Calcium Lactate Gluconate

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Also known as: 11116-97-5, Calcium;2-hydroxypropanoate;(2r,3s,4r,5r)-2,3,4,5,6-pentahydroxyhexanoate, Calciumlactategluconate, Schembl303216, Chembl3707385, Q414151

Molecular Formula

C₉H₁₆CaO₁₀

Molecular Weight

324.29 g/mol

InChI Key

PWKNEBQRTUXXLT-ZBHRUSISSA-L

1 2D Structure

Calcium Lactate Gluconate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

2.1.2 InChI

InChI=1S/C6H12O7.C3H6O3.Ca/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-2(4)3(5)6;/h2-5,7-11H,1H2,(H,12,13);2,4H,1H3,(H,5,6);/q;;+2/p-2/t2-,3-,4+,5-;;/m1../s1

2.1.3 InChI Key

PWKNEBQRTUXXLT-ZBHRUSISSA-L

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 11116-97-5

2. Calcium;2-hydroxypropanoate;(2r,3s,4r,5r)-2,3,4,5,6-pentahydroxyhexanoate

3. Calciumlactategluconate

4. Schembl303216

5. Chembl3707385

6. Q414151

7. 814-80-2 And 18016-24-5

8. Calcium,(d-gluconato)(2-hydroxypropanoato)-

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₆CaO₁₀
Molecular Weight	324.29 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	324.0369376 g/mol
Monoisotopic Mass	324.0369376 g/mol
Topological Polar Surface Area	202 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	218
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3