57371580
  -OEChem-04272400402D

 43 36  0     1  0  0  0  0  0999 V2000
    5.7331    1.3100    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   10.9292    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.8100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4651    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.8100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0010    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   12.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3312    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4662    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700   10.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   10.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700   12.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   12.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 20  1  0  0  0  0
  2 34  1  0  0  0  0
  3 21  1  0  0  0  0
  3 35  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  1  0  0  0  0
  9 23  2  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 16 14  1  1  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 17 15  1  6  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 23  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  CHG  3   1   2   6  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
57371580

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
127

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABgAAAAAQAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
magnesium;(3S)-3-amino-4-hydroxy-4-oxo-butanoate;tetrahydrate

> <PUBCHEM_IUPAC_CAS_NAME>
magnesium;(3S)-3-amino-4-hydroxy-4-oxobutanoate;tetrahydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
magnesium;(3<I>S</I>)-3-amino-4-hydroxy-4-oxobutanoate;tetrahydrate

> <PUBCHEM_IUPAC_NAME>
magnesium;(3S)-3-amino-4-hydroxy-4-oxobutanoate;tetrahydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
magnesium;(3S)-3-azanyl-4-oxidanyl-4-oxidanylidene-butanoate;tetrahydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
magnesium;(3S)-3-amino-4-hydroxy-4-keto-butyrate;tetrahydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C4H7NO4.Mg.4H2O/c2*5-2(4(8)9)1-3(6)7;;;;;/h2*2H,1,5H2,(H,6,7)(H,8,9);;4*1H2/q;;+2;;;;/p-2/t2*2-;;;;;/m00...../s1

> <PUBCHEM_IUPAC_INCHIKEY>
CRSJYWPXKKSOCQ-CBAPHJFVSA-L

> <PUBCHEM_EXACT_MASS>
360.0866658

> <PUBCHEM_MOLECULAR_FORMULA>
C8H20MgN2O12

> <PUBCHEM_MOLECULAR_WEIGHT>
360.56

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

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

> <PUBCHEM_CACTVS_TPSA>
211

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.0866658

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
7

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  14  5
17  15  6

$$$$