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

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    Brassicasterol

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    2D Structure
    Also known as: 474-67-9, Brassicasterin, Ergosta-5,22(e)-dien-3beta-ol, Ergosta-5,22-dien-3-ol, (3b,22e)-, Ergosta-5,22e-dien-3beta-ol, 2b0kg2xfof
    Molecular Formula
    C28H46O
    Molecular Weight
    398.7  g/mol
    InChI Key
    OILXMJHPFNGGTO-ZAUYPBDWSA-N
    FDA UNII
    2B0KG2XFOF
    Brassicasterol is a steroid derivative characterized by the hydroxyl group in position C-3 of the steroid skeleton, elimination of carbon 24.2 of the alkyl substituent, and unsaturated bonds in position 5-6 of the B ring, and position 22-23 in the alkyl substituent. It is synthesized by several unicellular algae and some terrestrial plants.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
    2.1.2 InChI
    InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1
    2.1.3 InChI Key
    OILXMJHPFNGGTO-ZAUYPBDWSA-N
    2.1.4 Canonical SMILES
    CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
    2.1.5 Isomeric SMILES
    C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
    2.2 Other Identifiers
    2.2.1 UNII
    2B0KG2XFOF
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 24 Beta-methylcholesta-5,22-dien-3 Beta-ol

    2. Epibrassicasterol

    3. Ergosta-5,22-dien-3 Beta-ol

    4. Trans-22-dehydrocampestrol

    2.3.2 Depositor-Supplied Synonyms

    1. 474-67-9

    2. Brassicasterin

    3. Ergosta-5,22(e)-dien-3beta-ol

    4. Ergosta-5,22-dien-3-ol, (3b,22e)-

    5. Ergosta-5,22e-dien-3beta-ol

    6. 2b0kg2xfof

    7. (3s,8s,9s,10r,13r,14s,17r)-17-[(e,2r,5r)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

    8. 5,22-cholestadien-24beta-methyl-3beta-ol

    9. 24(r)-methylcholesta-5,22e-dien-3beta-ol

    10. Unii-2b0kg2xfof

    11. Ergosta-5,22-dien-3beta-ol

    12. 24-methylcholesta-5,22-dien-3beta-ol

    13. Einecs 207-486-5

    14. 5,22-ergostadienol

    15. 5,22-ergostadien-3beta-ol

    16. Schembl165980

    17. Chebi:3168

    18. Brassicasterol [who-dd]

    19. Dtxsid80197124

    20. Brassicasterol, From Semisynthetic

    21. Zinc4097813

    22. Lmst01030098

    23. (22e)-ergosta-5,22-dien-3beta-ol

    24. 24-methyl Cholest-5,22-dien-3beta-ol

    25. (3beta,22e)-ergosta-5,22-dien-3-ol

    26. As-78829

    27. Hy-113289

    28. Cs-0059521

    29. Ergosta-5,22-dien-3-ol, (3beta,22e)-

    30. C08813

    31. E80559

    32. (3.beta.,22e)-ergosta-5,22-dien-3-ol

    33. 24-methyl Cholest-5,22-dien-3.beta.-ol

    34. Q2700587

    35. (22e,24r)-24-methylcholesta-5,22-dien-3beta-ol

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 398.7 g/mol
    Molecular Formula C28H46O
    XLogP38
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count4
    Exact Mass398.354866087 g/mol
    Monoisotopic Mass398.354866087 g/mol
    Topological Polar Surface Area20.2 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity659
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1