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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 301-00-8, Linolenic acid methyl ester, Linolenic acid, methyl ester, Methyl alpha-linolenate, Methyl (9z,12z,15z)-octadeca-9,12,15-trienoate, Methyl all-cis-9,12,15-octadecatrienoate

Molecular Formula

C₁₉H₃₂O₂

Molecular Weight

292.5 g/mol

InChI Key

DVWSXZIHSUZZKJ-YSTUJMKBSA-N

FDA UNII

0S1NS923K6

methyl linolenate is a natural product found in Hedysarum polybotrys, Azadirachta indica, and other organisms with data available.

1 2D Structure

Methyl Linolenate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

2.1.2 InChI

InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-

2.1.3 InChI Key

DVWSXZIHSUZZKJ-YSTUJMKBSA-N

2.1.4 Canonical SMILES

CCC=CCC=CCC=CCCCCCCCC(=O)OC

2.1.5 Isomeric SMILES

CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC

2.2 Other Identifiers

2.2.1 UNII

0S1NS923K6

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 9,12,15-octadecatrienoic Acid, Methyl Ester

2. Linolenic Acid Methyl Ester

3. Methyl Linolenate, (z,z,z)-isomer

2.3.2 Depositor-Supplied Synonyms

1. 301-00-8

2. Linolenic Acid Methyl Ester

3. Linolenic Acid, Methyl Ester

4. Methyl Alpha-linolenate

5. Methyl (9z,12z,15z)-octadeca-9,12,15-trienoate

6. Methyl All-cis-9,12,15-octadecatrienoate

7. Alpha-linolenic Acid Methyl Ester

8. 9,12,15-octadecatrienoic Acid, Methyl Ester, (z,z,z)-

9. Methyl .alpha.-linolenate

10. Linolenic Acid-methyl Ester

11. Methyl Cis,cis,cis-octadec-9,12,15-trienoate

12. 0s1ns923k6

13. Methyl (9z,12z,15z)-9,12,15-octadecatrienoate

14. Nsc-607759

15. Linolenic Acid-methyl Ester 10 Microg/ml In Acetonitrile

16. Cis,cis,cis-9,12,15-octadecatrienoic Acid, Methyl Ester

17. Methyllinolenate

18. Unii-0s1ns923k6

19. Einecs 206-102-3

20. Mfcd00135851

21. Linolenic Acid Methyl

22. Nsc 607759

23. Methyl (z)-linolenate

24. Ai3-26935

25. Methyl Linolenate, .alpha.

26. Dsstox_cid_21560

27. Dsstox_gsid_41560

28. Schembl55951

29. Chembl1172198

30. Dtxsid5041560

31. Chebi:133634

32. Methyl Linolenate [usp-rs]

33. Methyl Linolenate, >=99% (gc)

34. Tox21_303764

35. Nsc607759

36. Zinc12405245

37. Methyl Linolenate, Analytical Standard

38. Cs-5627

39. Methyl (9z,12z,15z)-octadecatrienoate

40. Ncgc00357264-01

41. Ac-33780

42. As-56871

43. Cas-301-00-8

44. Hy-21268

45. .alpha.-linolenic Acid Methyl Ester

46. Fema No. 3411, Methyl Linolenate-

47. L0051

48. S0324

49. Methyl Linolenate, Technical, 70-80% (gc)

50. 9z,12z,15z-octadecatrienoic Acid Methyl Ester

51. D91234

52. A912782

53. 0fe5a6df-f28b-4f68-a34b-f46cbc4f91ad

54. [z,z,z]-9,12,15-octadecadienoic Acid Methyl Ester

55. Methyl (9z,12z,15z)-9,12,15-octadecatrienoate #

56. Q27237155

57. (z,z,z)-9,12,15-octadecatrienoic Acid, Methyl Ester

58. Cis-9,cis-12,cis-15 Octadecadienoic Acid Methyl Ester

59. Methyl Cis,cis,cis-octadeca-9,12,15-trienoate

60. Octadecatrienoic Acid Methylester, 9,12,15-(z,z,z)-

61. Cis,cis,cis-octadeca-9,12,15-trienoic Acid Methyl Ester

62. (z,z,z)-9,12,15-octadecatrienoic Acid Methyl Ester

63. Cis-9,cis-12,cis-15-octadecatrienoic Acidmethyl Ester

64. Methyl Linolenate, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₃₂O₂
Molecular Weight	292.5 g/mol
XLogP3	6.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	14
Exact Mass	292.240230259 g/mol
Monoisotopic Mass	292.240230259 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	314
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1