Mrv1718004231813202D          

 11  9  0  0  0  0            999 V2000
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  CHG  3   6  -1   7  -1  11   2
M  END
> <DATABASE_ID>
DB11264

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
UHHRFSOMMCWGSO-UHFFFAOYSA-L

> <FORMULA>
C3H7CaO6P

> <MOLECULAR_WEIGHT>
210.135

> <EXACT_MASS>
209.9606158

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.632019704238468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.9625800539999998

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.165546869512347

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.134625237612609

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9891179827681142

> <JCHEM_POLAR_SURFACE_AREA>
112.88000000000001

> <JCHEM_REFRACTIVITY>
29.145600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium 2-(phosphonooxy)propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11264

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002553

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Calcium glycerophosphate

> <SYNONYMS>
1,2,3-Propanetriol, mono(dihydrogen phosphate) calcium salt; 1,2,3-Propanetriol, mono(dihydrogen phosphate), calcium salt; Calcium beta-glycerophosphate; calcium β-glycerophosphate; β-glycerophosphoric acid calcium salt

> <PRODUCTS>
Alsimine W Vitamins A D; Betacol; Calcium Inj; Dr.chois Toothpaste Step Two Kids; Formula 2025 Tab; Perioe lucky fresh - breath care; Perioe lucky fresh - cavity care; Somarexin and C 1000

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