Mrv1909 11242020022D          

 24 20  0  0  0  0            999 V2000
    0.4830   -1.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -1.6718    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -1.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -2.2550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4706   -2.2242    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6770   -1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360   -0.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -2.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    1.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563    1.2317    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322    1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    2.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    0.9431    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7217    0.4648    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3622    1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    2.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298    1.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    0.5212    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    2.7169   -2.3519    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
M  CHG  6   7  -1   8  -1  17  -1  18  -1  23   2  24   2
M  END
> <DATABASE_ID>
DB15934

> <DATABASE_NAME>
drugbank

> <SMILES>
[Fe++].[Fe++].OCC(O)COP([O-])([O-])=O.OCCC(CCO)OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H13O6P.C3H9O6P.2Fe/c6-3-1-5(2-4-7)11-12(8,9)10;4-1-3(5)2-9-10(6,7)8;;/h5-7H,1-4H2,(H2,8,9,10);3-5H,1-2H2,(H2,6,7,8);;/q;;2*+2/p-4

> <INCHI_KEY>
CBEYZWBXIPZYNH-UHFFFAOYSA-J

> <FORMULA>
C8H18Fe2O12P2

> <MOLECULAR_WEIGHT>
479.858

> <EXACT_MASS>
479.897222

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012716852371154804

> <JCHEM_AVERAGE_POLARIZABILITY>
16.67578842157309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(lambda2-iron(2+)) 3-(phosphonatooxy)pentane-1,5-diol 3-(phosphonatooxy)propane-1,2-diol

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-1.842660576

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.666939885936394

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6404602430865223

> <JCHEM_PKA_STRONGEST_BASIC>
-2.410186435718031

> <JCHEM_POLAR_SURFACE_AREA>
112.88000000000001

> <JCHEM_REFRACTIVITY>
38.876400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(lambda2-iron(2+)) 3-(phosphonatooxy)pentane-1,5-diol glycerol 1-phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15934

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Ferric glycerophosphate

> <SYNONYMS>
Ferric glyceryl phosphate; Iron(3+) glycerophosphate

> <PRODUCTS>
Multiple Mineral Liquid

$$$$