303-97-9

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Also known as: 303-97-9, Ubiquinone 9, Ubiquinone-9, Coq9, Ubiquinone 45, Ubiquinone q9

Molecular Formula

C₅₄H₈₂O₄

Molecular Weight

795.2 g/mol

InChI Key

UUGXJSBPSRROMU-WJNLUYJISA-N

FDA UNII

MGW7TYF2DQ

ubiquinone-9 is a natural product found in Hevea brasiliensis, Pleurotus eryngii, and other organisms with data available.

1 2D Structure

303-97-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione

2.1.2 InChI

InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+

2.1.3 InChI Key

UUGXJSBPSRROMU-WJNLUYJISA-N

2.1.4 Canonical SMILES

CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

2.1.5 Isomeric SMILES

CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

2.2 Other Identifiers

2.2.1 UNII

MGW7TYF2DQ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2,5-cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-methyl-6-((2e,6e,10e,14e,18e,22e,26e,30e)-3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaen-1-yl)-

2. Coq9

3. Ubiquinone 9

4. Ubiquinone 9, (z,z,z,z,z,e,e,e)-isomer

5. Ubiquinone Q-9

6. Ubiquinone-9

2.3.2 Depositor-Supplied Synonyms

1. 303-97-9

2. Ubiquinone 9

3. Ubiquinone-9

4. Coq9

5. Ubiquinone 45

6. Ubiquinone Q9

7. Ubiquinone-45

8. Coenzyme Q(sub 9)

9. Ubiquinone Q(sub 9)

10. Coq(sub 9)

11. Coenzyme Q(9)

12. Mgw7tyf2dq

13. Chebi:18160

14. Nsc-226993

15. 2,3-dimethoxy-5-methyl-6-[(2e,6e,10e,14e,18e,22e,26e,30e)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione

16. Unii-mgw7tyf2dq

17. Nsc 226993

18. Brn 1900081

19. Ubiquinone9

20. Coenzyme-q9

21. Ubiquinone(9)

22. 2,3-dimethoxy-5-methyl-6-((2e,6e,10e,14e,18e,22e,26e,30e)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione

23. 2,3-dimethoxy-5-methyl-6-[(2e,6e,10e,14e,18e,22e,26e,30e)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione

24. Mfcd00056635

25. Ubiquinone Q9 (stn)

26. 4-08-00-03313 (beilstein Handbook Reference)

27. Chembl2252965

28. Ubidecarenone Related Compound A

29. Dtxsid601317880

30. Zinc8217487

31. Lmpr02010004

32. Nsc226993

33. Akos027307694

34. Coenzyme Q9, >=96.0% (hplc)

35. Cs-6359

36. 2,5-cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-methyl-6-((2e,6e,10e,14e,18e,22e,26e,30e)-3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaen-1-yl)-

37. 2,5-cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-, (all-e)-

38. As-77794

39. P-benzoquinone, 2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-

40. P-benzoquinone, 2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)- (van)

41. Hy-101415

42. Ubidecarenone Impurity D [ep Impurity]

43. C01967

44. Ubidecarenone Related Compound A [usp-rs]

45. J-017946

46. 2-methyl-3-nonaprenyl-5,6-dimethoxy-1,4-benzoquinone

47. Q27102857

48. Ubidecarenone Impurity D, European Pharmacopoeia (ep) Reference Standard

49. Ubidecarenone Related Compound A, United States Pharmacopeia (usp) Reference Standard

50. (all-e)-2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-2,5-cyclohexadiene-1,4-dione

51. 2,3-dimethoxy-5-methyl-6-[(2e,6e,10e,14e,18e,22e,26e,30e)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]-1,4-benzoquinone

52. 2,4-dione, 2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-, (all-e)-

53. 3-methyl-5,6-dimethoxy-2-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonene-1-yl)-1,4-benzoquinone

54. P-benzoquinone,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₅₄H₈₂O₄
Molecular Weight	795.2 g/mol
XLogP3	17.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	28
Exact Mass	794.62131109 g/mol
Monoisotopic Mass	794.62131109 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	58
Formal Charge	0
Complexity	1680
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	8
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antioxidants

Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues. (See all compounds classified as Antioxidants.)

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