heptacalcium 2-oxidanylpropane-1,2,3-tricarboxylate carbonate diphosphate

Systemtic Name: heptacalcium 2-oxidanylpropane-1,2,3-tricarboxylate carbonate diphosphate Openeye Name: heptacalcium carbonate dicitrate diphosphate CAS Name: heptacalcium 2-hydroxypropane-1,2,3-tricarboxylate carbonate diphosphate IUPAC Name: heptacalcium 2-hydroxypropane-1,2,3-tricarboxylate carbonate diphosphate Traditional Name: heptacalcium carbonate dicitrate diphosphate Formula: C13H10Ca7O25P2 MolecularWeight: 908.697022

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

InChI

InChI=1S/2C6H8O7.CH2O3.7Ca.2H3O4P/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;;;;;;;2*1-5(2,3)4/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,2,3,4);;;;;;;;2*(H3,1,2,3,4)/q;;;7*+2;;/p-14