Mrv0541 02241220042D          

 13 10  0  0  0  0            999 V2000
   -1.2642   -0.5529    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -1.2642    0.2365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7110    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    0.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    1.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691    1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -0.9486    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1578   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -0.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904   -1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  3   1   2   2  -1   8  -1
M  END
> <DATABASE_ID>
FDB013684

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/2C3H6O3.Fe/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2

> <INCHI_KEY>
DKKCQDROTDCQOR-UHFFFAOYSA-L

> <FORMULA>
C6H10FeO6

> <MOLECULAR_WEIGHT>
233.985

> <EXACT_MASS>
233.982680185

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.649147146979996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-iron(2+) ion bis(2-hydroxypropanoate)

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-0.47182951800000017

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.593508084825753

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784942414122652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6696493832413326

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
29.676900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ²-iron(2+) ion dilactate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013684

> <GENERIC_NAME>
Iron(II) lactate

$$$$