AM20020093

Synopsis, Chemistry

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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

AM20020093

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 Formula	C₈H₈O₄
Molecular Weight	168.15 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	168.04225873 g/mol
Monoisotopic Mass	168.04225873 g/mol
Topological Polar Surface Area	77.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	168
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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