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Chemistry

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Also known as: Calcium lactobionate, 110638-68-1, Unii-7d8yva497f, 7d8yva497f, Lactobionic acid, calcium salt (2:1), dihydrate, Calcium;(2r,3r,4r,5r)-2,3,5,6-tetrahydroxy-4-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate;dihydrate

Molecular Formula

C₂₄H₄₆CaO₂₆

Molecular Weight

790.7 g/mol

InChI Key

FALNADDKNDADFQ-WNSOHMSISA-L

FDA UNII

7D8YVA497F

1 2D Structure

Calcium Lactobionate Dihydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate;dihydrate

2.1.2 InChI

InChI=1S/2C12H22O12.Ca.2H2O/c2*13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;;;/h2*3-10,12-20H,1-2H2,(H,21,22);;2*1H2/q;;+2;;/p-2/t2*3-,4-,5+,6+,7-,8-,9-,10-,12+;;;/m11.../s1

2.1.3 InChI Key

FALNADDKNDADFQ-WNSOHMSISA-L

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.C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)[O-])O)O)O)O)O)O.O.O.[Ca+2]

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.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.O.O.[Ca+2]

2.2 Other Identifiers

2.2.1 UNII

7D8YVA497F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Calcium Lactobionate

2. 110638-68-1

3. Unii-7d8yva497f

4. 7d8yva497f

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

6. Calcium;(2r,3r,4r,5r)-2,3,5,6-tetrahydroxy-4-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate;dihydrate

7. Calcium;(2r,3r,4r,5r)-2,3,5,6-tetrahydroxy-4-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate;hydrate

8. Calcium Lactobionate [usan:usp]

9. Calciumlactobionatedihydrate

10. Calcium Lactobionate (usp)

11. Dtxsid10911810

12. Calcium Lactobionate [fcc]

13. Calcium Lactobionate [mart.]

14. Mfcd16661223

15. Calcium Lactobionate [usp-rs]

16. Calcium Lactobionate [who-dd]

17. Akos015896797

18. Calcium Lactobionate (1:2), Dihydrate

19. Calcium Lactobionate [usp Monograph]

20. D03296

21. Calcium Lactobionate (1:2), Dihydrate.

22. Calcium 4-o-hexopyranosylhexonate--water (1/2/2)

23. D-gluconic Acid, 4-o-.beta.-d-galactopyranosyl-, Calcium Salt (2:1), Dihydrate

24. D-gluconic Acid, 4-o-beta-d-galactopyranosyl-, Calcium Salt (2:1), Dihydrate

25. D-gluconic Acid, 4-o-beta-d-galactopyranosyl-, Calcium Salt (2:1), Dihydrate.

2.4 Create Date

2006-11-22

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₄₆CaO₂₆
Molecular Weight	790.7 g/mol
Hydrogen Bond Donor Count	18
Hydrogen Bond Acceptor Count	26
Rotatable Bond Count	14
Exact Mass	790.1903224 g/mol
Monoisotopic Mass	790.1903224 g/mol
Topological Polar Surface Area	443 Å²
Heavy Atom Count	51
Formal Charge	0
Complexity	400
Isotope Atom Count	0
Defined Atom Stereocenter Count	18
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5