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

Systemtic Name: tricalcium 2-oxidanylpropane-1,2,3-tricarboxylate hydrate Openeye Name: tricalcium dicitrate hydrate CAS Name: tricalcium 2-hydroxypropane-1,2,3-tricarboxylate hydrate IUPAC Name: tricalcium 2-hydroxypropane-1,2,3-tricarboxylate hydrate Traditional Name: tricalcium dicitrate hydrate Formula: C12H12Ca3O15 MolecularWeight: 516.44868

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

InChI

InChI=1S/2C6H8O7.3Ca.H2O/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);;;;1H2/q;;3*+2;/p-6