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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

Gastrodin

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 Formula	C₁₃H₁₈O₇
Molecular Weight	286.28 g/mol
XLogP3	-0.8
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	120
Heavy Atom Count	20
Formal Charge	0
Complexity	292
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

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