Mrv1572004201615512D          

 30 27  0  0  1  0            999 V2000
    0.4414    0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875   -0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731   -0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    1.4201    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -1.6589    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9875   -1.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -0.2299    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6856    0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8350    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4061    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1205   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2626   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8350    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    1.8326    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    4.6916    0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8350   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 16 22  1  1  0  0  0
 17 23  1  6  0  0  0
 18 24  1  6  0  0  0
 19 25  1  6  0  0  0
 16 27  1  1  0  0  0
 17 28  1  6  0  0  0
 18 29  1  6  0  0  0
 19 30  1  6  0  0  0
M  CHG  4   8  -1  10  -1  12  -1  26   3
M  END
> <DATABASE_ID>
CHEM016097

> <DATABASE_NAME>
chemdb

> <SMILES>
[Fe+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.C6H14O6.Fe/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-1-3(9)5(11)6(12)4(10)2-8;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3-12H,1-2H2;/q;;+3/p-3/t;3-,4+,5-,6-;/m.1./s1

> <INCHI_KEY>
WNDUPUMWHYAJOR-SADXPQEKSA-K

> <FORMULA>
C12H19FeO13

> <MOLECULAR_WEIGHT>
427.116

> <EXACT_MASS>
427.017502

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
17.136244250630554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol 2-hydroxypropane-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-3.7300188486666666

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.37874915684328

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.585200956788803

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974211614825128

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
38.40359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion D-sorbitol citrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Iron sorbitol-citric acid complex

> <CAS>
1338-16-5

$$$$