Mrv0541 02241221522D          

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.4234   -0.5082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.2062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.6187    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2484    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  3   1   2   2  -1   4  -1
M  END
> <DATABASE_ID>
FDB009054

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H9O6P.Ca/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2

> <INCHI_KEY>
IWIRHXNCFWGFJE-UHFFFAOYSA-L

> <FORMULA>
C3H7CaO6P

> <MOLECULAR_WEIGHT>
210.136

> <EXACT_MASS>
209.960615623

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.927421657613971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium 3-(phosphonatooxy)propane-1,2-diol

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.9625800539999998

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.533552281214722

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5077547010974532

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968964717967575

> <JCHEM_POLAR_SURFACE_AREA>
112.88000000000001

> <JCHEM_REFRACTIVITY>
29.145599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium glycerol 1-phosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB009054

> <GENERIC_NAME>
Calcium glycerophosphate

$$$$