tricalcium (1S,2R)-1,2-bis(oxidanyl)propane-1,2,3-tricarboxylate hydrate

Systemtic Name: tricalcium (1S,2R)-1,2-bis(oxidanyl)propane-1,2,3-tricarboxylate hydrate Openeye Name: tricalcium (1S,2R)-1,2-dihydroxypropane-1,2,3-tricarboxylate hydrate CAS Name: tricalcium (1S,2R)-1,2-dihydroxypropane-1,2,3-tricarboxylate hydrate IUPAC Name: tricalcium (1S,2R)-1,2-dihydroxypropane-1,2,3-tricarboxylate hydrate Traditional Name: tricalcium (1S,2R)-1,2-dihydroxypropane-1,2,3-tricarboxylate hydrate Formula: C12H12Ca3O17 MolecularWeight: 548.44748

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C6H8O8.3Ca.H2O/c2*7-2(8)1-6(14,5(12)13)3(9)4(10)11;;;;/h2*3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13);;;;1H2/q;;3*+2;/p-6/t2*3-,6-;;;;/m11..../s1