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Chemistry

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Also known as: 87893-55-8, 15d-pgj2, 15-deoxy-pgj2, 15-deoxy-delta12,14-prostaglandin j2, 15-deoxy-delta-12,14-pgj2, 15-dpgj2

Molecular Formula

C₂₀H₂₈O₃

Molecular Weight

316.4 g/mol

InChI Key

VHRUMKCAEVRUBK-GODQJPCRSA-N

FDA UNII

ALI977775J

1 2D Structure

15-Deoxy-Delta12,14-Prostaglandin J2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

2.1.2 InChI

InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1

2.1.3 InChI Key

VHRUMKCAEVRUBK-GODQJPCRSA-N

2.1.4 Canonical SMILES

CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O

2.1.5 Isomeric SMILES

CCCCC/C=C/C=C/1\[C@H](C=CC1=O)C/C=C\CCCC(=O)O

2.2 Other Identifiers

2.2.1 UNII

ALI977775J

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 15-deoxy-12,14-prostaglandin J2

2. 15-deoxy-delta(12,14)-prostaglandin J2

3. 15-deoxy-delta(12,14)pgj2

2.3.2 Depositor-Supplied Synonyms

1. 87893-55-8

2. 15d-pgj2

3. 15-deoxy-pgj2

4. 15-deoxy-delta12,14-prostaglandin J2

5. 15-deoxy-delta-12,14-pgj2

6. 15-dpgj2

7. Delta12,14-pgj 2

8. 15-deoxy-delta12,14-pgj2

9. (5z,12e,14e)-11-oxoprosta-5,9,12,14-tetraen-1-oic Acid

10. Prosta-5,9,12,14-tetraen-1-oic Acid, 11-oxo-, (5z,12e,14e)-

11. J694.826j

12. Chembl482477

13. Chebi:34159

14. Ali977775j

15. Delta-12,14-15-deoxy-pgj2

16. 15-deoxy-delta12,14-prostaglandin

17. (z)-7-[(1s,5e)-5-[(e)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic Acid

18. 15-deoxy-delta-12, 14 Pgj-2

19. 15-deoxy-delta(12,14)-prostaglandin J2

20. 15-deoxy-delta 12, 14-prostaglandin J2

21. 11-oxo-5z,9,12e,14e-prostatetraenoic Acid

22. 15-deoxy-

23. Currency-12,14-prostaglandin J2

24. (5z,12e,14e)-11-oxo-prosta-5,9,12,14-tetraen-1-oic Acid

25. Prosta-5,9,12,14-tetraen-1-oicacid, 11-oxo-, (5z,12e,14e)-

26. 15-deoxy-d-12,14-prostaglandin J2

27. Sr-05000002103

28. Unii-ali977775j

29. 15-deoxy-d-12,14-pgj2

30. 15d-prostaglandin J2

31. Delta12,14-pgj2

32. Spectrum5_001971

33. 15-deoxy-prostaglandin J2

34. Bspbio_001361

35. Bml2-b05

36. Gtpl2692

37. Schembl3177249

38. Dtxsid1043706

39. Hms1361e03

40. Hms1791e03

41. Hms1989e03

42. Hms3402e03

43. Hms3648l20

44. Hms3648l22

45. 15-deoxy .delta.12,14pgj2

46. .delta.12,14-pgj 2

47. Zinc5972962

48. Bdbm50270612

49. Lmfa03010021

50. 15-deoxy-d12,14-prostaglandin J2

51. 15-deoxy-?12,14-prostaglandin A2

52. Akos024457040

53. 15-deoxy-delta(12,14)-pgj2

54. 15-deoxy-?-12,14-prostaglandin J2

55. Idi1_033831

56. 11-oxo-5z,9,12,14-prostatetraenoate

57. Ncgc00161304-01

58. Ncgc00161304-02

59. Ncgc00161304-03

60. Ncgc00161304-04

61. Ncgc00161304-05

62. 15-deoxy- Delta 12,14-prostaglandin A2

63. 15-deoxy- Delta 12,14-prostaglandin J2

64. Hy-108568

65. 11-oxo-5z,9,12,14-prostatetraenoic Acid

66. 15-deoxy-.delta.12,14-prostaglandin J2

67. Cs-0029180

68. 15-deoxy-

69. Currency12,14-prostaglandin J2

70. 11-oxo-prosta-5z,9,12e,14e-tetraen-1-oic Acid

71. 15-deoxy- Delta 12,14-prostaglandin J2 Solution

72. J-002852

73. Sr-05000002103-2

74. Sr-05000002103-3

75. Brd-k05396879-001-02-6

76. Q27070775

77. (5z,12e,14e) 11-oxo Prosta-5,9,12,14-tetraen-1-oate

78. (5z,12e,14e)-11-oxo-prosta-5,9,12,14-tetraen-1-oate

79. (5z,12e,14e) 11-oxo Prosta-5,9,12,14-tetraen-1-oic Acid

80. Prosta-5,9,12,14-tetraen-1-oic Acid, 11-oxo (5z,12e,14e)

81. 7-((s)-5-(oct-2-enylidene)-4-oxocyclopent-2-enyl)hept-5-enoic Acid

82. Prosta-5,9,12,14-tetraen-1-oic Acid, 11-oxo-, (5z,12e,14e)- (9ci)

83. (z)-7-[(1s,5e)-5-[(e)-oct-2-enylidene]-4-oxo-1-cyclopent-2-enyl]hept-5-enoic Acid

84. (z)-7-[(1s,5e)-5-[(e)-oct-2-enylidene]-4-oxo-cyclopent-2-en-1-yl]hept-5-enoic Acid

85. 15-deoxy-delta12,14-prostaglandin J2, >=95% (hplc), 1 Mg/ml In Methyl Acetate

86. 87-57-0

2.4 Create Date

2005-06-01

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₈O₃
Molecular Weight	316.4 g/mol
XLogP3	5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	11
Exact Mass	316.20384475 g/mol
Monoisotopic Mass	316.20384475 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	495
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Immunologic Factors

Biologically active substances whose activities affect or play a role in the functioning of the immune system. (See all compounds classified as Immunologic Factors.)

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