tetracalcium; 2,3-bis(oxidanyl)butanedioate; 2-oxidanylpropane-1,2,3-tricarboxylate; phosphate; sulfate

Systemtic Name: tetracalcium; 2,3-bis(oxidanyl)butanedioate; 2-oxidanylpropane-1,2,3-tricarboxylate; phosphate; sulfate Openeye Name: tetracalcium 2,3-dihydroxybutanedioate citrate phosphate sulfate CAS Name: tetracalcium; 2,3-dihydroxybutanedioate; 2-hydroxypropane-1,2,3-tricarboxylate; phosphate; sulfate IUPAC Name: tetracalcium; 2,3-dihydroxybutanedioate; 2-hydroxypropane-1,2,3-tricarboxylate; phosphate; sulfate Traditional Name: tetracalcium citrate phosphate sulfate tartrate Formula: C10H9Ca4O21PS-2 MolecularWeight: 688.516621

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C6H8O7.C4H6O6.4Ca.H3O4P.H2O4S/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-1(3(7)8)2(6)4(9)10;;;;;2*1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2,5-6H,(H,7,8)(H,9,10);;;;;(H3,1,2,3,4);(H2,1,2,3,4)/q;;4*+2;;/p-10