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Calcium Ascorbate

Calcium Ascorbate

Synopsis, Chemistry

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Also known as: 5743-28-2, Calcium l-ascorbate dihydrate, Calcium ascorbate dihydrate, Calcium ascorbate (usp), Calcium ascorbate [usp], 183e4w213w

Molecular Formula

C₁₂H₁₈CaO₁₄

Molecular Weight

426.34 g/mol

InChI Key

RGJHWLDSRIHFKY-FWCDDDAWSA-L

FDA UNII

183E4W213W

1 2D Structure

Calcium Ascorbate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;dihydrate

2.1.2 InChI

InChI=1S/2C6H8O6.Ca.2H2O/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;;;/h2*2,5,7-10H,1H2;;2*1H2/q;;+2;;/p-2/t2*2-,5+;;;/m00.../s1

2.1.3 InChI Key

RGJHWLDSRIHFKY-FWCDDDAWSA-L

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

C([C@@H]([C@@H]1C(=C(C(=O)O1)[O-])O)O)O.C([C@@H]([C@@H]1C(=C(C(=O)O1)[O-])O)O)O.O.O.[Ca+2]

2.2 Other Identifiers

2.2.1 UNII

183E4W213W

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ester C

2.3.2 Depositor-Supplied Synonyms

1. 5743-28-2

2. Calcium L-ascorbate Dihydrate

3. Calcium Ascorbate Dihydrate

4. Calcium Ascorbate (usp)

5. Calcium Ascorbate [usp]

6. 183e4w213w

7. Ester-c

8. Ins No.302

9. Calcium (r)-5-((s)-1,2-dihydroxyethyl)-3,4-dihydroxyfuran-2(5h)-one Salt Dihydrate

10. Ins-302

11. Vitamin C (as Calcium Ascorbate)

12. Calcium Ascorbate [usan]

13. E-302

14. Unii-183e4w213w

15. Dsstox_cid_27687

16. Dsstox_rid_82503

17. Dsstox_gsid_47687

18. L-ascorbic Acid, Calcium Salt (2:1), Dihydrate

19. Calcium Ascorbate [ii]

20. Calcium Ascorbate [fcc]

21. Calcium Ascorbate [inci]

22. Chembl3184533

23. Dtxsid3047687

24. Calcium Ascorbate [vandf]

25. Calcium Ascorbate [usp-rs]

26. Tox21_303536

27. Acetic Acid, Calcium Salt, Dihydrate

28. Mfcd00149216

29. Calcium Ascorbate [ep Monograph]

30. Calcium Ascorbate [usp Monograph]

31. Ncgc00257476-01

32. E302

33. Cas-5743-28-2

34. Calcium Ascorbate Dihydrate [who-dd]

35. L(+)-ascorbicacidcalciumsaltdihydrate

36. D02293

37. Q283033

38. Calcium;(2r)-2-[(1s)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2h-furan-4-olate;dihydrate

2.4 Create Date

2011-12-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₈CaO₁₄
Molecular Weight	426.34 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	4
Exact Mass	426.0322461 g/mol
Monoisotopic Mass	426.0322461 g/mol
Topological Polar Surface Area	222 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	232
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antioxidants

Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues. (See all compounds classified as Antioxidants.)

Vitamins

Organic substances that are required in small amounts for maintenance and growth, but which cannot be manufactured by the human body. (See all compounds classified as Vitamins.)

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