Mrv1572004221604372D          

 33 30  0  0  1  0            999 V2000
   -2.1434    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.1456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2669    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4581    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    0.3094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6015   -0.1031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3160    0.3094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0304   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    1.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015   -0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3160    1.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449    0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304   -0.9281    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6794    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -0.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015    0.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3160   -0.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
  5 11  1  6  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 16 22  1  6  0  0  0
 17 23  1  6  0  0  0
 18 24  1  6  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
  3 28  1  6  0  0  0
  4 29  1  6  0  0  0
  5 30  1  6  0  0  0
 16 31  1  6  0  0  0
 17 32  1  6  0  0  0
 18 33  1  6  0  0  0
M  CHG  3  13  -1  26  -1  27   2
M  END
> <DATABASE_ID>
CHEM018115

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/2C6H10O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*3-5,7,9-11H,1H2,(H,12,13);/q;;+2/p-2/t2*3-,4+,5-;/m11./s1

> <INCHI_KEY>
HNXKHQGRMMZMKP-UINDWOIOSA-L

> <FORMULA>
C12H18CaO14

> <MOLECULAR_WEIGHT>
426.34

> <EXACT_MASS>
426.0322462

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
15.896489457109178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-2.946757354

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.187174008997598

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.237703039512069

> <JCHEM_PKA_STRONGEST_BASIC>
-3.327640252947691

> <JCHEM_POLAR_SURFACE_AREA>
138.12

> <JCHEM_REFRACTIVITY>
48.2663

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(5-dehydro-D-gluconate)

> <JCHEM_VEBER_RULE>
0

> <NAME>
D-Xylo-5-hexulosonic acid, calcium salt

> <CAS>
3470-36-8

> <SYNONYMS>
5-Keto-D-gluconate

$$$$