iron(2+); iron(3+); 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: iron(2+); iron(3+); 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: triferric triferrous pentacitrate CAS Name: 2-hydroxypropane-1,2,3-tricarboxylate; iron(2+); iron(3+) IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylate; iron(2+); iron(3+) Traditional Name: triferric triferrous pentacitrate Formula: C30H25Fe6O35 MolecularWeight: 1280.5685

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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(C(=O)[O-])C(CC(=O)[O-])(C(=O)[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.[Fe+2].[Fe+2].[Fe+2].[Fe+3].[Fe+3].[Fe+3]

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(C(=O)[O-])C(CC(=O)[O-])(C(=O)[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.[Fe+2].[Fe+2].[Fe+2].[Fe+3].[Fe+3].[Fe+3]

InChI

InChI=1S/5C6H8O7.6Fe/c5*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;/h5*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;;/q;;;;;3*+2;3*+3/p-15