Mrv0541 02241218482D          

 13  8  0  0  0  0            999 V2000
   -2.9695   -3.0520    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    2.1445   -1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.9071    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -0.9071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9695   -0.9071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.0821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8045   -1.3195    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   -2.7220    0.6596    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    2.1445    1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    2.2270    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    2.2270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9695    2.2270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1445    3.0520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  8   1   2   4  -1   5  -1   6  -1   7   2   8   2  11  -1  12  -1
M  CHG  1  13  -1
M  END
> <DATABASE_ID>
DB13862

> <DATABASE_NAME>
drugbank

> <SMILES>
[Mg++].[Mg++].[Mg++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/3Mg.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6

> <INCHI_KEY>
GVALZJMUIHGIMD-UHFFFAOYSA-H

> <FORMULA>
Mg3O8P2

> <MOLECULAR_WEIGHT>
262.858

> <EXACT_MASS>
261.861965694

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6909402832708205

> <JCHEM_AVERAGE_POLARIZABILITY>
4.932843901447051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimagnesium(2+) diphosphate

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.796126134018132

> <JCHEM_POLAR_SURFACE_AREA>
86.25

> <JCHEM_REFRACTIVITY>
11.2868

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13862

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Magnesium phosphate

> <SYNONYMS>
Magnesium phosphate (3:2); Magnesium phosphate anhydrous; Magnesium phosphate, tribasic; Magnesium phosphate, tribasic, anhydrous; Phosphoric acid, magnesium salt (2:3); Tertiary magnesium phosphate; Trimagnesium phosphate

> <SALTS>
Magnesium phosphate dibasic trihydrate; Magnesium phosphate pentahydrate

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