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    Safingol

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Dl-threo-dihydrosphingosine, 2304-75-8, 6036-86-8, Dihydrosphingosine, Dl-threo dihydrosphingosine, D-threo-dihydrosphingosine
    Molecular Formula
    C18H39NO2
    Molecular Weight
    301.5  g/mol
    InChI Key
    OTKJDMGTUTTYMP-QZTJIDSGSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3R)-2-aminooctadecane-1,3-diol
    2.1.2 InChI
    InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18-/m1/s1
    2.1.3 InChI Key
    OTKJDMGTUTTYMP-QZTJIDSGSA-N
    2.1.4 Canonical SMILES
    CCCCCCCCCCCCCCCC(C(CO)N)O
    2.1.5 Isomeric SMILES
    CCCCCCCCCCCCCCC[C@H]([C@@H](CO)N)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 2-aminooctadecane-1,3-diol

    2. Dihydrosphingosine

    3. Erythro-d-sphinganine

    4. Safingol

    5. Safingol Hydrochloride

    6. Safingol, ((r*,s*)-(+-))-isomer

    7. Safingol, (r-(r*,r*))-isomer

    8. Safingol, (s-(r*,s*))-isomer

    9. Saginfol

    10. Spc 100270

    11. Spc-100270

    12. Sphinganine

    13. Threo-dihydrosphingosine

    2.2.2 Depositor-Supplied Synonyms

    1. Dl-threo-dihydrosphingosine

    2. 2304-75-8

    3. 6036-86-8

    4. Dihydrosphingosine

    5. Dl-threo Dihydrosphingosine

    6. D-threo-dihydrosphingosine

    7. 73938-69-9

    8. 3102-56-5

    9. Dl-erythro-1,3-dihydroxy-2-aminooctadecane

    10. Schembl3509781

    11. Zinc8216386

    12. Hsci1_000011

    13. Akos024458630

    14. Spc-100580

    15. J-009299

    2.3 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 301.5 g/mol
    Molecular Formula C18H39NO2
    XLogP35.8
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count16
    Exact Mass301.298079487 g/mol
    Monoisotopic Mass301.298079487 g/mol
    Topological Polar Surface Area66.5 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity200
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Enzyme Inhibitors

    Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)