16211544
 OpenBabel05082101102D

 91 90  0  0  1  0  0  0  0  0999 V2000
    8.5991   -0.5000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -8.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    8.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    8.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    6.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -6.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    5.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -6.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -5.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651    5.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -5.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312    6.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312    2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972    4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    6.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092    6.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078    7.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 32  1  0  0  0  0
  2 34  1  0  0  0  0
  3 33  1  0  0  0  0
  3 35  1  0  0  0  0
  6 70  1  0  0  0  0
  7 71  1  0  0  0  0
  8 72  1  0  0  0  0
  9 73  1  0  0  0  0
 10 74  1  0  0  0  0
 11 75  1  0  0  0  0
 12 38  1  0  0  0  0
 12 82  1  0  0  0  0
 13 39  1  0  0  0  0
 13 83  1  0  0  0  0
 14 84  1  0  0  0  0
 15 85  1  0  0  0  0
 16 86  1  0  0  0  0
 17 87  1  0  0  0  0
 18 88  1  0  0  0  0
 19 89  1  0  0  0  0
 20 46  1  0  0  0  0
 20 90  1  0  0  0  0
 21 47  1  0  0  0  0
 21 91  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 48  2  0  0  0  0
 25 49  2  0  0  0  0
 26  6  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 26 50  1  6  0  0  0
 27  7  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 27 51  1  6  0  0  0
 28  8  1  0  0  0  0
 28 32  1  0  0  0  0
 28 52  1  1  0  0  0
 29  9  1  0  0  0  0
 29 33  1  0  0  0  0
 29 53  1  1  0  0  0
 30 10  1  0  0  0  0
 30 34  1  0  0  0  0
 30 54  1  6  0  0  0
 31 11  1  0  0  0  0
 31 35  1  0  0  0  0
 31 55  1  6  0  0  0
 32  4  1  0  0  0  0
 32 56  1  6  0  0  0
 33  5  1  0  0  0  0
 33 57  1  6  0  0  0
 34 38  1  0  0  0  0
 34 58  1  6  0  0  0
 35 39  1  0  0  0  0
 35 59  1  6  0  0  0
 36  4  1  0  0  0  0
 36 40  1  0  0  0  0
 36 42  1  0  0  0  0
 36 60  1  1  0  0  0
 37  5  1  0  0  0  0
 37 41  1  0  0  0  0
 37 43  1  0  0  0  0
 37 61  1  1  0  0  0
 38 62  1  0  0  0  0
 38 63  1  0  0  0  0
 39 64  1  0  0  0  0
 39 65  1  0  0  0  0
 40 14  1  0  0  0  0
 40 44  1  0  0  0  0
 40 66  1  6  0  0  0
 41 15  1  0  0  0  0
 41 45  1  0  0  0  0
 41 67  1  1  0  0  0
 42 16  1  0  0  0  0
 42 46  1  0  0  0  0
 42 68  1  1  0  0  0
 43 17  1  0  0  0  0
 43 47  1  0  0  0  0
 43 69  1  6  0  0  0
 44 18  1  0  0  0  0
 44 48  1  0  0  0  0
 44 76  1  6  0  0  0
 45 19  1  0  0  0  0
 45 49  1  0  0  0  0
 45 77  1  1  0  0  0
 46 78  1  0  0  0  0
 46 79  1  0  0  0  0
 47 80  1  0  0  0  0
 47 81  1  0  0  0  0
M  CHG  3   1   2  22  -1  23  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
16211544

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
892

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
24

>  <PUBCHEM_CACTVS_HBOND_DONOR>
16

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAgAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAACQCAIAAAAAAAAAAAFAAAAREBYAAAAiQAAFIAAHAAHKbAxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
calcium;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]hexanoate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-2,3,5,6-tetrahydroxy-4-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate

>  <PUBCHEM_IUPAC_NAME>
calcium;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;(2R,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,6-tetrakis(oxidanyl)hexanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexanoate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C12H22O12.Ca/c2*13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;/h2*3-10,12-20H,1-2H2,(H,21,22);/q;;+2/p-2/t2*3-,4-,5+,6+,7-,8-,9-,10-,12+;/m11./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
RHEMCSSAABKPLI-SQCCMBKESA-L

>  <PUBCHEM_EXACT_MASS>
754.169193

>  <PUBCHEM_MOLECULAR_FORMULA>
C24H42CaO24

>  <PUBCHEM_MOLECULAR_WEIGHT>
754.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)[O-])O)O)O)O)O)O.C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)[O-])O)O)O)O)O)O.[Ca+2]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)[O-])O)O)O)O)O)O.C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)[O-])O)O)O)O)O)O.[Ca+2]

>  <PUBCHEM_CACTVS_TPSA>
441

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
754.169193

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
49

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
18

>  <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>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
1  22  7
1  23  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
30  10  5
31  11  5
40  14  5
41  15  6
42  16  6
43  17  5
44  18  5
45  19  6
34  38  5
35  39  5
32  4  5
36  4  6
33  5  5
37  5  6
26  6  5
27  7  5
28  8  6
29  9  6

$$$$
