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Chemistry

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Also known as: 99-20-7, D-trehalose, D-(+)-trehalose, Mycose, Alpha,alpha-trehalose, Ergot sugar

Molecular Formula

C₁₂H₂₂O₁₁

Molecular Weight

342.30 g/mol

InChI Key

HDTRYLNUVZCQOY-LIZSDCNHSA-N

FDA UNII

B8WCK70T7I

Trehalose is a metabolite found in or produced by Saccharomyces cerevisiae.

1 2D Structure

Trehalose API

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol

2.1.2 InChI

InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

2.1.3 InChI Key

HDTRYLNUVZCQOY-LIZSDCNHSA-N

2.1.4 Canonical SMILES

C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O

2.1.5 Isomeric SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

B8WCK70T7I

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 99-20-7

2. D-trehalose

3. D-(+)-trehalose

4. Mycose

5. Alpha,alpha-trehalose

6. Ergot Sugar

7. Alpha-d-trehalose

8. Cabaletta

9. Mushroom Sugar

10. D-(+)-trehalose, Anhydrous

11. D-(+)-trehalose Anhydrous

12. Trehaose

13. Alpha-d-glucopyranosyl-alpha-d-glucopyranoside

14. Treha

15. Alpha-trehalose

16. Trehalose, Dihydrate

17. Natural Trehalose

18. Chebi:16551

19. Alpha,alpha'-trehalose

20. Alpha,alpha'-d-trehalose

21. Alpha-d-glucopyranoside, Alpha-d-glucopyranosyl

22. B8wck70t7i

23. Alpha-d-glucopyranosyl Alpha-d-glucopyranoside

24. Nsc-2093

25. (2r,2'r,3s,3's,4s,4's,5r,5'r,6r,6'r)-6,6'-oxybis(2-(hydroxymethyl)tetrahydro-2h-pyran-3,4,5-triol)

26. (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol

27. .alpha.,.alpha.-trehalose

28. Thealoz

29. Nsc 2093

30. Mfcd00006628

31. Tre

32. D(+)-trehalose

33. Trehalose, Alpha,alpha'-

34. Unii-b8wck70t7i

35. Trehalose [inn:ban:nf]

36. Trehalose P

37. D(+)trehalose

38. A-d-glucopyranoside

39. Trehalose (8ci)

40. Einecs 202-739-6

41. D-trehalose-anhydrous

42. Glc(a1-1a)glc

43. 2b1q

44. Trehalose [fcc]

45. .alpha.-d-glucopyranosyl-.alpha.-d-glucopyranoside

46. Delta-trehalose-anhydrous

47. Trehalose [mi]

48. Trehalose [inci]

49. Bmse000125

50. Bmse000815

51. Bmse000876

52. Schembl8739

53. Trehalose [usp-rs]

54. Trehalose [who-dd]

55. Chembl1236395

56. Dtxsid3048102

57. Chebi:140775

58. Hms3886n22

59. Hy-n1132

60. Zinc4095531

61. Bdbm50235450

62. S9348

63. A-d-glucopyranosyl A-d-glucopyranoside

64. Akos016010347

65. Am83982

66. Ccg-208048

67. Db12310

68. Alpha-d-glcp-(1<->1)-alpha-d-glcp

69. Smp1_000299

70. Alpha-d-glcp-(1↔1)-alpha-d-glcp

71. Ncgc00248923-01

72. As-10470

73. Cs-0016421

74. T0331

75. T0832

76. Alpha-d-glucopyranosyl-alpha-d-glucopyranoside.

77. C01083

78. F14769

79. A854452

80. Q421773

81. 1-o-alpha-d-glucopyranosyl-alpha-d-glucopyranoside

82. Alpha-d-glucopyranoside, A-d-glucopyranosyl (9ci)

83. Brd-k54028654-001-01-8

84. 1-[(1->4)-alpha-d-glucosyl]n-alpha-d-glucopyranoside

85. 695ee371-8df9-4915-942e-8b5ea4c7cf09

86. Wurcs=2.0/1,2,1/[a2122h-1a_1-5]/1-1/a1-b1

87. (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₂O₁₁
Molecular Weight	342.30 g/mol
XLogP3	-4.2
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	342.11621151 g/mol
Monoisotopic Mass	342.11621151 g/mol
Topological Polar Surface Area	190 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	348
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1