62859
  Mrv0541 02231214362D          

 31 28  0  0  1  0            999 V2000
    8.5226    0.2063    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.9504   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8091    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3804    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5236   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9524   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082   -0.2063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0938    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371   -0.2063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9515    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2361    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0947   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8091    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6650    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3804    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5217   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5236   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3793   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2380    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  2  1  1  0  0  0
 19  3  1  1  0  0  0
 20  4  1  6  0  0  0
 21  5  1  6  0  0  0
 22  6  1  1  0  0  0
 23  7  1  6  0  0  0
 24  8  1  6  0  0  0
 25  9  1  1  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 30  2  0  0  0  0
 16 31  1  0  0  0  0
 17 31  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  CHG  3   1   2  14  -1  16  -1
M  END
> <DATABASE_ID>
DB00326

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1

> <INCHI_KEY>
InChIKey=FATUQANACHZLRT-KMRXSBRUSA-L

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
19.349000075626734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
490.084675939

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H26CaO16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-4.040079252666667

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MASS>
490.425

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.467210588266337

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.384685145485425

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742118640167448

> <JCHEM_POLAR_SURFACE_AREA>
161.51

> <JCHEM_REFRACTIVITY>
55.070600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis((2xi)-D-gluco-heptonate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00326

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Calcium Gluceptate

> <SYNONYMS>
Calcii Glucoheptonas; Calcii glugoheptonas; Calcium Gluceptate; Calcium glucoheptonat; Glucoheptonate de calcium

$$$$