13788048
 OpenBabel05082101102D

 39 38  0  0  1  0  0  0  0  0999 V2000
    7.0970   -0.5092    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.9246   -1.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4092   -0.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1459   -0.2002    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8401    0.1599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6056    1.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7341    1.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4662    2.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    1.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3733   -2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5124   -1.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858   -3.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6880   -1.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246   -0.6614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6002    0.4387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0179    0.2522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6002    1.4387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4028   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7912   -0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4662    1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    0.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073   -1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758   -0.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3575    0.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    0.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6002    2.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6782    1.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0768    2.0464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    0.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666   -0.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535    1.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7341    2.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0031    3.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3733   -2.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7646   -2.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 20  1  0  0  0  0
  8 36  1  0  0  0  0
  9 21  1  0  0  0  0
  9 37  1  0  0  0  0
 10 22  1  0  0  0  0
 10 38  1  0  0  0  0
 11 23  1  0  0  0  0
 11 39  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  1  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  6  0  0  0
 16  6  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  1  0  0  0
 17  7  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  6  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
13788048

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
520

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPAAAAAgAAAAAAAAAAAAAAQIAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgCIAADQCAIAAAAgIAAACABAAEgBFAAAIAACUAAFwAALIQJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate

>  <PUBCHEM_IUPAC_CAS_NAME>
calcium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;(2<I>R</I>)-2-[(1<I>S</I>)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2<I>H</I>-furan-3-olate

>  <PUBCHEM_IUPAC_NAME>
calcium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;(2R)-2-[(1S)-1,2-bis(oxidanyl)ethyl]-4-oxidanyl-5-oxidanylidene-2H-furan-3-olate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-keto-2H-furan-3-olate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2/p-2/t2*2-,5+;/m00./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
BLORRZQTHNGFTI-ZZMNMWMASA-L

>  <PUBCHEM_EXACT_MASS>
390.011117

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14CaO12

>  <PUBCHEM_MOLECULAR_WEIGHT>
390.31

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

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

>  <PUBCHEM_CACTVS_TPSA>
220

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.011117

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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  4  7
1  5  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
14  26  5
15  27  6
16  6  6
17  7  5

$$$$
