tetracalcium; 2-oxidanylbutanedioate; 2-oxidanylpropane-1,2,3-tricarboxylate; heptahydrate

Systemtic Name: tetracalcium; 2-oxidanylbutanedioate; 2-oxidanylpropane-1,2,3-tricarboxylate; heptahydrate Openeye Name: tetracalcium 2-hydroxybutanedioate dicitrate heptahydrate CAS Name: tetracalcium; 2-hydroxybutanedioate; 2-hydroxypropane-1,2,3-tricarboxylate; heptahydrate IUPAC Name: tetracalcium; 2-hydroxybutanedioate; 2-hydroxypropane-1,2,3-tricarboxylate; heptahydrate Traditional Name: tetracalcium 2-hydroxysuccinate dicitrate heptahydrate Formula: C16H28Ca4O26 MolecularWeight: 796.68992

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C6H8O7.C4H6O5.4Ca.7H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7;;;;;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5H,1H2,(H,6,7)(H,8,9);;;;;7*1H2/q;;;4*+2;;;;;;;/p-8