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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Alpha-d-galacturonic acid, Galacturonan, Galacturonate, Calcium pectate, Sodium pectate, Calcium polygalacturonate

Molecular Formula

C₆H₁₀O₇

Molecular Weight

194.14 g/mol

InChI Key

AEMOLEFTQBMNLQ-BKBMJHBISA-N

FDA UNII

CEP8I6411H

galacturonic acid, D- is a natural product found in Primula veris with data available.

1 2D Structure

Polygalacturonic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

2.1.2 InChI

InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1

2.1.3 InChI Key

AEMOLEFTQBMNLQ-BKBMJHBISA-N

2.1.4 Canonical SMILES

C1(C(C(OC(C1O)O)C(=O)O)O)O

2.1.5 Isomeric SMILES

[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

CEP8I6411H

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Calcium Pectate

2. Calcium Polygalacturonate

3. Galacturonan

4. Homogalacturonan

5. Pectate

6. Pectic Acid

7. Polygalacturonic Acid

8. Polygalacturonic Acid Homopolymer

9. Polygalacturonic Acid, Aluminum Salt

10. Polygalacturonic Acid, Calcium Salt

11. Polygalacturonic Acid, Homopolymer (d)-isomer

12. Polygalacturonic Acid, Homopolymer Sodium Salt

13. Polygalacturonic Acid, Sulfated

14. Sodium Pectate

15. Sodium Polygalacturonate

2.3.2 Depositor-Supplied Synonyms

1. Alpha-d-galacturonic Acid

2. Galacturonan

3. Galacturonate

4. Calcium Pectate

5. Sodium Pectate

6. Calcium Polygalacturonate

7. Pectate

8. D-galacturonan

9. 6294-16-2

10. Sulfated Polygalacturonic Acid

11. Polygalacturonic Acid

12. Nsc-9248

13. Cep8i6411h

14. .alpha.-d-galactopyranuronic Acid

15. Galactopyranuronic Acid, .alpha.-d-

16. (2s,3r,4s,5r,6s)-3,4,5,6-tetrahydroxytetrahydro-2h-pyran-2-carboxylic Acid

17. Poly(1,4-alpha-d-galacturonate)

18. .alpha.-d-galacturonic Acid

19. Pectina

20. Pectinas

21. Pectine

22. Pectines

23. Unii-cep8i6411h

24. Pectins

25. Pektine

26. Pektin

27. Pectic Substance

28. Delta-galacturonan

29. Galactopyranuronic Acid, Alpha-d-

30. Delta-galacturonate

31. 25990-10-7

32. 9046-38-2

33. Delta-galacturonic Acid

34. Alpha-d-galacturonic Acid Hydrate

35. Bmse000228

36. D-galacturonic Acid (9ci)

37. Alpha-delta-galacturonic Acid

38. Galacturonic Acid, D- (8ci)

39. Schembl12468784

40. Alpha-delta-polygalacturonic Acid

41. Chebi:15446

42. Chebi:17309

43. Chebi:33885

44. Dtxsid60873878

45. Poly[(1->4)-alpha-d-galpa]

46. Poly(1,4-alpha-d-galacturonide)

47. Alpha-delta-galactopyranuronic Acid

48. (1,4-alpha-d-galacturonosyl)n+1

49. (2s,3r,4s,5r,6s)-3,4,5,6-tetrahydroxyoxane-2-carboxylic Acid

50. Zinc4228259

51. Mfcd00071585

52. Poly(1,4-alpha-delta-galacturonate)

53. Db03511

54. D-galacturonic Acid .alpha.-form

55. G0010

56. D-galacturonic Acid .alpha.-form [mi]

57. Q27094449

58. Wurcs=2.0/1,1,0/[a2112a-1a_1-5]/1/

59. (2s,3r,4s,5r,6s)-3,4,5,6-tetrahydroxytetrahydro-2h-pyran-2-carboxylicacid

60. .alpha.-d-galacturonic Acid (constituent Of Cranberry Liquid Preparation) [dsc]

61. Alpha-d-galacturonic Acid; D-galacturonic Acid; Galacturonic Acid; Alpha D-galacturonic Acid

2.4 Create Date

2005-06-01

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₀O₇
Molecular Weight	194.14 g/mol
XLogP3	-2.3
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	194.04265265 g/mol
Monoisotopic Mass	194.04265265 g/mol
Topological Polar Surface Area	127 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	205
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1