tricalcium 2-oxidanylpropane-1,2,3-tricarboxylate tetrahydrate

Systemtic Name: tricalcium 2-oxidanylpropane-1,2,3-tricarboxylate tetrahydrate Openeye Name: tricalcium dicitrate tetrahydrate CAS Name: tricalcium 2-hydroxypropane-1,2,3-tricarboxylate tetrahydrate IUPAC Name: tricalcium 2-hydroxypropane-1,2,3-tricarboxylate tetrahydrate Traditional Name: tricalcium dicitrate tetrahydrate Formula: C12H18Ca3O18 MolecularWeight: 570.49452

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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.O.O.O.O.[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.O.O.O.O.[Ca+2].[Ca+2].[Ca+2]

InChI

InChI=1S/2C6H8O7.3Ca.4H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;4*1H2/q;;3*+2;;;;/p-6