Mrv1718007091812562D          

 37 32  0  0  0  0            999 V2000
   -5.5869    1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724    0.5998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1579    1.0123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4435    0.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7290    1.0123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0145    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3013    0.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724   -0.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    1.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -0.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    1.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -0.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.0123    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0145    1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    0.6376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4435    1.0501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1579    0.6376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8724    1.0501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5869    0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -0.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    1.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -0.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    1.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3013    1.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869   -0.1873    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5856    1.4248    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -3.5228   -1.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -1.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724    1.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    0.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    1.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    0.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    1.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    0.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    1.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    0.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 14  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
  2 30  1  1  0  0  0
  3 31  1  6  0  0  0
  4 32  1  6  0  0  0
  5 33  1  6  0  0  0
 15 34  1  1  0  0  0
 16 35  1  6  0  0  0
 17 36  1  6  0  0  0
 18 37  1  6  0  0  0
M  CHG  3  13  -1  26  -1  27   2
M  END
> <DATABASE_ID>
DBSALT002772

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.[Fe++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C6H12O7.Fe.2H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h2*2-5,7-11H,1H2,(H,12,13);;2*1H2/q;;+2;;/p-2/t2*2-,3-,4+,5-;;;/m11.../s1

> <INCHI_KEY>
OKGNXSFAYMSVNN-SYAJEJNSSA-L

> <FORMULA>
C12H26FeO16

> <MOLECULAR_WEIGHT>
482.169

> <EXACT_MASS>
482.057021

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
16.622220252937513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-iron(2+) bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate) dihydrate

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724516

> <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>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-iron(2+) bis(D-gluconate) dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002772

> <NAME>
Ferrous gluconate dihydrate

> <DRUG_DRUGBANK_ID>
DB14488

> <DRUG_NAME>
Ferrous gluconate

> <CAS_NUMBER>
6047-12-7

> <UNII>
U1B11I423Z

$$$$