92237
  -OEChem-04262417452D

 36 33  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
    6.0010   -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
    6.8671    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
    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
   12.9292   -0.2500    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
    6.0010   -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
    6.8671    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
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.0632    1.2500    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
    6.5380   -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
    6.3301    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
    4.5981    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
    3.7320   -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
    2.0000    0.0600    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
   12.6832    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4432    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  2  1  1  0  0  0
  2 27  1  0  0  0  0
 13  3  1  1  0  0  0
  3 28  1  0  0  0  0
 14  4  1  6  0  0  0
  4 29  1  0  0  0  0
 15  5  1  1  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  9 36  1  0  0  0  0
 10 20  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  CHG  3   1   2   7  -1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
92237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
218

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O7.C3H6O3.Ca/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-2(4)3(5)6;/h2-5,7-11H,1H2,(H,12,13);2,4H,1H3,(H,5,6);/q;;+2/p-2/t2-,3-,4+,5-;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
PWKNEBQRTUXXLT-ZBHRUSISSA-L

> <PUBCHEM_EXACT_MASS>
324.0369376

> <PUBCHEM_MOLECULAR_FORMULA>
C9H16CaO10

> <PUBCHEM_MOLECULAR_WEIGHT>
324.29

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=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>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.0369376

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  2  5
13  3  5
14  4  6
15  5  5
18  9  3

$$$$