Mrv1718012121816052D          

 31 28  0  0  0  0            999 V2000
   -0.8415   -2.0744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1130   -1.6558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5406   -1.6264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8707   -2.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -2.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130   -0.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -2.0368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5406   -0.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229   -1.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -2.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850   -1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -2.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229   -0.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430   -2.1120    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7135   -1.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331    1.6265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1046    2.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5322    2.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8624    0.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    2.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    1.6641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5322    2.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    0.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942    0.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    2.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    1.5888    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7051    1.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135    0.0774    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  6  0  0  0
  9 13  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  CHG  3  14  -1  29  -1  31   2
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>
FATUQANACHZLRT-KMRXSBRUSA-L

> <FORMULA>
C14H26CaO16

> <MOLECULAR_WEIGHT>
490.425

> <EXACT_MASS>
490.084675939

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
19.340947433815025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.467210588266337

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.384685145485427

> <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 gluceptate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00326

> <SECONDARY_ACCESSION_NUMBERS>
APRD00841

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Calcium glucoheptonate

> <SYNONYMS>
Calcii glucoheptonas; calcium (2ξ)-D-gluco-heptonate; calcium bis[(2ξ)-D-glycero-D-gulo-heptonate]; calcium bis[(2ξ)-D-glycero-D-ido-heptonate]; calcium bis[(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate]; Calcium gluceptate; Calcium glucoheptonat; Calcium glucoheptonate; Calcium glucoheptonate (1:2); Glucoheptonate de calcium; Glucoheptonato calcico

> <PRODUCTS>
Calcium Liq Alsi; Calcium Liquid; Glucoheptonate; Liquid Calcium; Sirop De Calcium 625mg/5ml

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