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    Tocotrienol

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 262Xls

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    2D Structure
    Also known as: 6829-55-6, 0867i0n41v, 2-methyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol, Tocotrienols, (r)-3,4-dihydro-2-methyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2h-1-benzopyran-6-ol, Ccris 7711
    Molecular Formula
    C26H38O2
    Molecular Weight
    382.6  g/mol
    InChI Key
    GJJVAFUKOBZPCB-ZGRPYONQSA-N
    FDA UNII
    0867I0N41V
    Natural analogs of TOCOPHEROLS exhibiting antioxidant activity. These tocol derivatives and isomers contain a benzopyran ring and an unsaturated isoprenoid side chain.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
    2.1.2 InChI
    InChI=1S/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3/b21-11+,22-13+
    2.1.3 InChI Key
    GJJVAFUKOBZPCB-ZGRPYONQSA-N
    2.1.4 Canonical SMILES
    CC(=CCCC(=CCCC(=CCCC1(CCC2=C(O1)C=CC(=C2)O)C)C)C)C
    2.1.5 Isomeric SMILES
    CC(=CCC/C(=C/CC/C(=C/CCC1(CCC2=C(O1)C=CC(=C2)O)C)/C)/C)C
    2.2 Other Identifiers
    2.2.1 UNII
    0867I0N41V
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Tocotrienols

    2.3.2 Depositor-Supplied Synonyms

    1. 6829-55-6

    2. 0867i0n41v

    3. 2-methyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol

    4. Tocotrienols

    5. (r)-3,4-dihydro-2-methyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2h-1-benzopyran-6-ol

    6. Ccris 7711

    7. Unii-0867i0n41v

    8. Chembl120643

    9. Schembl1081622

    10. Schembl1448780

    11. Dtxsid601336446

    12. Db12647

    13. Ncgc00186586-01

    14. Q27236375

    15. 2-methyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2h-1-benzopyran-6-ol

    16. 2h-1-benzopyran-6-ol, 3,4-dihydro-2-methyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-

    17. 3,4-dihydro-2-methyl-2-[(3e,7e)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-2h-1-benzopyran-6-ol

    18. 3,4-dihydro-2-methyl-2-[(3e,7e)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-2h-1-benzopyran-6-ol

    19. 97530-73-9

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 382.6 g/mol
    Molecular Formula C26H38O2
    XLogP38.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count9
    Exact Mass382.287180451 g/mol
    Monoisotopic Mass382.287180451 g/mol
    Topological Polar Surface Area29.5 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity567
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antioxidants

    Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues. (See all compounds classified as Antioxidants.)

    Vitamins

    Organic substances that are required in small amounts for maintenance and growth, but which cannot be manufactured by the human body. (See all compounds classified as Vitamins.)