Compound Summary for: CID 117420

Molecular Formula: C12H14MgO12   Molecular Weight: 374.53736   InChIKey: GVWQIWXQRZHSGA-ZZMNMWMASA-L
Compound Information
CID 117420
Create Date: 2005-08-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 374.53736 [g/mol]
Molecular FormulaC12H14MgO12
H-Bond Donor6
H-Bond Acceptor12
Rotatable Bond Count4
Exact Mass374.033568
MonoIsotopic Mass374.033568
Topological Polar Surface Area220
Heavy Atom Count25
Formal Charge0
Complexity232
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Descriptors
IUPAC Namemagnesium;(5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxofuran-2-olate
InChIInChI=1S/2C6H8O6.Mg/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-8,10-11H,1H2;/q;;+2/p-2/t2*2-,5+;/m00./s1
InChIKeyGVWQIWXQRZHSGA-ZZMNMWMASA-L
Canonical SMILESC(C(C1C(=O)C(=C(O1)[O-])O)O)O.C(C(C1C(=O)C(=C(O1)[O-])O)O)O.[Mg+2]
Isomeric SMILESC([C@@H]([C@@H]1C(=O)C(=C(O1)[O-])O)O)O.C([C@@H]([C@@H]1C(=O)C(=C(O1)[O-])O)O)O.[Mg+2]
Old Version Substance Information