71587201
  -OEChem-04262418172D

 55 50  0     1  0  0  0  0  0999 V2000
    7.4651    1.3100    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.8100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7331    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    1.8100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1972    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7953    1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0010    1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9292    1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6613    1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8671    1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0632    1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3322    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9258    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3322    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4662    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9303    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  2  1  1  0  0  0
  2 42  1  0  0  0  0
 19  3  1  6  0  0  0
  3 43  1  0  0  0  0
 20  4  1  1  0  0  0
  4 44  1  0  0  0  0
 21  5  1  6  0  0  0
  5 45  1  0  0  0  0
 22  6  1  6  0  0  0
  6 46  1  0  0  0  0
 23  7  1  1  0  0  0
  7 47  1  0  0  0  0
 24  8  1  1  0  0  0
  8 48  1  0  0  0  0
 25  9  1  6  0  0  0
  9 49  1  0  0  0  0
 10 26  1  0  0  0  0
 10 50  1  0  0  0  0
 11 27  1  0  0  0  0
 11 51  1  0  0  0  0
 12 28  1  0  0  0  0
 13 28  2  0  0  0  0
 14 29  1  0  0  0  0
 15 29  2  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  0  0  0  0
 20 24  1  0  0  0  0
 20 32  1  0  0  0  0
 21 25  1  0  0  0  0
 21 33  1  0  0  0  0
 22 26  1  0  0  0  0
 22 34  1  0  0  0  0
 23 27  1  0  0  0  0
 23 35  1  0  0  0  0
 24 28  1  0  0  0  0
 24 36  1  0  0  0  0
 25 29  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  CHG  3   1   2  12  -1  14  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71587201

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
165

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPgAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
magnesium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;dihydrate

> <PUBCHEM_IUPAC_CAS_NAME>
magnesium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;dihydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
magnesium;(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-2,3,4,5,6-pentahydroxyhexanoate;dihydrate

> <PUBCHEM_IUPAC_NAME>
magnesium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;dihydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
magnesium;(2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoate;dihydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
magnesium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;dihydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H12O7.Mg.2H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h2*2-5,7-11H,1H2,(H,12,13);;2*1H2/q;;+2;;/p-2/t2*2-,3-,4+,5-;;;/m11.../s1

> <PUBCHEM_IUPAC_INCHIKEY>
HJWFTNWQKDPLAS-SYAJEJNSSA-L

> <PUBCHEM_EXACT_MASS>
450.1071264

> <PUBCHEM_MOLECULAR_FORMULA>
C12H26MgO16

> <PUBCHEM_MOLECULAR_WEIGHT>
450.63

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.O.O.[Mg+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.O.O.[Mg+2]

> <PUBCHEM_CACTVS_TPSA>
285

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.1071264

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  2  5
19  3  6
20  4  5
21  5  6
22  6  6
23  7  5
24  8  5
25  9  6

$$$$