Prestwick3_000452

Synopsis, Chemistry

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Also known as: 96-82-2, 4-o-beta-d-galactopyranosyl-d-gluconic acid, 4-(beta-d-galactosido)-d-gluconic acid, Chebi:55481, 65r938s4dv, Lactobionate

Molecular Formula

C₁₂H₂₂O₁₂

Molecular Weight

358.30 g/mol

InChI Key

JYTUSYBCFIZPBE-AMTLMPIISA-N

FDA UNII

65R938S4DV

1 2D Structure

Prestwick3_000452

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid

2.1.2 InChI

InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1

2.1.3 InChI Key

JYTUSYBCFIZPBE-AMTLMPIISA-N

2.1.4 Canonical SMILES

C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)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]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

65R938S4DV

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Calcium Lactobionate Anhydrous

2. Copper Lactobionate

3. Ferric Lactobionate

4. Lactobionate

5. Lactobionic Acid, Calcium Salt (2:1)

6. Lactobionic Acid, Monosodium Salt

2.3.2 Depositor-Supplied Synonyms

1. 96-82-2

2. 4-o-beta-d-galactopyranosyl-d-gluconic Acid

3. 4-(beta-d-galactosido)-d-gluconic Acid

4. Chebi:55481

5. 65r938s4dv

6. Lactobionate

7. (2r,3r,4r,5r)-2,3,5,6-tetrahydroxy-4-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic Acid

8. Dsstox_cid_28787

9. Dsstox_rid_83056

10. Dsstox_gsid_48861

11. (2r,3r,4r,5r)-2,3,5,6-tetrahydroxy-4-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanoic Acid

12. Mfcd00078147

13. Unii-65r938s4dv

14. Maltobionic-acid

15. Cas-96-82-2

16. Ncgc00016356-01

17. (2r,3r,4r,5r)-2,3,5,6-tetrahydroxy-4-(((2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)hexanoic Acid

18. Prestwick_560

19. Einecs 202-538-3

20. Lactobionic Acid, Purum

21. Lactobionic Acid, 97%

22. 110638-68-1

23. Prestwick0_000452

24. Prestwick1_000452

25. Prestwick2_000452

26. Prestwick3_000452

27. D-gluconic Acid, 4-o-b-d-galactopyranosyl-

28. D-gluconic Acid, 4-o-.beta.-d-galactopyranosyl-

29. Schembl24870

30. Bspbio_000524

31. Lactobionic Acid [ii]

32. Lactobionic Acid [mi]

33. Spbio_002463

34. Bpbio1_000578

35. Lactobionic Acid [inci]

36. Chembl3039602

37. Dtxsid3048861

38. Lactobionic Acid [mart.]

39. Lactobionic Acid [usp-rs]

40. Lactobionic Acid [who-dd]

41. Hms1569k06

42. Hms2096k06

43. Amy32686

44. Hy-n7059

45. Zinc4215172

46. 96-82-2, Cgmp

47. Methyl (r)-(-)-2-chloromandelate

48. Tox21_113353

49. S4964

50. Akos015896798

51. Akos015924795

52. Lactobionic Acid [ep Impurity]

53. Tox21_113353_1

54. Ccg-214227

55. Cs-w011829

56. Lactobionic Acid [ep Monograph]

57. Lactobionic Acid, Cell Impermeant Agent

58. Ncgc00179532-01

59. Ncgc00179532-03

60. 4-o-beta-galactopyranosyl-d-gluconic Acid

61. As-16070

62. L0005

63. D70310

64. 078l147

65. Q6138969

66. D0229170-c0ec-40fc-a777-bf34018eed2a

67. Lactobionic Acid, European Pharmacopoeia (ep) Reference Standard

68. Wurcs=2.0/2,2,1/[a2122h][a2112h-1b_1-5]/1-2/a4-b1

69. (2r,3r,4r,5r)-2,3,5,6-tetrahydroxy-4-((2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)hexanoic Acid

70. 2,3,5,6-tetrahydroxy-4-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanoic Acid

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₂O₁₂
Molecular Weight	358.30 g/mol
XLogP3	-5
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Exact Mass	358.11112613 g/mol
Monoisotopic Mass	358.11112613 g/mol
Topological Polar Surface Area	218 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	406
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1