9290
 OpenBabel05082101102D

 49 46  0  0  1  0  0  0  0  0999 V2000
    9.4651   -0.2500    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7953    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9292   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6613   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0632    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 24  1  0  0  0  0
 10 48  1  0  0  0  0
 11 25  1  0  0  0  0
 11 49  1  0  0  0  0
 12 26  1  0  0  0  0
 13 26  2  0  0  0  0
 14 27  1  0  0  0  0
 15 27  2  0  0  0  0
 16  2  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  6  0  0  0
 17  3  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  1  0  0  0
 18  4  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  6  0  0  0
 19  5  1  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  1  0  0  0
 20  6  1  0  0  0  0
 20 24  1  0  0  0  0
 20 32  1  1  0  0  0
 21  7  1  0  0  0  0
 21 25  1  0  0  0  0
 21 33  1  6  0  0  0
 22  8  1  0  0  0  0
 22 26  1  0  0  0  0
 22 34  1  6  0  0  0
 23  9  1  0  0  0  0
 23 27  1  0  0  0  0
 23 35  1  1  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  CHG  3   1   2  12  -1  14  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
9290

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
165

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

>  <PUBCHEM_CACTVS_HBOND_DONOR>
10

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H12O7.Ca/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

>  <PUBCHEM_IUPAC_INCHIKEY>
NEEHYRZPVYRGPP-IYEMJOQQSA-L

>  <PUBCHEM_EXACT_MASS>
430.063546

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22CaO14

>  <PUBCHEM_MOLECULAR_WEIGHT>
430.37

>  <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.[Ca+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.[Ca+2]

>  <PUBCHEM_CACTVS_TPSA>
283

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.063546

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
16  2  5
17  3  6
18  4  5
19  5  6
20  6  6
21  7  5
22  8  5
23  9  6

$$$$
