189190
  -OEChem-04252404522D

 20 18  0     1  0  0  0  0  0999 V2000
    6.1136   -0.9002    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.0220   -0.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318   -1.5237    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7334   -2.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    1.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735    1.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136    0.0998    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5543    1.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -0.4002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0220    0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -1.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318    0.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    0.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -0.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    1.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524    0.6387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -0.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  CHG  3   1   2   3  -1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
189190

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
234

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAAACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABABYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;2-(carboxymethyl)-2-hydroxy-butanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;2-(carboxymethyl)-2-hydroxybutanedioate

> <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;2-(carboxymethyl)-2-hydroxybutanedioate

> <PUBCHEM_IUPAC_NAME>
calcium;2-(carboxymethyl)-2-hydroxybutanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;2-(2-hydroxy-2-oxoethyl)-2-oxidanyl-butanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;2-(carboxymethyl)-2-hydroxy-succinate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O7.Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+2/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
PFKGDYCESFRMAP-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
229.9739434

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6CaO7

> <PUBCHEM_MOLECULAR_WEIGHT>
230.19

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2]

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.9739434

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9  2  3

$$$$