61300
  -OEChem-05261303092D

 19 17  0     0  0  0  0  0  0999 V2000
    4.6282   -0.7078    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    7.7198    0.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100   -1.3313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0084   -1.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282    0.2922    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7272   -1.1417    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1875    1.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8188   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7198   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9412   -1.2208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1761   -0.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9894    0.8311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    1.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7661    0.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  CHG  4   1   3   3  -1   5  -1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
61300

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
211

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAAACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABABYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ferric;citrate

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxypropane-1,2,3-tricarboxylate;iron(3+)

> <PUBCHEM_IUPAC_NAME>
2-hydroxypropane-1,2,3-tricarboxylate;iron(3+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
iron(3+);2-oxidanylpropane-1,2,3-tricarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ferric;citrate

> <PUBCHEM_IUPAC_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

> <PUBCHEM_IUPAC_INCHIKEY>
NPFOYSMITVOQOS-UHFFFAOYSA-K

> <PUBCHEM_EXACT_MASS>
244.938465

> <PUBCHEM_MOLECULAR_FORMULA>
C6H5FeO7

> <PUBCHEM_MOLECULAR_WEIGHT>
244.9447

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

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

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.938465

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$