3083790
  -OEChem-04182418572D

 17 15  0     1  0  0  0  0  0999 V2000
    2.4520    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.1350    5.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2690    3.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0010    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  2  1  1  0  0  0
  2 14  1  0  0  0  0
  9  3  1  1  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
M  CHG  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
3083790

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
134

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;(2R,3R)-2,3-dihydroxybutanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;(2R,3R)-2,3-dihydroxybutanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;(2<I>R</I>,3<I>R</I>)-2,3-dihydroxybutanedioic acid

> <PUBCHEM_IUPAC_NAME>
calcium;(2R,3R)-2,3-dihydroxybutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;(2R,3R)-2,3-bis(oxidanyl)butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;(2R,3R)-2,3-dihydroxysuccinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6O6.Ca/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/t1-,2-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
GUPPESBEIQALOS-ZVGUSBNCSA-N

> <PUBCHEM_EXACT_MASS>
189.9790288

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6CaO6+2

> <PUBCHEM_MOLECULAR_WEIGHT>
190.16

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

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

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.9790288

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  2  5
9  3  5

$$$$