pentacalcium 2-oxidanylpropane-1,2,3-tricarboxylate dicarbonate

Systemtic Name: pentacalcium 2-oxidanylpropane-1,2,3-tricarboxylate dicarbonate Openeye Name: pentacalcium dicarbonate dicitrate CAS Name: pentacalcium 2-hydroxypropane-1,2,3-tricarboxylate dicarbonate IUPAC Name: pentacalcium 2-hydroxypropane-1,2,3-tricarboxylate dicarbonate Traditional Name: pentacalcium dicarbonate dicitrate Formula: C14H10Ca5O20 MolecularWeight: 698.6072

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

InChI

InChI=1S/2C6H8O7.2CH2O3.5Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;2*2-1(3)4;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*(H2,2,3,4);;;;;/q;;;;5*+2/p-10