1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

cobalt(2+);(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoic acid

2.1.2 InChI

InChI=1S/C6H12O7.Co/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+2/t2-,3-,4+,5-;/m0./s1

2.1.3 InChI Key

ADBDSOAUIVHRFK-OSQBQZLYSA-N

2.1.4 Canonical SMILES

C(C(C(C(C(C(=O)O)O)O)O)O)O.[Co+2]

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 71957-08-9

2. Cobalt(2+);(2s,3r,4s,5s)-2,3,4,5,6-pentahydroxyhexanoic Acid

3. Dtxsid60222241

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₂CoO₇+₂
Molecular Weight	255.09 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	254.991496 g/mol
Monoisotopic Mass	254.991496 g/mol
Topological Polar Surface Area	138 Å²
Heavy Atom Count	14
Formal Charge	2
Complexity	170
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	2

Cobalt(II) Gluconate