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2D Structure
Also known as: 62499-27-8, Gastrodine, (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol, 5ys9u2w3rq, Dtxsid30978086, Beta-d-glucopyranoside, 4-(hydroxymethyl)phenyl
Molecular Formula
C13H18O7
Molecular Weight
286.28  g/mol
InChI Key
PUQSUZTXKPLAPR-UJPOAAIJSA-N
FDA UNII
5YS9U2W3RQ

the glucoside of 4-hydroxybenzyl alcohol (gastrodigenin); isolated from Gastrodia elata Blume;
1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
2.1.2 InChI
InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
2.1.3 InChI Key
PUQSUZTXKPLAPR-UJPOAAIJSA-N
2.2 Other Identifiers
2.2.1 UNII
5YS9U2W3RQ
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Gastrodine

2.3.2 Depositor-Supplied Synonyms

1. 62499-27-8

2. Gastrodine

3. (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol

4. 5ys9u2w3rq

5. Dtxsid30978086

6. Beta-d-glucopyranoside, 4-(hydroxymethyl)phenyl

7. (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-(4-(hydroxymethyl)phenoxy)oxane-3,4,5-triol

8. Refchem:37313

9. Dtxcid301405414

10. 4-(hydroxymethyl)phenyl Beta-d-glucopyranoside

11. Gastrodin Hemihydrate

12. (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-(4-(hydroxymethyl)phenoxy)tetrahydro-2h-pyran-3,4,5-triol

13. B-d-glucopyranoside, 4-(hydroxymethyl)phenyl

14. Chembl274739

15. Mfcd00272169

16. Unii-5ys9u2w3rq

17. Gastrodin Crs

18. Ss-d-glucopyranoside, 4-(hydroxymethyl)phenyl; 4-(hydroxymethyl)phenyl Ss-d-glucopyranoside; 4-(ss-d-glucopyranosyl)-benzylalcohol; 4-(ss-d-glucopyranosyloxy)benzyl Alcohol; 4-hydroxybenzyl Alcohol 4-o-ss-d-glucopyranoside; Gastrodin

19. Gastrodin (standard)

20. Gastrodin (gastrodine)

21. Gastrodin [mi]

22. 4-hydroxybenzyl Alcohol;

23. (-)-gastrodin

24. 4-(hydroxymethyl)phenyl-beta-d-glucopyranoside

25. Gastrodin [who-dd]

26. 4-o-beta-d-glucopyranoside;

27. Orb1304755

28. Schembl1076037

29. Gastrodin, >=98% (hplc)

30. Chebi:80828

31. Hy-n0115r

32. Glxc-03177

33. Hms3884l15

34. Bb_nc-01053

35. Hy-n0115

36. Msk40094

37. Bdbm50177403

38. S2383

39. 4-hydroxymethylphenyl Beta-d-glucoside

40. 4-hydroxymethylphenyl-beta-d-glucoside

41. Akos015951256

42. Ac-8028

43. Ccg-267336

44. Cs-7969

45. Ebc-617079

46. Mg11579

47. (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]tetrahydropyran-3,4,5-triol

48. Ncgc00346601-02

49. 4-beta- D Glucopyranosyloxybenzyl Alcohol

50. 4hydroxybenzyl Alcohol 4-o-b-d-glucoside

51. As-17473

52. Da-53519

53. Gastrodin, From Gastrodia Alata, >=98%

54. Sy076539

55. 4-(beta-d-glucopyranosyloxy)-benzyl Alcohol

56. 4-[beta-d-glucopyranosyloxy] Benzyl Alcohol

57. Ns00124520

58. 4-(hydroxymethyl)phenylbeta-d-glucopyranoside

59. C16964

60. 4-(.beta.-d-glucopyranosyl)-benzylalcohol

61. 4-(hydroxymethyl)phenyl Beta- D -glucopyranoside;

62. 499g278

63. A833810

64. F808012

65. Q5526833

66. 4-(.beta.-d-glucopyranosyloxy)benzyl Alcohol

67. .beta.-d-glucopyranoside, 4-(hydroxymethyl)phenyl

68. .beta.-d-glucopyranoside, 4-(hydroxymethyl)phenyl-

69. 4-hydroxybenzyl Alcohol 4-o-.beta.-d-glucopyranoside

70. Ncgc00346601-02_c13h18o7_beta-d-glucopyranoside, 4-(hydroxymethyl)phenyl

71. (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-(4-(hydroxymethyl)phenoxy)-tetrahydro-2h-pyran-3,4,5-triol

72. 4-(hydroxymethyl)phenyl Beta-d-glucopyranoside; (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 286.28 g/mol
Molecular Formula C13H18O7
XLogP3-0.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area120
Heavy Atom Count20
Formal Charge0
Complexity292
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1