hexapotassium hexasodium 2-oxidanylpropane-1,2,3-tricarboxylate hydrate

Systemtic Name: hexapotassium hexasodium 2-oxidanylpropane-1,2,3-tricarboxylate hydrate Openeye Name: hexapotassium hexasodium pentacitrate hydrate CAS Name: hexapotassium hexasodium 2-hydroxypropane-1,2,3-tricarboxylate hydrate IUPAC Name: hexapotassium hexasodium 2-hydroxypropane-1,2,3-tricarboxylate hydrate Traditional Name: hexapotassium hexasodium pentacitrate hydrate Formula: C30H27K6Na6O36-3 MolecularWeight: 1336.0422

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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.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[K+].[K+].[K+].[K+].[K+].[K+]

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.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[K+].[K+].[K+].[K+].[K+].[K+]

InChI

InChI=1S/5C6H8O7.6K.6Na.H2O/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);;;;;;;;;;;;;1H2/q;;;;;12*+1;/p-15