Compound Summary for: CID 21967

Molecular Formula: C12H14CaO12   Molecular Weight: 390.31036   InChIKey: RHXPDRAHMJQEJT-DDZDWLNUSA-L
Compound Information
CID 21967
Create Date: 2005-08-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 390.31036 [g/mol]
Molecular FormulaC12H14CaO12
H-Bond Donor6
H-Bond Acceptor12
Rotatable Bond Count4
Exact Mass390.011117
MonoIsotopic Mass390.011117
Topological Polar Surface Area220
Heavy Atom Count25
Formal Charge0
Complexity232
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Descriptors
IUPAC Namecalcium;5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxofuran-2-olate
InChIInChI=1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-8,10-11H,1H2;/q;;+2/p-2/t2*2-,5?;/m00./s1
InChIKeyRHXPDRAHMJQEJT-DDZDWLNUSA-L
Canonical SMILESC(C(C1C(=O)C(=C(O1)[O-])O)O)O.C(C(C1C(=O)C(=C(O1)[O-])O)O)O.[Ca+2]
Isomeric SMILESC([C@@H](C1C(=O)C(=C(O1)[O-])O)O)O.C([C@@H](C1C(=O)C(=C(O1)[O-])O)O)O.[Ca+2]
Old Version Substance Information