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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 0o43j7044t, 104376-80-9, Manganese, bis(d-gluconato-o1,o2)-, dihydrate, (t-4)-, Unii-0o43j7044t, Dtxsid30146440, Manganese, bis(d-gluconato-kappao1,kappao2)-, dihydrate, (t-4)-

Molecular Formula

C₁₂H₂₆MnO₁₆

Molecular Weight

481.26 g/mol

InChI Key

FLRDKVYYXANFFA-SYAJEJNSSA-L

FDA UNII

0O43J7044T

1 2D Structure

Manganese Gluconate Dihydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

manganese(2+);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;dihydrate

2.1.2 InChI

InChI=1S/2C6H12O7.Mn.2H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h2*2-5,7-11H,1H2,(H,12,13);;2*1H2/q;;+2;;/p-2/t2*2-,3-,4+,5-;;;/m11.../s1

2.1.3 InChI Key

FLRDKVYYXANFFA-SYAJEJNSSA-L

2.1.4 Canonical SMILES

C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.O.O.[Mn+2]

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

0O43J7044T

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 0o43j7044t

2. 104376-80-9

3. Manganese, Bis(d-gluconato-o1,o2)-, Dihydrate, (t-4)-

4. Unii-0o43j7044t

5. Dtxsid30146440

6. Manganese, Bis(d-gluconato-kappao1,kappao2)-, Dihydrate, (t-4)-

7. Manganese Gluconate (dihydrate)

8. Q27237017

9. Manganese, Bis(d-gluconato-.kappa.o1,.kappa.o2)-, Dihydrate, (t-4)-

2.4 Create Date

2013-07-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₆MnO₁₆
Molecular Weight	481.26 g/mol
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	8
Exact Mass	481.060128 g/mol
Monoisotopic Mass	481.060128 g/mol
Topological Polar Surface Area	285 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	165
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5