53395228
  -OEChem-04192413302D

 33 30  0     1  0  0  0  0  0999 V2000
    7.7331    0.2500    0.0000 Mg  0  2  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
   11.1972    1.2500    0.0000 O   0  0  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
   10.3312   -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
   12.9292    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 O   0  5  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
    6.0010    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1972    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3312   -0.2500    0.0000 C   0  0  3  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
   12.0632   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2500    0.0000 C   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
   10.6603    0.5600    0.0000 H   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
   10.8681   -0.5600    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
    3.8015   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -0.7249    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
   11.7341    1.5600    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
   10.8681   -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
   13.4662   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  CHG  3   1   2   8  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53395228

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
95.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAABCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
magnesium;2,3,4-trihydroxybutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
magnesium;2,3,4-trihydroxybutanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
magnesium;2,3,4-trihydroxybutanoate

> <PUBCHEM_IUPAC_NAME>
magnesium;2,3,4-trihydroxybutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
magnesium;2,3,4-tris(oxidanyl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
magnesium;2,3,4-trihydroxybutyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C4H8O5.Mg/c2*5-1-2(6)3(7)4(8)9;/h2*2-3,5-7H,1H2,(H,8,9);/q;;+2/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
YVJOHOWNFPQSPP-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
294.0437383

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14MgO10

> <PUBCHEM_MOLECULAR_WEIGHT>
294.50

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

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

> <PUBCHEM_CACTVS_TPSA>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.0437383

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  3
13  3  3
14  4  3
15  5  3

$$$$