CDK     0306170843

  9  7  0  0  0  0  0  0  0  0999 V2000
   17.7680   -7.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4818   -8.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0543   -8.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7680   -7.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1989   -7.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9126   -8.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6263   -7.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9126   -9.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2234   -8.2099    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  1  4  2  0  0  0  0 
  2  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
M  CHG  1   3  -1
M  CHG  1   7  -1
M  CHG  1   9   2
M  END
> <ID>
CHEBI:31607

> <NAME>
Ferrous fumarate

> <STAR>
2

> <SYNONYM>
Ferrous fumarate

> <FORMULA>
C4H2FeO4; C4H2FeO4

> <MASS>
169.902

> <MONOISOTOPIC_MASS>
169.93025

> <CHARGE>
0

> <SMILES>
C(/C=C/C([O-])=O)([O-])=O.[Fe+2]

> <INCHI>
InChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1+;

> <INCHIKEY>
PMVSDNDAUGGCCE-TYYBGVCCSA-L

> <CAS_REGISTRY_NUMBER>
141-01-5

> <KEGG_DRUG_ACCESSION>
D01194

$$$$