MolPort-001-740-436

Synopsis, Chemistry

ANALYTICAL SOLUTION(s)

2 Other Ref. Standards

2 Other Ref. Standards

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Also known as: 17912-87-7, Myricitroside, Myricetrin, Myricitrine, Myricetin 3-o-rhamnoside, Myricetol 3-rhamnoside

Molecular Formula

C₂₁H₂₀O₁₂

Molecular Weight

464.4 g/mol

InChI Key

DCYOADKBABEMIQ-OWMUPTOHSA-N

FDA UNII

5Z0ZO61WPJ

myricitrin is a natural product found in Syzygium levinei, Limonium aureum, and other organisms with data available.

1 2D Structure

MolPort-001-740-436

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

2.1.2 InChI

InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1

2.1.3 InChI Key

DCYOADKBABEMIQ-OWMUPTOHSA-N

2.1.4 Canonical SMILES

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O

2.1.5 Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

5Z0ZO61WPJ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3,3',4',5,5',7-hexahydroxyflavone 3-rhamnoside

2.3.2 Depositor-Supplied Synonyms

1. 17912-87-7

2. Myricitroside

3. Myricetrin

4. Myricitrine

5. Myricetin 3-o-rhamnoside

6. Myricetol 3-rhamnoside

7. Myricetin 3-rhamnoside

8. Myricetin 3-o-alpha-l-rhamnopyranoside

9. 5z0zo61wpj

10. Mls000574998

11. Chebi:70082

12. Nsc19803

13. Nsc-19803

14. 5,7-dihydroxy-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

15. Smr000232363

16. Myricetin 3-o-alpha-l-rhamnoside

17. 3-((6-deoxy-alpha-l-mannopyranosyl)oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4h-benzopyran-4-one

18. 5,7-dihydroxy-3-(((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)-4h-chromen-4-one

19. 3,3',4',5,5',7-hexahydroxyflavone, 3-rhamnoside

20. Mfcd00016930

21. 3-[(6-deoxy-alpha-l-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4h-1-benzopyran-4-one

22. 4h-1-benzopyran-4-one, 3-[(6-deoxy-.alpha.-l-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-

23. 5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4h-chromen-3-yl 6-deoxy-alpha-l-mannopyranoside

24. Flavone,3,3',4',5,5',7-hexahydroxy-,3-rhamnoside

25. Unii-5z0zo61wpj

26. Myricitrin (7)

27. 4h-1-benzopyran-4-one, 3-((6-deoxy-.alpha.-l-mannopyranosyl)oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-

28. Myricetin 3-o-.alpha.-l-rhamnopyranoside

29. Einecs 241-856-7

30. Nsc 19803

31. Myricetin-3-rhamnoside

32. Myricetin 3- Rhamnoside

33. Myricitrin (myricitrine)

34. Myricitrin [inci]

35. 5,7-dihydroxy-3-((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-2-(3,4,5-trihydroxy-phenyl)-1-benzopyran-4-one

36. Schembl226022

37. Myricitrin, Analytical Standard

38. Chembl522983

39. Megxp0_000257

40. Fema No. 4491

41. Acon1_000103

42. Bdbm34753

43. Cid_5281673

44. Dtxsid40170771

45. Bdbm153266

46. Hms2218n08

47. 5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

48. Hy-n0152

49. Myricitrin, >=99.0% (hplc)

50. Zinc4098556

51. Ac-638

52. Myricetin 3-o-rhamnopyranoside

53. Akos015896842

54. Ccg-208406

55. Ncgc00163596-01

56. Ncgc00163596-02

57. 5,7-dihydroxy-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

58. Bs-16289

59. Cs-0007883

60. N1274

61. S2327

62. (3-phenylaminocarbonylphenyl)boronicacid

63. Myricetin 3-o-.alpha.-l-rhamnpyronoside

64. 912m877

65. Sr-01000712005

66. Myricitrin, Primary Pharmaceutical Reference Standard

67. Q6948223

68. Sr-01000712005-3

69. 3-[(2s,3r,4r,5r,6s)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one

70. 3-[(6-deoxy-

71. A-l-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4h-benzopyran-4-one

72. 5,7-dihydroxy-3-((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yloxy)-2-(3,4,5-trihydroxyphenyl)-4h-chromen-4-one

73. 5,7-dihydroxy-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromone

74. 5,7-dihydroxy-3-[[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-4-one

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₀O₁₂
Molecular Weight	464.4 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	3
Exact Mass	464.09547607 g/mol
Monoisotopic Mass	464.09547607 g/mol
Topological Polar Surface Area	207 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	760
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1