hexacalcium 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: hexacalcium 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: hexacalcium tetracitrate CAS Name: hexacalcium 2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name: hexacalcium 2-hydroxypropane-1,2,3-tricarboxylate Traditional Name: hexacalcium tetracitrate Formula: C24H20Ca6O28 MolecularWeight: 996.8668

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/4C6H8O7.6Ca/c4*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;/h4*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;;/q;;;;6*+2/p-12