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Chemistry

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Also known as: 14937-32-7, 1,2,3,4,6-penta-o-galloyl-beta-d-glucopyranose, Pentagalloyl glucose, 1,2,3,4,6-penta-o-galloyl-beta-d-glucose, 1,2,3,4,6-pentagalloylglucose, Beta-penta-o-galloyl-glucose
Molecular Formula
C41H32O26
Molecular Weight
940.7  g/mol
InChI Key
QJYNZEYHSMRWBK-NIKIMHBISA-N
FDA UNII
3UI3K8W93I

Pentagalloyl Glucose
Pentagalloylglucose is a natural product found in Quercus aliena, Cercidiphyllum japonicum, and other organisms with data available.
1 2D Structure

Pentagalloyl Glucose

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
2.1.2 InChI
InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1
2.1.3 InChI Key
QJYNZEYHSMRWBK-NIKIMHBISA-N
2.1.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O
2.1.5 Isomeric SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O
2.2 Other Identifiers
2.2.1 UNII
3UI3K8W93I
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 1,2,3,4,6-penta-o-galloyl Beta-glucopyranose

2. 1,2,3,4,6-penta-o-galloyl-beta-d-glucose

3. 1,2,3,4,6-penta-o-galloyl-beta-glucose

4. 1,2,3,4,6-penta-o-galloylglucose

5. 1,2,3,4,6-pentagalloyl Glucose

6. 1,2,3,4,6-pentagalloyl-d-glucose

7. 1,2,3,4,6-pentagalloylglucose

8. 1,2,3,4,6-pgg

9. Beta-d-glucopyranose Pentakis(3,4,5-trihydroxybenzoate)

10. Beta-d-glucopyranose, 1,2,3,4,6-pentakis(3,4,5-trihydroxybenzoate)

11. Beta-d-pentagalloylglucose

12. Beta-penta-o-galloyl-glucose

13. Beta-penta-o-galloyl-glucose, (d)-isomer

14. D-glucopyranose, Pentakis(3,4,5-trihydroxybenzoate)

15. Gallotannin 15

16. Penta-1,2,3,4,6-o-galloyl-beta-d-glucose

17. Penta-o-galloyl-alpha-d-glucopyranose

18. Penta-o-galloyl-alpha-d-glucose

19. Penta-o-galloyl-beta-d-glucoside

20. Penta-o-galloyl-d-glucose

2.3.2 Depositor-Supplied Synonyms

1. 14937-32-7

2. 1,2,3,4,6-penta-o-galloyl-beta-d-glucopyranose

3. Pentagalloyl Glucose

4. 1,2,3,4,6-penta-o-galloyl-beta-d-glucose

5. 1,2,3,4,6-pentagalloylglucose

6. Beta-penta-o-galloyl-glucose

7. 1,2,3,4,6-pgg

8. Gallotannin 15

9. 1,2,3,4,6-pentakis-o-galloyl-beta-d-glucose

10. Beta-d-pentagalloylglucose

11. 1,2,3,4,6-pentagalloyl Glucose

12. Pentagalloyl-beta-d-glucose

13. Unii-3ui3k8w93i

14. 1,2,3,4,6-penta-o-galloylglucose

15. Beta-d-glucopyranose Pentakis(3,4,5-trihydroxybenzoate)

16. 3ui3k8w93i

17. Chebi:18082

18. 1,2,3,4,6-penta-o-galloyl Beta-glucopyranose

19. Beta-1,2,3,4,6-pentagalloylglucose

20. Chembl382408

21. C04576

22. 1,2,3,4,6-pentakis-o-(3,4,5-trihydroxybenzoyl)-beta-d-glucopyranose

23. J277.746k

24. 1,2,3,4,6-penta-o-galloyl-d-glucopyranose

25. 5gg

26. Pgg

27. (2s,3r,4s,5r,6r)-6-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2h-pyran-2,3,4,5-tetrayl Tetrakis(3,4,5-trihydroxybenzoate)

28. Penta-o-galloyl-beta-d-glucose Hydrate

29. Penta-o-galloyl-beta-d-glucoside

30. Db03208

31. [(2r,3r,4s,5r,6s)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

32. 1,2,3,4,6-penta-o-galloyl-beta-glucose

33. Penta-o-galloyl-b-d-glucose

34. Schembl640108

35. Megxp0_001051

36. Acon1_000145

37. Qjynzeyhsmrwbk-nikimhbisa-n

38. Dtxsid901029765

39. Glxc-15029

40. Hy-n0527

41. Bdbm50241052

42. S9399

43. Akos015896803

44. Ccg-270584

45. Cs-5018

46. Ncgc00180839-01

47. Ncgc00180839-02

48. 1,2,3,4,6-pentagalloyl Beta-d-glucose

49. 1,2,3,4,6-pentagalloyl-beta-d-glucose

50. Ac-34850

51. Bs-15460

52. Penta-o-galloyl-beta-d-glucopyranose

53. 1,2,3,4,6-penta-o-galloyl-beta-d-glucoside

54. Penta-o-galloyl-.beta.-d-glucopyranose

55. .beta.-1,2,3,4,6-pentagalloylglucose

56. 1,2,3,4,6-pentagalloyl-beta-d-glucopyranoside

57. 1,2,3,4,6-penta-o-galloyl-beta-d-glucopyranoside

58. Q4545645

59. 1,2,3,4,6-penta-o-galloyl- Beta -d-glucopyranose

60. 1,2,3,4,6-penta-o-galloyl-.beta.-glucose

61. 1,2,3,4,6-penta-o-galloyl-b-d-glucopyranose >90%

62. 1,2,3,4,6-penta-o-galloyl-?-d-glucopyranose >90%

63. 1,2,3,4,6-pentagalloyl-.beta.-d-glucopyranose

64. 1,2,3,4,6-penta-o-galloyl-.beta.-d-glucopyranose

65. 1,2,3,4,6-pentagalloyl-.beta.-d-glucopyranoside

66. 1,2,3,4,6-pentagalloyl Glucose (constituent Of Banaba Leaf)

67. 1,2,3,4,6-pentagalloyl Glucose (constituent Of Banaba Leaf) [dsc]

68. .beta.-d-glucopyranose, 1,2,3,4,6-pentakis(3,4,5-trihydroxybenzoate)

69. 1,2,3,4,6-pentakis-o-(3,4,5-trihydroxybenzoyl)-.beta.-d-glucopyranose

2.4 Create Date
2005-06-24
3 Chemical and Physical Properties
Molecular Weight 940.7 g/mol
Molecular Formula C41H32O26
XLogP33.6
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count26
Rotatable Bond Count16
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area444
Heavy Atom Count67
Formal Charge0
Complexity1680
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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