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Also known as: 13007-85-7, Gluceptate sodium, Sodium glucoheptonate, Sodium (2r,3r,4s,5r,6r)-2,3,4,5,6,7-hexahydroxyheptanoate, Sodium gluceptate, Gluceptate sodium [usan]

Molecular Formula

C₇H₁₃NaO₈

Molecular Weight

248.16 g/mol

InChI Key

FMYOMWCQJXWGEN-WYRLRVFGSA-M

FDA UNII

3D49LE7HM2

1 2D Structure

13007-85-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate

2.1.2 InChI

InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6-;/m1./s1

2.1.3 InChI Key

FMYOMWCQJXWGEN-WYRLRVFGSA-M

2.1.4 Canonical SMILES

C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.[Na+]

2.1.5 Isomeric SMILES

C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O)O.[Na+]

2.2 Other Identifiers

2.2.1 UNII

3D49LE7HM2

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 13007-85-7

2. Gluceptate Sodium

3. Sodium Glucoheptonate

4. Sodium (2r,3r,4s,5r,6r)-2,3,4,5,6,7-hexahydroxyheptanoate

5. Sodium Gluceptate

6. Gluceptate Sodium [usan]

7. Glucoheptonic Acid Sodium Salt

8. H-quest C-100

9. 31138-65-5

10. Monosodium D-glycero-d-gulo-heptonate

11. Sodium .alpha.-glucoheptonate

12. Glucoheptonic Acid,sodium Salt

13. Sodium D-glycero-d-gulo-heptonate

14. 3d49le7hm2

15. Sodium .alpha.-d-glucoheptonate

16. Sodium Alpha-d-glucoheptonate

17. Sodium;(2r,3r,4s,5r,6r)-2,3,4,5,6,7-hexahydroxyheptanoate

18. Gluceptate Sodium (usan)

19. Sodium Alpha-glucoheptonate

20. Unii-3d49le7hm2

21. Einecs 235-849-8

22. D-gluco-heptonic Acid, Monosodium Salt

23. Monosodium Glucoheptonate

24. Dsstox_cid_7966

25. Ec 235-849-8

26. Dsstox_rid_78625

27. Dsstox_gsid_27966

28. Gluceptate Sodium [ii]

29. Schembl1479586

30. Chembl2106506

31. Sodium Gluceptate [inci]

32. Dtxsid50892018

33. Gluceptate Sodium [vandf]

34. Sodium D-glycero-d-guloheptanoate

35. Glucosecarboxylic Acid Sodium Salt

36. Gluceptate Sodium [who-dd]

37. Tox21_200936

38. Akos016009312

39. Ncgc00258490-01

40. Cas-31138-65-5

41. D-glycero-d-gulo-heptonic Acid Sodium Salt

42. Glucoheptonic Acid Sodium Salt [mi]

43. G0214

44. D04330

45. A806016

46. D-glycero-d-gulo-heptonic Acid, Sodium Salt (1:1)

47. Q27257058

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₃NaO₈
Molecular Weight	248.16 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	248.05081165 g/mol
Monoisotopic Mass	248.05081165 g/mol
Topological Polar Surface Area	162 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	213
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	2