Mrv0541 02241214292D          

 30 24  0  0  0  0            999 V2000
   -0.9491   -0.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -0.3709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -0.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    0.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    1.1134    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    2.2685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    3.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334    1.8559    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334    2.6809    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8459    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    0.2884    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -0.3709    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4334   -0.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -1.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -0.7834    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334   -1.1959    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2066   -1.1959    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9484    0.7009    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2066    2.6809    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2584    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884   -3.0109    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.1034   -3.0109    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.6191   -3.0109    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.7834   -2.9284    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1859   -2.9284    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.5884   -2.9284    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  8  12  -1  15  -1  19  -1  20  -1  21  -1  22  -1  25   1  26   1
M  CHG  4  27   1  28   1  29   1  30   1
M  END
> <DATABASE_ID>
FDB013350

> <DATABASE_NAME>
foodb

> <SMILES>
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/6Na.H6O18P6/c;;;;;;1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h;;;;;;(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)/q6*+1;/p-6

> <INCHI_KEY>
GCLGEJMYGQKIIW-UHFFFAOYSA-H

> <FORMULA>
Na6O18P6

> <MOLECULAR_WEIGHT>
611.7704

> <EXACT_MASS>
611.689650318

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
24.485895542037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexasodium hexaoxocyclohexaphosphoxane-2,4,6,8,10,12-hexakis(olate)

> <JCHEM_LOGP>
-2.5307908739999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
0.6443935375319008

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.09679965042871075

> <JCHEM_POLAR_SURFACE_AREA>
296.15999999999997

> <JCHEM_REFRACTIVITY>
58.50720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
hexasodium hexaoxocyclohexaphosphoxane-2,4,6,8,10,12-hexakis(olate)

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013350

> <GENERIC_NAME>
Hexasodium metaphosphate (P6O186(-))

$$$$