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    3,4-Dihydroxyphenylacetic Acid

    PharmaCompass
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    2D Structure
    Also known as: 102-32-9, Dopac, 2-(3,4-dihydroxyphenyl)acetic acid, Homoprotocatechuic acid, Dopacetic acid, 3,4-dihydroxybenzeneacetic acid
    Molecular Formula
    C8H8O4
    Molecular Weight
    168.15  g/mol
    InChI Key
    CFFZDZCDUFSOFZ-UHFFFAOYSA-N
    FDA UNII
    KEX5N0R4N5
    A deaminated metabolite of LEVODOPA.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(3,4-dihydroxyphenyl)acetic acid
    2.1.2 InChI
    InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
    2.1.3 InChI Key
    CFFZDZCDUFSOFZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1CC(=O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    KEX5N0R4N5
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3,4 Dihydroxyphenylacetic Acid

    2. 3,4-dihydroxyphenylacetic Acid, Monosodium Salt

    3. Dopac

    4. Homoprotocatechuic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 102-32-9

    2. Dopac

    3. 2-(3,4-dihydroxyphenyl)acetic Acid

    4. Homoprotocatechuic Acid

    5. Dopacetic Acid

    6. 3,4-dihydroxybenzeneacetic Acid

    7. Benzeneacetic Acid, 3,4-dihydroxy-

    8. Dihydroxyphenylacetic Acid

    9. (3,4-dihydroxyphenyl)acetic Acid

    10. Homoprotocatechuate

    11. Acetic Acid, (3,4-dihydroxyphenyl)-

    12. 3,4-dihydroxy-phenylacetic Acid

    13. 3,4-dihydroxyphenylacetate

    14. Ba 2773

    15. 3,4-dihydroxyphenylaceticacid

    16. Mfcd00004338

    17. Lopac-d-9128

    18. Kex5n0r4n5

    19. 3,4-dhpop

    20. Mls001056737

    21. 3,4-dihydroxyphenyl Acetic Acid

    22. Chebi:41941

    23. Nsc-73191

    24. 3,4-dihydroxyphenylcaetic Acid

    25. Smr000326727

    26. 4-carboxymethylcatechol

    27. Dhy

    28. 3,4-dihydroxyphenylacetate, Xv

    29. 2-(3,4-dihydroxyphenyl)acetate

    30. Ccris 3765

    31. Catechol-4-acetic Acid

    32. Einecs 203-024-1

    33. Nsc 73191

    34. Unii-kex5n0r4n5

    35. Brn 2211017

    36. Dopacetate

    37. Ai3-52339

    38. 3pcn

    39. Dihydroxyphenylacetate

    40. 1ai4

    41. Cid_547

    42. 4-carboxymethylpyrocatechol

    43. Bmse000329

    44. Pyrocatechol-4-acetic Acid

    45. 3,4-dihydroxybenzeneacetate

    46. Chembl1284

    47. Nciopen2_000518

    48. Lopac0_000414

    49. Schembl36348

    50. Benzeneacetic Acid,4-dihydroxy-

    51. Dtxsid9074430

    52. Acetic Acid,4-dihydroxyphenyl)-

    53. Bdbm52946

    54. Hmdb01336

    55. 3,4-dihydroxy-benzeneacetic Acid

    56. 3,4-dihydroxyl Phenylacetic Acid

    57. Hms2233i20

    58. Hms3261c10

    59. Hms3373a01

    60. Kuc106695n

    61. Kuc106697n

    62. Zinc388555

    63. (3,4-dihydroxyphenyl)-acetic Acid

    64. Nsc73191

    65. Tox21_500414

    66. S5639

    67. 3,4-dihydroxyphenylacetic Acid, 98%

    68. Akos015890264

    69. 3,4-dihydroxyphenylacetic Acid Polymer

    70. Ac-5292

    71. Ccg-204506

    72. Cs-w001080

    73. Db01702

    74. Dopac/(3,4-dihydroxyphenyl)-aceticaci

    75. Hy-w001080

    76. Lp00414

    77. Rs-1018

    78. Sdccgsbi-0050399.p002

    79. Acetic Acid, (3,4-dihydroxyphenyl)-,

    80. Ncgc00015381-01

    81. Ncgc00015381-02

    82. Ncgc00015381-03

    83. Ncgc00015381-04

    84. Ncgc00015381-05

    85. Ncgc00015381-06

    86. Ncgc00093838-01

    87. Ncgc00093838-02

    88. Ncgc00093838-03

    89. Ncgc00261099-01

    90. Haa

    91. Ksc-11-207-5

    92. Ksc-11-207-8

    93. Sy015718

    94. 2-[3,4-bis(oxidanyl)phenyl]ethanoic Acid

    95. Am20020093

    96. D1283

    97. Eu-0100414

    98. Ft-0614331

    99. 3,4-dihydroxyphenylacetic Acid-[13c,18o2]

    100. C01161

    101. D 9128

    102. A800559

    103. Sr-01000075841

    104. 3,4-dihydroxyphenylacetic Acid, Analytical Standard

    105. J-000672

    106. Q4634071

    107. Sr-01000075841-1

    108. 47115c80-8c82-419a-bc51-b10a2cb7fe8f

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 168.15 g/mol
    Molecular Formula C8H8O4
    XLogP30.5
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass168.04225873 g/mol
    Monoisotopic Mass168.04225873 g/mol
    Topological Polar Surface Area77.8 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity168
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    3,4-dihydroxyphenylacetic acid has known human metabolites that include 3-hydroxyphenylacetic acid, 4-hydroxyphenylacetic acid, and Protocatehuic acid.

    3,4-dihydroxyphenylacetic acid is a known human metabolite of Cyanidin.

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