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

Systemtic Name: hexacalcium; 2-oxidanylbutanedioate; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: hexacalcium 2-hydroxybutanedioate dicitrate CAS Name: hexacalcium; 2-hydroxybutanedioate; 2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name: hexacalcium; 2-hydroxybutanedioate; 2-hydroxypropane-1,2,3-tricarboxylate Traditional Name: hexacalcium 2-hydroxysuccinate dicitrate Formula: C24H22Ca6O29 MolecularWeight: 1014.88208

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Descriptors Computed from Structure

Canonical SMILES:

C(C(C(=O)[O-])O)C(=O)[O-].C(C(C(=O)[O-])O)C(=O)[O-].C(C(C(=O)[O-])O)C(=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(C(=O)[O-])O)C(=O)[O-].C(C(C(=O)[O-])O)C(=O)[O-].C(C(C(=O)[O-])O)C(=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/2C6H8O7.3C4H6O5.6Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*5-2(4(8)9)1-3(6)7;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*2,5H,1H2,(H,6,7)(H,8,9);;;;;;/q;;;;;6*+2/p-12