calcium (3S,4S)-3,4,6-tris(oxidanyl)-2,5-bis(oxidanylidene)hexanoate

Systemtic Name: calcium (3S,4S)-3,4,6-tris(oxidanyl)-2,5-bis(oxidanylidene)hexanoate Openeye Name: calcium (3S,4S)-3,4,6-trihydroxy-2,5-dioxo-hexanoate CAS Name: calcium (3S,4S)-3,4,6-trihydroxy-2,5-dioxohexanoate IUPAC Name: calcium (3S,4S)-3,4,6-trihydroxy-2,5-dioxohexanoate Traditional Name: calcium (3S,4S)-3,4,6-trihydroxy-2,5-diketo-hexanoate Formula: C12H14CaO14 MolecularWeight: 422.30916

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C6H8O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*3-4,7,9-10H,1H2,(H,12,13);/q;;+2/p-2/t2*3-,4+;/m11./s1