calcium; (E)-but-2-enedioate; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: calcium; (E)-but-2-enedioate; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: calcium (E)-but-2-enedioate citrate CAS Name: calcium; (E)-2-butenedioate; 2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name: calcium; (E)-but-2-enedioate; 2-hydroxypropane-1,2,3-tricarboxylate Traditional Name: calcium citrate fumarate Formula: C10H7CaO11-3 MolecularWeight: 343.23398

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C6H8O7.C4H4O4.Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)8;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);/q;;+2/p-5/b;2-1+;