-dihydroxypropoxy][2-(trimethylazaniumyl)ethoxy]phosphinic Acid

    3. Ch5

    4. Glycero-3-phosphocholine

    5. Choline-alfoscerate

    6. Schembl157824

    7. O-(l-glycero-3-phospho)choline

    8. Zinc1532714

    9. S4972

    10. C00670

    11. A929212

    12. Q27458810

    13. 2-{[(s)-{[(2r)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-n,n,n-trimethylethanaminium

    2.3 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 258.23 g/mol
    Molecular Formula C8H21NO6P+
    XLogP3-2.3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count8
    Exact Mass258.11064939 g/mol
    Monoisotopic Mass258.11064939 g/mol
    Topological Polar Surface Area96.2 Ų
    Heavy Atom Count16
    Formal Charge1
    Complexity241
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1