NP-MRD: Showing NP-Card for Ferrlecit (NP0338226)

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Record Information

Version

2.0

Created at

2024-09-11 14:27:46 UTC

Updated at

2024-09-11 14:27:46 UTC

NP-MRD ID

NP0338226

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ferrlecit

Description

Ferrlecit was first documented in 2005 (PMID: 15957553). Based on a literature review a significant number of articles have been published on Ferrlecit (PMID: 29999818) (PMID: 33621099) (PMID: 30676753) (PMID: 29857115) (PMID: 29439469) (PMID: 29303999).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262316592D          

 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


  Mrv2104 05262316592D          

 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>
NP0338226

> <DATABASE_NAME>
NP-MRD

> <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=1/4C6H12O7.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-UHFFFAOYNA-J

> <FORMULA>
C24H44FeNaO28

> <MOLECULAR_WEIGHT>
859.423

> <EXACT_MASS>
859.126616

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
16.753483175598113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) 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>
0

> <JCHEM_PKA>
12.593710458724514

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.388205574321856

> <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+) sodium tetragluconate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -1.671  -1.928   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.819  -2.646   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.819  -4.076   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      -9.553  -0.064   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.260   0.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.971  -0.350   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.260  -1.928   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.538   1.799   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.683   0.221   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.249  -0.350   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.960   0.365   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.249  -1.928   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.397  -2.931   0.000  0.00  0.00           O+0
HETATM   14 Fe   UNK     0      -2.613  -7.372   0.000  0.00  0.00          Fe+3
HETATM   15  O   UNK     0      -1.097   4.091   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.245   3.229   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.245   1.799   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      -8.979   5.810   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.690   6.525   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.398   5.524   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.827   4.091   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.967   7.817   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.109   6.095   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.678   5.524   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.530   6.240   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.678   4.091   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.823   3.087   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.553   2.342   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.405   1.480   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.405   0.049   0.000  0.00  0.00           O-1
HETATM   31  O   UNK     0       1.671   4.061   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.960   4.775   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.252   3.775   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.822   2.342   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.683   6.068   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.541   4.346   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.971   3.775   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.119   4.490   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.971   2.342   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.827   1.338   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.368  -4.257   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.221  -5.119   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.221  -6.550   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0       1.487  -2.538   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.788  -1.823   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.068  -2.824   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.638  -4.257   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.498  -0.531   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.357  -2.253   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.787  -2.824   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.935  -2.108   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.787  -4.257   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.643  -5.261   0.000  0.00  0.00           O+0
HETATM   54 Na   UNK     0       2.441  -7.817   0.000  0.00  0.00          Na+1
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    6    8   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    2   10   13                                                  
CONECT   13   12                                                            
CONECT   15   16                                                            
CONECT   16   15   17   26                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   20   22   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   16   24   27                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   28   30   39                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   33   35   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   29   37   40                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   41   43   52                                                  
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   46   48   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   42   50   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₄FeNaO₂₈

Average Mass

859.4230 Da

Monoisotopic Mass

859.12662 Da

IUPAC Name

iron(3+) sodium tetrakis(2,3,4,5,6-pentahydroxyhexanoate)

Traditional Name

iron(3+) sodium tetragluconate

CAS Registry Number

Not Available

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=1/4C6H12O7.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-UHFFFAOYNA-J

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.4	ChemAxon
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.28 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	49.11 m³·mol⁻¹	ChemAxon
Polarizability	16.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sodium ferric gluconate complex

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Sodium Ferric Gluconate Complex.. 2006. [PubMed:29999818 ]
Brandis JEP, Kihn KC, Taraban MB, Schnorr J, Confer AM, Batelu S, Sun D, Rodriguez JD, Jiang W, Goldberg DP, Langguth P, Stemmler TL, Yu YB, Kane MA, Polli JE, Michel SLJ: Evaluation of the Physicochemical Properties of the Iron Nanoparticle Drug Products: Brand and Generic Sodium Ferric Gluconate. Mol Pharm. 2021 Apr 5;18(4):1544-1557. doi: 10.1021/acs.molpharmaceut.0c00922. Epub 2021 Feb 23. [PubMed:33621099 ]
Neu HM, Alexishin SA, Brandis JEP, Williams AMC, Li W, Sun D, Zheng N, Jiang W, Zimrin A, Fink JC, Polli JE, Kane MA, Michel SLJ: Snapshots of Iron Speciation: Tracking the Fate of Iron Nanoparticle Drugs via a Liquid Chromatography-Inductively Coupled Plasma-Mass Spectrometric Approach. Mol Pharm. 2019 Mar 4;16(3):1272-1281. doi: 10.1021/acs.molpharmaceut.8b01215. Epub 2019 Feb 14. [PubMed:30676753 ]
Pai AB, Pai MP, Meyer DE, Bales BC, Cotero VE, Zheng N, Jiang W: In vitro and in vivo DFO-chelatable labile iron release profiles among commercially available intravenous iron nanoparticle formulations. Regul Toxicol Pharmacol. 2018 Aug;97:17-23. doi: 10.1016/j.yrtph.2018.05.014. Epub 2018 May 29. [PubMed:29857115 ]
Matta MK, Beekman CR, Gandhi A, Narayanasamy S, Thomas CD, Mohammad A, Stewart S, Xu L, Chockalingam A, Shea K, Patel V, Rouse R: Determination of Non-Transferrin Bound Iron, Transferrin Bound Iron, Drug Bound Iron and Total Iron in Serum in a Rats after IV Administration of Sodium Ferric Gluconate Complex by Simple Ultrafiltration Inductively Coupled Plasma Mass Spectrometric Detection. Nanomaterials (Basel). 2018 Feb 11;8(2):101. doi: 10.3390/nano8020101. [PubMed:29439469 ]
Sun D, Rouse R, Patel V, Wu Y, Zheng J, Karmakar A, Patri AK, Chitranshi P, Keire D, Ma J, Jiang W: Comparative Evaluation of U.S. Brand and Generic Intravenous Sodium Ferric Gluconate Complex in Sucrose Injection: Physicochemical Characterization. Nanomaterials (Basel). 2018 Jan 5;8(1):25. doi: 10.3390/nano8010025. [PubMed:29303999 ]
Span K, Pieters EHE, Brinks V, Hennink WE, Schellekens H: Evaluation of the suitability of a Sprague Dawley rat model to assess intravenous iron preparations. J Pharmacol Toxicol Methods. 2018 May-Jun;91:7-17. doi: 10.1016/j.vascn.2017.12.001. Epub 2017 Dec 24. [PubMed:29278742 ]
Wu M, Sun D, Tyner K, Jiang W, Rouse R: Comparative Evaluation of U.S. Brand and Generic Intravenous Sodium Ferric Gluconate Complex in Sucrose Injection: In Vitro Cellular Uptake. Nanomaterials (Basel). 2017 Dec 15;7(12):451. doi: 10.3390/nano7120451. [PubMed:29244729 ]
Kesselheim AS, Polinski JM, Fulchino LA, Isaman DL, Gagne JJ: Modified Regulatory Pathways to Approve Generic Drugs in the US and a Systematic Review of Their Outcomes. Drugs. 2015 Apr;75(6):633-50. doi: 10.1007/s40265-015-0382-1. [PubMed:25822610 ]
Thomas A, Peterson LE: Reduction of costs for anemia-management drugs associated with the use of ferric citrate. Int J Nephrol Renovasc Dis. 2014 May 20;7:191-201. doi: 10.2147/IJNRD.S65158. eCollection 2014. [PubMed:24899820 ]
Seng Yue C, Gallicano K, Labbe L, Ducharme MP: Novel population pharmacokinetic method compared to the standard noncompartmental approach to assess bioequivalence of iron gluconate formulations. J Pharm Pharm Sci. 2013;16(3):424-40. doi: 10.18433/j3hs42. [PubMed:24021291 ]
Futterer S, Andrusenko I, Kolb U, Hofmeister W, Langguth P: Structural characterization of iron oxide/hydroxide nanoparticles in nine different parenteral drugs for the treatment of iron deficiency anaemia by electron diffraction (ED) and X-ray powder diffraction (XRPD). J Pharm Biomed Anal. 2013 Dec;86:151-60. doi: 10.1016/j.jpba.2013.08.005. Epub 2013 Aug 14. [PubMed:23998966 ]
Baribeault D: Short-term stability of a new generic sodium ferric gluconate in complex with sucrose. Curr Med Res Opin. 2011 Dec;27(12):2241-3. doi: 10.1185/03007995.2011.628304. Epub 2011 Oct 12. [PubMed:21992082 ]
Baribeault D: Sodium ferric gluconate (SFG) in complex with sucrose for IV infusion: bioequivalence of a new generic product with the branded product in healthy volunteers. Curr Med Res Opin. 2011 Aug;27(8):1653-7. doi: 10.1185/03007995.2011.597738. Epub 2011 Jun 30. [PubMed:21714710 ]
Jahn MR, Andreasen HB, Futterer S, Nawroth T, Schunemann V, Kolb U, Hofmeister W, Munoz M, Bock K, Meldal M, Langguth P: A comparative study of the physicochemical properties of iron isomaltoside 1000 (Monofer), a new intravenous iron preparation and its clinical implications. Eur J Pharm Biopharm. 2011 Aug;78(3):480-91. doi: 10.1016/j.ejpb.2011.03.016. Epub 2011 Mar 23. [PubMed:21439379 ]
Wysowski DK, Swartz L, Borders-Hemphill BV, Goulding MR, Dormitzer C: Use of parenteral iron products and serious anaphylactic-type reactions. Am J Hematol. 2010 Sep;85(9):650-4. doi: 10.1002/ajh.21794. [PubMed:20661919 ]
Drynda A, Hoehn R, Peuster M: Influence of Fe(II) and Fe(III) on the expression of genes related to cholesterol- and fatty acid metabolism in human vascular smooth muscle cells. J Mater Sci Mater Med. 2010 May;21(5):1655-63. doi: 10.1007/s10856-010-4014-8. Epub 2010 Feb 17. [PubMed:20162334 ]
Gotloib L, Silverberg D, Fudin R, Shostak A: Iron deficiency is a common cause of anemia in chronic kidney disease and can often be corrected with intravenous iron. J Nephrol. 2006 Mar-Apr;19(2):161-7. [PubMed:16736414 ]
Mimic-Oka J, Savic-Radojevic A, Pljesa-Ercegovac M, Opacic M, Simic T, Dimkovic N, Simic DV: Evaluation of oxidative stress after repeated intravenous iron supplementation. Ren Fail. 2005;27(3):345-51. doi: 10.1081/jdi-56599. [PubMed:15957553 ]

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