Mrv1533007131513542D          

 19 17  0  0  0  0            999 V2000
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 16  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
M  CHG  3  12  -1  14  -1  15   2
M  END
> <DATABASE_ID>
CHEM033570

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O8.Ca/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h1-4,7-10H,(H,11,12)(H,13,14);/q;+2/p-2

> <INCHI_KEY>
UGZVNIRNPPEDHM-UHFFFAOYSA-L

> <FORMULA>
C6H8CaO8

> <MOLECULAR_WEIGHT>
248.2

> <EXACT_MASS>
247.9845081

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.181830614625788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium (2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioate

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-3.089469772666667

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.541069050878398

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8286041594909985

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7307040369214137

> <JCHEM_POLAR_SURFACE_AREA>
161.18

> <JCHEM_REFRACTIVITY>
59.812599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium galactarate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Calcium galactarate

> <CAS>
28380-80-5

$$$$