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    Technical details about 01338_FLUKA, learn more about the structure, uses, toxicity, action, side effects and more

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    01338_FLUKA

    ANALYTICAL SOLUTION(s)

    PharmaCompass

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    2D Structure
    1. Also known as: 7380-40-7, Bergaptin, Bergamotine, 5-geranoxypsoralen, Bergamotin, 5-geranyloxypsoralen
    Molecular Formula
    C21H22O4
    Molecular Weight
    338.4  g/mol
    InChI Key
    DBMJZOMNXBSRED-OQLLNIDSSA-N
    FDA UNII
    JMU611YFRB
    bergamottin is a natural product found in Hansenia forbesii, Citrus hystrix, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
    2.1.2 InChI
    InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
    2.1.3 InChI Key
    DBMJZOMNXBSRED-OQLLNIDSSA-N
    2.1.4 Canonical SMILES
    CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C
    2.1.5 Isomeric SMILES
    CC(=CCC/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)C
    2.2 Other Identifiers
    2.2.1 UNII
    JMU611YFRB
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 5-geranoxypsoralen

    2. 8-geranyloxypsoralen

    2.3.2 Depositor-Supplied Synonyms

    1. 7380-40-7

    2. Bergaptin

    3. Bergamotine

    4. 5-geranoxypsoralen

    5. Bergamotin

    6. 5-geranyloxypsoralen

    7. Bergomottin

    8. 4-[(2e)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one

    9. Jmu611yfrb

    10. Chembl1078442

    11. Chebi:70476

    12. Mfcd00017409

    13. 4-[(2z)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one

    14. 4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7h-furo[3,2-g][1]benzopyran-7-one

    15. 7h-furo(3,2-g)(1)benzopyran-7-one, 4-(((2e)-3,7-dimethyl-2,6-octadien-1-yl)oxy)-

    16. Bergaptol Geranyl Ether

    17. Unii-jmu611yfrb

    18. Ccris 8085

    19. 7h-furo[3,2-g][1]benzopyran-7-one, 4-[[(2e)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-

    20. Bergamottin [mi]

    21. Schembl569529

    22. Schembl7183139

    23. Bergamottin, Analytical Standard

    24. Dtxsid50897528

    25. Hy-n2194

    26. Tnp00285

    27. Zinc1658570

    28. Bdbm50310823

    29. Nsc710599

    30. Akos000277132

    31. Nsc-710599

    32. Ncgc00017345-01

    33. Ncgc00161832-01

    34. Ac-34220

    35. B3943

    36. Cs-0019502

    37. A16907

    38. C22152

    39. 380b407

    40. Q568006

    41. (e)-4-(3,7-dimethylocta-2,6-dienyloxy)-7h-furo[3,2-g]chromen-7-one

    42. 4-([(2e)-3,7-dimethyl-2,6-octadienyl]oxy)-7h-furo[3,2-g]chromen-7-one

    43. 4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7h-furo[3,2-g]chromen-7-one

    44. 7h-furo(3,2-g)(1)benzopyran-7-one, 4-((3,7-dimethyl-2,6-octadienyl)oxy)-, (e)-

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 338.4 g/mol
    Molecular Formula C21H22O4
    XLogP35.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass338.15180918 g/mol
    Monoisotopic Mass338.15180918 g/mol
    Topological Polar Surface Area48.7 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity570
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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