hexacalcium 2-oxidanylpropanoate diphosphate

Systemtic Name: hexacalcium 2-oxidanylpropanoate diphosphate Openeye Name: hexacalcium 2-hydroxypropanoate diphosphate CAS Name: hexacalcium 2-hydroxypropanoate diphosphate IUPAC Name: hexacalcium 2-hydroxypropanoate diphosphate Traditional Name: hexacalcium lactate diphosphate Formula: C18H30Ca6O26P2 MolecularWeight: 964.830722

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/6C3H6O3.6Ca.2H3O4P/c6*1-2(4)3(5)6;;;;;;;2*1-5(2,3)4/h6*2,4H,1H3,(H,5,6);;;;;;;2*(H3,1,2,3,4)/q;;;;;;6*+2;;/p-12