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Chemistry

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Also known as: 13367-85-6, Pgb2, Pgb2 (prostaglandin b2), Biu61o9t9t, Chebi:28099, (z)-7-[2-[(e,3s)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid

Molecular Formula

C₂₀H₃₀O₄

Molecular Weight

334.4 g/mol

InChI Key

PRFXRIUZNKLRHM-HKVRTXJWSA-N

FDA UNII

BIU61O9T9T

prostaglandin B2 is a natural product found in Sarcophyton crassocaule, Larix sibirica, and Homo sapiens with data available.

1 2D Structure

Prostaglandin B2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid

2.1.2 InChI

InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1

2.1.3 InChI Key

PRFXRIUZNKLRHM-HKVRTXJWSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)C/C=C\CCCC(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

BIU61O9T9T

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Pgb2

2.3.2 Depositor-Supplied Synonyms

1. 13367-85-6

2. Pgb2

3. Pgb2 (prostaglandin B2)

4. Biu61o9t9t

5. Chebi:28099

6. (z)-7-[2-[(e,3s)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic Acid

7. 15s-hydroxy-9-oxo-5z,8(12),13e-prostatrienoic Acid

8. Prosta-5,8(12),13-trien-1-oic Acid, 15-hydroxy-9-oxo-, (5z,13e,15s)-

9. Prosta-5,8(12),13-trien-1-oicacid, 15-hydroxy-9-oxo-, (5z,13e,15s)-

10. Unii-biu61o9t9t

11. Prosta-glandinb2

12. Bspbio_001484

13. Bml1-f04

14. Schembl3368055

15. Eicosanoids_pgb2_c20h30o4

16. Chembl1901620

17. Bcbcmap01_000173

18. Dtxsid50864391

19. Hms1361k06

20. Hms1791k06

21. Hms1989k06

22. Hms3402k06

23. Hms3648k17

24. Zinc4521814

25. Lmfa03010018

26. (5z,13e,15s)-15-hydroxy-9-oxoprosta-5,8(12),13-trien-1-oic Acid

27. Prostaglandin B2, >=98%, Synthetic

28. Db02304

29. Idi1_033954

30. Ncgc00161283-01

31. Ncgc00161283-02

32. Ncgc00161283-03

33. Dinoprostone Impurity E [ep Impurity]

34. C05954

35. Sr-01000946234

36. J-006426

37. Sr-01000946234-1

38. Brd-k82865713-001-02-6

39. Q27093323

40. 15-hydroxy-9-oxoprosta-5,8(12),13-trienoic Acid

41. 15.alpha.-hydroxy-9-ketoprosta-5,8(12),13-trienoic Acid

42. (5z,13e,15s)-15-hydroxy-9-oxoprosta-5, 8(12),13-trien-1-oic Acid

43. (z)-7-(2-((e)-(3s)-3-hydroxyoct-1-enyl)-5-oxocyclopent-1-enyl)hept-5-enoic Acid

44. (z)-7-[2-[(e,3r)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic Acid

45. Dinoprostone Impurity, (5z,13e,15s)-15-hydroxy-9-oxoprosta-5, 8(12),13-trien-1-oic Acid- [usp Impurity]

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₃₀O₄
Molecular Weight	334.4 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	12
Exact Mass	334.21440943 g/mol
Monoisotopic Mass	334.21440943 g/mol
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	500
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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