Mrv0541 02241205052D          

 27 24  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5504   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2648    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.1269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9793   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6938    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.2856    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -3.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -3.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -3.8394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2091   -4.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -3.4269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4946   -2.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -3.8394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2198   -4.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -3.4269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9343   -2.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -3.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633   -3.4269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6488   -4.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  CHG  3   1   2  13  -1  26  -1
M  END
> <DATABASE_ID>
T3D1193

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1

> <INCHI_KEY>
OCUCCJIRFHNWBP-IYEMJOQQSA-L

> <FORMULA>
C12H22CuO14

> <MOLECULAR_WEIGHT>
453.841

> <EXACT_MASS>
453.030556491

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.62268696442922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
copper(2+) ion bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
141.28

> <JCHEM_REFRACTIVITY>
49.1081

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) ion bis(D-gluconate)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1193

> <NAME>
Copper gluconate

> <CAS>
527-09-3

> <SYNONYMS>
Bis(d-gluconato)copper; Bis(D-gluconato-O1,O2)copper; Chelates of copper gluconate; Copper D-gluconate (1:2); Copper di-d-gluconate; Copper gluconic acid; Copper(2+) D-gluconate, (1:2); Copper(II) gluconate; Copper(II)gluconate; Cupric gluconate; Cupric gluconate monohydrate; Gluconic acid, copper(2+) salt

> <TYPES>
Organic Compound; Copper Compound; Organometallic; Food Toxin; Household Toxin; Synthetic Compound

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