Marvin  10281115502D          

 13  9  0  0  0  0            999 V2000
   10.1150  -11.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4005  -11.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1150  -10.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8294  -11.5448    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.1077  -13.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077  -13.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3932  -12.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8221  -12.7350    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.2514  -12.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6639  -11.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6639  -12.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264  -12.1925    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.3712  -12.1465    0.0000 Pr  0  1  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  1  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  5  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  CHG  4   4  -1   8  -1  12  -1  13   3
M  END
> <ID>
CHEBI:63078

> <NAME>
praseodymium acetate

> <DEFINITION>
A praseodymium molecular entity in which a praseodymium(3+) cation is associated with three acetate anions. Used as a heavy atom in protein crystallography experiments (multiple-wavelength anomalous dispersion, multiple isomorphous replacement).

> <STAR>
3

> <SYNONYM>
Praseodymium(3+) acetate; praseodymium(III) acetate; Pr(III) acetate; Acetic acid, praseodymium(3+) salt (3:1)

> <FORMULA>
C6H9O6Pr

> <MASS>
318.03970

> <MONOISOTOPIC_MASS>
317.94757

> <CHARGE>
0

> <SMILES>
[Pr+3].CC([O-])=O.CC([O-])=O.CC([O-])=O

> <INCHI>
InChI=1S/3C2H4O2.Pr/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3

> <INCHIKEY>
KPXRPRLCONABEG-UHFFFAOYSA-K

> <CAS_REGISTRY_NUMBER>
6192-12-7

> <REAXYS_REGISTRY_NUMBER>
3693606

> <CHEMIDPLUS>
6192-12-7

$$$$