Mrv0541 02241220102D          

 54 48  0  0  0  0            999 V2000
   -0.8953   -1.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -2.1835    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1175   -0.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252    0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -1.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    0.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859    0.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -1.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -3.9493    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -0.5878    2.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    1.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    0.9635    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8100    3.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1194    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    2.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368    3.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705    2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    3.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705    2.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    1.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    1.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.0263    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8952    2.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    3.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496    2.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188   -2.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040   -2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040   -3.5087    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7966   -1.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793   -1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -2.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -0.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -1.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -2.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -4.1877    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 39  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 52  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 49  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  6   3  -1  14   3  17  -1  30  -1  43  -1  54   1
M  END
> <DATABASE_ID>
CHEM029955

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Fe+3].OCC(O)C(O)C(O)C(O)C([O-])=O.OCC(O)C(O)C(O)C(O)C([O-])=O.OCC(O)C(O)C(O)C(O)C([O-])=O.OCC(O)C(O)C(O)C(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/4C6H12O7.Fe.Na/c4*7-1-2(8)3(9)4(10)5(11)6(12)13;;/h4*2-5,7-11H,1H2,(H,12,13);;/q;;;;+3;+1/p-4

> <INCHI_KEY>
OZNJXEMJJHFYON-UHFFFAOYSA-J

> <FORMULA>
C24H44FeNaO28

> <MOLECULAR_WEIGHT>
859.424

> <EXACT_MASS>
859.126622632

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.75459216185539

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion sodium tetrakis(2,3,4,5,6-pentahydroxyhexanoate)

> <JCHEM_LOGP>
-3.4097443106666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724512

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
141.28

> <JCHEM_REFRACTIVITY>
49.10809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion sodium tetrakis(2,3,4,5,6-pentahydroxyhexanoate)

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ferrlecit

> <CAS>
34089-81-1

$$$$