Mrv1652306131722042D          

 19 16  0  0  1  0            999 V2000
   -1.4289    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.2475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2475    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581   -0.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1725    0.3208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8870   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015    0.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -0.9167    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1725    1.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581   -0.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -0.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6600    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  1  0  0  0
  2  8  1  1  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 10 18  1  0  0  0  0
M  CHG  3   6  -1  15  -1  19   2
M  END
> <DATABASE_ID>
DB11168

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].OC[C@H](O)[C@@H](O)C([O-])=O.OC[C@H](O)[C@@H](O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C4H8O5.Ca/c2*5-1-2(6)3(7)4(8)9;/h2*2-3,5-7H,1H2,(H,8,9);/q;;+2/p-2/t2*2-,3+;/m00./s1

> <INCHI_KEY>
ZJXGOFZGZFVRHK-BALCVSAKSA-L

> <FORMULA>
C8H14CaO10

> <MOLECULAR_WEIGHT>
310.268

> <EXACT_MASS>
310.0212876

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
11.1750502065717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis((2R,3S)-2,3,4-trihydroxybutanoate)

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-2.149074426666667

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.025178139889814

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4007287139451505

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981778620620938

> <JCHEM_POLAR_SURFACE_AREA>
100.82000000000001

> <JCHEM_REFRACTIVITY>
37.183099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(L-threonate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11168

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Calcium threonate

> <SYNONYMS>
Calcium L-threonate; Threonine, calcium salt

> <PRODUCTS>
Corvite 150; Corvite FE; Ferrex 150 Forte Plus; Folcaps Care One; Folcaps Omega-3; Iron Aspartate Glycinate and Polysaccharide Complex, Ascorbic Calcium, Vitamin B12, Folic Acid, Calcium Threonate and Succinic Acid; Iron Aspartate, Glycinate, Ascorbic Calcium, Vitamin B12, Calcium Threonate and Succinic Acid; Iron Fumarate and Aspartate, Glycinate, Ascorbic Calcium, Vitamin B12, Folic Acid, Calcium Threonate and Succinic Acid; OB Complete 400; OB Complete DHA; Se-Care Chewable; Se-Care Conceive; Se-Vate 21/7; Soin Solaire Complete SPF30; UltimateCare ONE NF

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