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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: D-(-)-quinic acid, 77-95-2, (-)-quinic acid, Chinic acid, Kinic acid, Quinate

Molecular Formula

C₇H₁₂O₆

Molecular Weight

192.17 g/mol

InChI Key

AAWZDTNXLSGCEK-LNVDRNJUSA-N

FDA UNII

058C04BGYI

An acid which is found in cinchona bark and elsewhere in plants. (From Stedman, 26th ed)

1 2D Structure

Quinic acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

2.1.2 InChI

InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1

2.1.3 InChI Key

AAWZDTNXLSGCEK-LNVDRNJUSA-N

2.1.4 Canonical SMILES

C1C(C(C(CC1(C(=O)O)O)O)O)O

2.1.5 Isomeric SMILES

C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

058C04BGYI

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Acid, Quinic

2. Quinate

2.3.2 Depositor-Supplied Synonyms

1. D-(-)-quinic Acid

2. 77-95-2

3. (-)-quinic Acid

4. Chinic Acid

5. Kinic Acid

6. Quinate

7. Chinasaure

8. D-quinic Acid

9. L-quinic Acid

10. D(-)-quinic Acid

11. L-quinate

12. Rel-quinic Acid

13. (3r,5r)-1,3,4,5-tetrahydroxycyclohexanecarboxylic Acid

14. (3r,5r)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic Acid

15. Chebi:17521

16. Nsc1115

17. Specplus_000419

18. Nsc59258

19. (1s,3r,4s,5r)-1,3,4,5-tetrahydroxycyclohexanecarboxylic Acid

20. (-)-1,3,4,5-tetrahydroxycyclohexanecarboxylic Acid

21. Divk1c_006515

22. 058c04bgyi

23. Cyclohexanecarboxylic Acid, 1,3,4,5-tetrahydroxy-, (-)-

24. Nsc-59258

25. Cyclohexanecarboxylic Acid, 1,3,4,5-tetrahydroxy-, (1r-(1-alpha,3-alpha,4-alpha,5-beta))-

26. Cyclohexanecarboxylic Acid, 1,3,4,5-tetrahydroxy-, (1r-(1alpha,3alpha,4alpha,5beta))-

27. Sdccgmls-0066613.p001

28. Mfcd00003864

29. 1,3,4,5-tetrahydroxycyclohexanecarboxylic Acid (1r-(1alpha,3alpha,4alpha,5beta)

30. Cyclohexanecarboxylic Acid, 1,3,4,5-tetrahydroxy-, (1.alpha.,3r,4.alpha.,5r)-

31. Cyclohexanecarboxylic Acid, 1,3,4,5-tetrahydroxy-, (1theta-(1alpha,3alpha,4alpha,5beta))-

32. 1l-1(oh),3,4/5-tetrahydroxycyclohexanecarboxylic Acid

33. (1s,3r,4s,5r)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic Acid

34. 36413-60-2

35. D-(-)-kinic Acid

36. D-(-)-chinic Acid

37. Einecs 201-072-8

38. Nsc 59258

39. Unii-058c04bgyi

40. Chinate

41. Kinate

42. 1l-1(oh),3,4/5-tetrahydroxycyclohexanecarboxylate

43. 4gui

44. 4iuo

45. (-)quinic Acid

46. Quinic Acid, D-

47. Qic

48. D-(-)-quinic-acid

49. Spectrum_001413

50. Spectrum2_001790

51. Spectrum3_001349

52. Spectrum4_001867

53. Spectrum5_000434

54. Quinic Acid [mi]

55. Bmse000306

56. Quinic Acid [inci]

57. Schembl39556

58. Bspbio_003137

59. Kbiogr_002336

60. Kbioss_001893

61. Spectrum310018

62. Mls002207201

63. Quinic Acid [usp-rs]

64. Quinic Acid [who-dd]

65. Spbio_001719

66. Chembl465398

67. Megxp0_001735

68. Schembl1286207

69. Schembl1286208

70. Schembl7923331

71. D-(-)-quinic Acid, 98%

72. Acon1_001963

73. Kbio1_001459

74. Kbio2_001893

75. Kbio2_004461

76. Kbio2_007029

77. Kbio3_002357

78. Dtxsid70998288

79. Hms3885a12

80. Hy-n0464

81. Nsc-1115

82. Zinc1764753

83. Bbl033519

84. Bdbm50485632

85. Ccg-38438

86. S3886

87. Stk801928

88. (-) Quinic Acid, Analytical Standard

89. Akos005622501

90. Zinc100009542

91. Zinc100076909

92. Ncgc00178246-01

93. Ncgc00178246-02

94. Bp-12304

95. Smr001306762

96. Vs-12119

97. Cs-0008991

98. N1691

99. Q0009

100. C00296

101. D-(-)-quinic Acid, Purum, >=98.0% (t)

102. H10089

103. 003d864

104. Q424931

105. W-203791

106. 883de888-ec82-454c-b69c-8b1f9ac6daa9

107. Z2767312005

108. (1r,3r,4r,5r)-(-)-tetrahydroxycyclohexanecarboxylic Acid

109. (1

110. A,3r,4

111. A,5r)-1,3,4,5-tetrahydroxycyclohexanecarboxylic Acid

112. (3r,5r)-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic Acid

113. 1,3beta,4alpha,5alpha-tetrahydroxycyclohexane-1alpha-carboxylic Acid

114. Quinic Acid, United States Pharmacopeia (usp) Reference Standard

115. (-)-quinic Acid (constituent Of Cranberry Liquid Preparation) [dsc]

116. Quinic Acid, Pharmaceutical Secondary Standard; Certified Reference Material

117. Cyclohexanecarboxylic Acid, 1,3,4,5-tetrahydroxy-, (1alpha,3r,4alpha,5r)-

118. Cyclohexanecarboxylic Acid,3,4,5-tetrahydroxy-, (1.alpha.,3.alpha.,4.alpha.,5.beta.)-

119. Cyclohexanecarboxylic Acid, 1,3,4,5-tetrahydroxy-, (1.alpha., 3.alpha.,4.alpha.,5.beta.)-

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₂O₆
Molecular Weight	192.17 g/mol
XLogP3	-2.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	192.06338810 g/mol
Monoisotopic Mass	192.06338810 g/mol
Topological Polar Surface Area	118 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	203
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1