CDK     0306170843

 14 12  0  0  0  0  0  0  0  0999 V2000
   18.3062   -8.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1312   -8.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8915   -7.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8915   -9.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7563   -9.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4694   -9.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1784   -9.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6047   -9.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4769   -8.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6037  -10.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3183  -10.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8881  -10.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4694   -8.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1628   -8.4451    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0 
  4  8  1  0  0  0  0 
  1  4  1  0  0  0  0 
  4  9  1  0  0  0  0 
  1  2  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 12  2  0  0  0  0 
  1  3  1  0  0  0  0 
  6 13  2  0  0  0  0 
  6  7  1  0  0  0  0 
M  CHG  1   3  -1
M  CHG  1   5  -1
M  CHG  1  11  -1
M  CHG  1  14   3
M  ISO  1  14  59
M  END
> <ID>
CHEBI:31605

> <NAME>
Ferric citrate (59 Fe)

> <STAR>
2

> <SYNONYM>
Ferric citrate (59 Fe)

> <FORMULA>
C6H5O7.[59Fe]

> <MASS>
248.034

> <MONOISOTOPIC_MASS>
247.93841

> <CHARGE>
0

> <SMILES>
C(C(CC([O-])=O)(CC([O-])=O)O)(=O)[O-].[59Fe+3]

> <INCHI>
InChI=1S/C6H8O7.Fe/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3/i;1+3

> <INCHIKEY>
NPFOYSMITVOQOS-GJNDDOAHSA-K

> <CAS_REGISTRY_NUMBER>
54063-42-2

> <KEGG_DRUG_ACCESSION>
D02464

$$$$