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    Chemistry

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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
    13007-85-7
    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 Weight 248.16 g/mol
    Molecular Formula C7H13NaO8
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count6
    Exact Mass248.05081165 g/mol
    Monoisotopic Mass248.05081165 g/mol
    Topological Polar Surface Area162 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity213
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

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