calcium (3S,4R,5R)-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexanoate hydrate

Systemtic Name: calcium (3S,4R,5R)-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexanoate hydrate Openeye Name: calcium (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo-hexanoate hydrate CAS Name: calcium (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate hydrate IUPAC Name: calcium (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate hydrate Traditional Name: calcium (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-keto-hexanoate hydrate Formula: C12H20CaO15 MolecularWeight: 444.3562

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C6H10O7.Ca.H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;/h2*2-4,7-10H,1H2,(H,12,13);;1H2/q;;+2;/p-2/t2*2-,3-,4+;;/m11../s1