Mrv0541 02241215312D          

 13  8  0  0  0  0            999 V2000
    2.0210   -0.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210    0.0408    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    0.0408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0210    0.8659    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1967    0.0408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2784    0.0408    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -3.5886    0.0408    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -5.8987    0.0408    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    5.0737   -0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737   -0.0408    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -0.0408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0737    0.7834    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2486   -0.0408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  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   3  -1   4  -1   5  -1   6   2   7   2   8   2  11  -1  12  -1
M  CHG  1  13  -1
M  END
> <DATABASE_ID>
FDB013356

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
QORWJWZARLRLPR-UHFFFAOYSA-H

> <FORMULA>
Ca3O8P2

> <MOLECULAR_WEIGHT>
310.177

> <EXACT_MASS>
309.794613465

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
4.932836023261143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricalcium diphosphate

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181292

> <JCHEM_POLAR_SURFACE_AREA>
86.25

> <JCHEM_REFRACTIVITY>
11.2868

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tricalcium diphosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013356

> <GENERIC_NAME>
Calcium phosphate (3:2)

$$$$