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Chemistry

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Also known as: Methyl 3,4,5-trihydroxybenzoate, 99-24-1, Gallic acid methyl ester, Methylgallate, Benzoic acid, 3,4,5-trihydroxy-, methyl ester, Gallic acid, methyl ester

Molecular Formula

C₈H₈O₅

Molecular Weight

184.15 g/mol

InChI Key

FBSFWRHWHYMIOG-UHFFFAOYSA-N

FDA UNII

623D3XG80C

methyl gallate is a natural product found in Euphorbia teheranica, Euphorbia hyssopifolia, and other organisms with data available.

1 2D Structure

Methyl Gallate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3,4,5-trihydroxybenzoate

2.1.2 InChI

InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3

2.1.3 InChI Key

FBSFWRHWHYMIOG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=CC(=C(C(=C1)O)O)O

2.2 Other Identifiers

2.2.1 UNII

623D3XG80C

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Gallic Acid, Methyl Ester

2. Methyl 3,4,5-trihydroxybenzoate

2.3.2 Depositor-Supplied Synonyms

1. Methyl 3,4,5-trihydroxybenzoate

2. 99-24-1

3. Gallic Acid Methyl Ester

4. Methylgallate

5. Benzoic Acid, 3,4,5-trihydroxy-, Methyl Ester

6. Gallic Acid, Methyl Ester

7. Methyl Galloate

8. Nsc 363001

9. Gallincin

10. 3,4,5-trihydroxybenzoic Acid Methyl Ester

11. Ai3-00861

12. 3,4,5-trihydroxy-benzoic Acid Methyl Ester

13. Mfcd00002194

14. Chembl65675

15. 623d3xg80c

16. Nsc363001

17. Nsc-363001

18. Ccris 5567

19. Einecs 202-741-7

20. Brn 2113180

21. Unii-623d3xg80c

22. Methyl Gallate;

23. Methyl-3,4,5-trihydroxybenzoate

24. Gallic Acid Methyl

25. Cid_7428

26. 6-methylthiomorpholin-3-one

27. Schembl39513

28. 4-10-00-01998 (beilstein Handbook Reference)

29. Mls000574912

30. Dtxsid3059189

31. Zinc21789

32. Chebi:145828

33. Hms2210a23

34. Hms3346g16

35. Act10740

36. Hy-n2010

37. Bbl010505

38. Bdbm50187133

39. S3790

40. Stl146151

41. Methyl 3,4,5-tris(oxidanyl)benzoate

42. Akos000277450

43. Gallic Acid Methyl Ester [mi]

44. Ccg-266463

45. Methyl 3,4,5-trihydroxybenzoate, 98%

46. Ncgc00247606-01

47. Ncgc00247606-02

48. Ac-11364

49. Ac-34481

50. As-14808

51. Smr000156263

52. Sy011144

53. Db-057768

54. Cs-0018330

55. Ft-0626596

56. G0017

57. A845986

58. Cs-008/03903045

59. W-100047

60. Q15425833

61. M G

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₈O₅
Molecular Weight	184.15 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	184.03717335 g/mol
Monoisotopic Mass	184.03717335 g/mol
Topological Polar Surface Area	87 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	181
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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