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    Sinapic Acid

    ACTIVE PHARMA INGREDIENTS

    ANALYTICAL

    PharmaCompass
    $ API Ref.Price (USD/KG) : 2,386Xls

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    2D Structure
    Also known as: Sinapinic acid, 530-59-6, 3,5-dimethoxy-4-hydroxycinnamic acid, Trans-sinapic acid, 7362-37-0, Sinapinate
    Molecular Formula
    C11H12O5
    Molecular Weight
    224.21  g/mol
    InChI Key
    PCMORTLOPMLEFB-ONEGZZNKSA-N
    FDA UNII
    P0I60993EC
    sinapinate is a natural product found in Sida acuta, Limoniastrum guyonianum, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
    2.1.2 InChI
    InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
    2.1.3 InChI Key
    PCMORTLOPMLEFB-ONEGZZNKSA-N
    2.1.4 Canonical SMILES
    COC1=CC(=CC(=C1O)OC)C=CC(=O)O
    2.1.5 Isomeric SMILES
    COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    P0I60993EC
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (e)-sinapic Acid

    2. 2-propenoic Acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-

    3. 3,5-dimethoxy-4-hydroxycinnamic Acid

    4. 4-hydroxy-3,5-dimethoxycinnamic Acid

    5. Cinnamic Acid, 4-hydroxy-3,5-dimethoxy-, (e)-

    6. Sinapic Acid, (e)-

    7. Sinapinic Acid

    8. Synapitic Acid

    9. Trans-sinapic Acid

    10. Trans-sinapinic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. Sinapinic Acid

    2. 530-59-6

    3. 3,5-dimethoxy-4-hydroxycinnamic Acid

    4. Trans-sinapic Acid

    5. 7362-37-0

    6. Sinapinate

    7. (e)-sinapic Acid

    8. 4-hydroxy-3,5-dimethoxycinnamic Acid

    9. Sinapate

    10. Synapoic Acid

    11. (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic Acid

    12. (e)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylic Acid

    13. (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylic Acid

    14. 2-propenoic Acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-

    15. (e)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic Acid

    16. Cinnamic Acid, 4-hydroxy-3,5-dimethoxy-, (e)-

    17. (e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic Acid

    18. Chembl109341

    19. 3,5-dimethoxy-4-hydroxy-trans-cinnamic Acid

    20. 2-propenoic Acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (e)-

    21. Chebi:15714

    22. 3-(4-hydroxy-3,5-dimethoxyphenyl)acrylic Acid

    23. P0i60993ec

    24. Nsc59261

    25. 2-propenoic Acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (2e)-

    26. Trans-3,5-dimethoxy-4-hydroxycinnamic Acid

    27. Mfcd00004401

    28. Sxx

    29. 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic Acid

    30. (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic Acid

    31. 3-(4-hydroxy-3,5-dimethoxyphenyl)-(e)-2-propenoic Acid

    32. Trans-sinapinic Acid

    33. Sinapic Acid, (e)-

    34. 4-hydroxy-3,5-dimethoxycinnamic Acid, Predominantly Trans

    35. Unii-p0i60993ec

    36. Sinapic_acid

    37. 4-hydroxy-3,5-dimethoxy-cinnamic Acid

    38. Sinapic Acid, Trans-

    39. Degly Sina

    40. Bmse000318

    41. Bmse000594

    42. Bmse010209

    43. Schembl37312

    44. Mls001066354

    45. Sinapinic Acid (sinapic Acid)

    46. Sinapic Acid, >=98%, Powder

    47. Chebi:77131

    48. Hms2230p08

    49. Zinc153654

    50. Ac7708

    51. Bbl036684

    52. Bdbm50341142

    53. Nsc-59261

    54. S3981

    55. Stl559063

    56. Akos015851820

    57. Ccg-214595

    58. Cs-w010448

    59. Db08587

    60. Hy-w009732

    61. Ms-8962

    62. Trans-sinapic Acid, Analytical Standard

    63. Ncgc00247028-01

    64. Ac-34343

    65. Smr000471879

    66. Cinnamic Acid, 4-hydroxy-3,5-dimethoxy-

    67. Sbi-0206696.p002

    68. 4-hydroxy-3,5-dimethoxy-(e)-cinnamic Acid

    69. En300-93177

    70. C00482

    71. Q417527

    72. (e)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylicacid

    73. W-105777

    74. Brd-k95487349-001-04-2

    75. (e)-3-(4-hydroxy-3,5-dimethoxy-phenyl)-acrylic Acid

    76. 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic Acid #

    77. 3-(4-hydroxy-3,5-dimethoxyphenyl)-(2e)-2-propenoic Acid

    78. 7ae78999-d500-492b-9651-46622e8daa71

    79. Sinapic Acid, Matrix Substance For Maldi-ms, >=99.0% (t)

    80. Sinapic Acid, Matrix Substance For Maldi-ms, >=99.5%, Ultra Pure

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 224.21 g/mol
    Molecular Formula C11H12O5
    XLogP31.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass224.06847348 g/mol
    Monoisotopic Mass224.06847348 g/mol
    Topological Polar Surface Area76 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity249
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Indicators and Reagents

    Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant and Hackh's Chemical Dictionary, 5th ed, p301, p499) (See all compounds classified as Indicators and Reagents.)

    4.2 Metabolism/Metabolites

    Sinapinic acid has known human metabolites that include Sinapinic acid-O-glucuronide isomer.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560