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Chemistry

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Also known as: 17388-39-5, Swertiamarine, Swertiamaroside, Mls002473253, Chebi:9370, Chembl456138

Molecular Formula

C₁₆H₂₂O₁₀

Molecular Weight

374.34 g/mol

InChI Key

HEYZWPRKKUGDCR-QBXMEVCASA-N

FDA UNII

4038595T7Y

swertiamarin is a natural product found in Lonicera japonica, Fontanesia philliraeoides, and other organisms with data available.

1 2D Structure

Swertiamarin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one

2.1.2 InChI

InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1

2.1.3 InChI Key

HEYZWPRKKUGDCR-QBXMEVCASA-N

2.1.4 Canonical SMILES

C=CC1C(OC=C2C1(CCOC2=O)O)OC3C(C(C(C(O3)CO)O)O)O

2.1.5 Isomeric SMILES

C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

2.2 Other Identifiers

2.2.1 UNII

4038595T7Y

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Swertiamaroside

2.3.2 Depositor-Supplied Synonyms

1. 17388-39-5

2. Swertiamarine

3. Swertiamaroside

4. Mls002473253

5. Chebi:9370

6. Chembl456138

7. (3s,4r,4ar)-4-ethenyl-4a-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one

8. 4038595t7y

9. Ac1l9ctk

10. Unii-4038595t7y

11. 1h,3h-pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-d-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4ar,5r,6s)-

12. 1h,3h-pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(beta-d-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4ar,5r,6s)-

13. Mfcd07783984

14. Swertamarin

15. Brn 0055278

16. Swertiamarin [mi]

17. Surecn422560

18. 4-19-00-02723 (beilstein Handbook Reference)

19. Schembl422560

20. Swertiamarin [who-dd]

21. Megxp0_000871

22. Acon1_000546

23. Swertiamarin, Analytical Standard

24. Dtxsid50169676

25. Hms2205k13

26. Hy-n0807

27. Zinc4098354

28. S3927

29. Akos015965365

30. Ac-8039

31. Ccg-268346

32. Swertiamarin, >=95% (lc/ms-elsd)

33. Ncgc00168975-01

34. Ncgc00168975-03

35. (3s,4r,4ar)-4a-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-vinyl-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one

36. Bs-16249

37. Smr001397340

38. Cs-0009812

39. N1348

40. C09800

41. 388s395

42. A811580

43. Q-100208

44. Brd-k15387485-001-01-1

45. Q27108363

46. F0001-0632

47. (3s,4r,4ar)-4a-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-vinyl-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one;swertiamarine

48. (4ar,5r,6s)-4a-hydroxy-6-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-5-vinyl-4,4a,5,6-tetrahydropyrano[3,4-c]pyran-1(3h)-one

49. 1h,3h-pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(.beta.-d-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4ar,5r,6s)-

50. 1h,3h-pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-d-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4ar-(4aalpha,5beta,6alpha))-

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₂O₁₀
Molecular Weight	374.34 g/mol
XLogP3	-2
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	374.12129689 g/mol
Monoisotopic Mass	374.12129689 g/mol
Topological Polar Surface Area	155 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	592
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1