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Technical details about Calcium Bromolactobionate, learn more about the structure, uses, toxicity, action, side effects and more

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2D Structure
1. Also known as: Ft-0656156
Molecular Formula
C24H42Br2Ca2O24
Molecular Weight
954.5  g/mol
InChI Key
SPLCCDNCDMBUIX-UHFFFAOYSA-J

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
dicalcium;2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate;dibromide
2.1.2 InChI
InChI=1S/2C12H22O12.2BrH.2Ca/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*1H;;/q;;;;2*+2/p-4
2.1.3 InChI Key
SPLCCDNCDMBUIX-UHFFFAOYSA-J
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.[Ca+2].[Ca+2].[Br-].[Br-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Ft-0656156

2.3 Create Date
2009-08-08
3 Chemical and Physical Properties
Molecular Weight 954.5 g/mol
Molecular Formula C24H42Br2Ca2O24
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count26
Rotatable Bond Count14
Exact Mass953.96641 g/mol
Monoisotopic Mass951.96846 g/mol
Topological Polar Surface Area441 Ų
Heavy Atom Count52
Formal Charge0
Complexity400
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count18
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count6
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