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    Sphingomyelins

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Glycolipids, Einecs 286-097-2, Sphingomyelin (egg), Unii-25we4jc35o, 25we4jc35o, Ccris 7516
    Molecular Formula
    C24H50N2O6P+
    Molecular Weight
    493.6  g/mol
    InChI Key
    LRYZPFWEZHSTHD-HEFFAWAOSA-O
    Any compound containing one or more monosaccharide residues bound by a glycosidic linkage to a hydrophobic moiety such as an acylglycerol (see GLYCERIDES), a sphingoid, a ceramide (CERAMIDES) (N-acylsphingoid) or a prenyl phosphate. (From IUPAC's webpage)
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
    2.1.2 InChI
    InChI=1S/C24H49N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)23(25-22-27)21-32-33(29,30)31-20-19-26(2,3)4/h17-18,22-24,28H,5-16,19-21H2,1-4H3,(H-,25,27,29,30)/p+1/b18-17+/t23-,24+/m0/s1
    2.1.3 InChI Key
    LRYZPFWEZHSTHD-HEFFAWAOSA-O
    2.1.4 Canonical SMILES
    CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)NC=O)O
    2.1.5 Isomeric SMILES
    CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC=O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Glycolipid

    2. Glycolipids

    3. Sphingomyelin

    2.2.2 Depositor-Supplied Synonyms

    1. Glycolipids

    2. Einecs 286-097-2

    3. Sphingomyelin (egg)

    4. Unii-25we4jc35o

    5. 25we4jc35o

    6. Ccris 7516

    2.3 Create Date
    2009-08-28
    3 Chemical and Physical Properties
    Molecular Weight 493.6 g/mol
    Molecular Formula C24H50N2O6P+
    XLogP35
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count22
    Exact Mass493.34064932 g/mol
    Monoisotopic Mass493.34064932 g/mol
    Topological Polar Surface Area105 Ų
    Heavy Atom Count33
    Formal Charge1
    Complexity554
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1