Sign In Join Free

Products Information

magnesium (2R,3S)-2,3,4-trihydroxybutanoate
magnesium (2R,3S)-2,3,4-trihydroxybutanoate ID: AN-27369
CAS:778571-57-6
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:[Mg+2].O[C@H]([C@@H](O)C(=O)[O-])CO.O[C@H]([C@@H](O)C(=O)[O-])CO	45489777
FORMULA: C8H14MgO10
MASS: 294.4958
EXACT MASS: 294.0437383
INTERATOMIC DISTANCES

             Mg   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Mg   1    0.0000 
   O   2    3.6055     0.0000 
   O   3    3.6055     6.9282     0.0000 
   O   4    3.0000     2.6457     6.5575     0.0000 
   O   5    3.0000     6.5575     2.6457     5.1962     0.0000 
   O   6    5.1961     2.0000     8.7177     2.9999     7.9372     0.0000 
   O   7    5.1962     8.7178     2.0000     7.9373     3.0000    10.3923 
   O   8    1.0000     3.0000     4.5826     2.0000     3.6055     4.3589 
   O   9    2.0000     1.7321     5.1961     2.6458     5.0000     3.6055 
   O  10    1.0000     4.5826     3.0000     3.6055     2.0000     6.0827 
   O  11    2.0000     5.1962     1.7320     5.0001     2.6457     7.0000 
   C  12    3.4641     1.0000     7.0000     1.7320     6.2450     1.7320 
   C  13    3.4641     7.0000     1.0000     6.2450     1.7320     8.6602 
   C  14    2.6458     1.7320     6.2450     1.0000     5.2915     2.6457 
   C  15    2.6458     6.2450     1.7320     5.2915     1.0000     7.8102 
   C  16    4.3589     1.7320     7.9372     2.0000     7.0000     1.0000 
   C  17    4.3589     7.9372     1.7320     7.0000     2.0000     9.5393 
   C  18    1.7320     2.0000     5.2915     1.7321     4.5826     3.4641 
   C  19    1.7321     5.2915     2.0000     4.5826     1.7320     6.9282 
   H  20    2.9436     0.8743     6.4284     1.8397     5.8142     2.2900 
   H  21    2.9436     6.4284     0.8743     5.8142     1.8397     8.1292 
   H  22    3.2380     1.8397     6.8428     0.8743     5.7745     2.2146 
   H  23    2.2146     5.8141     2.2901     4.7100     0.8743     7.3023 
   H  24    4.0507     2.0295     7.6548     1.4332     6.5508     1.5967 
   H  25    4.8281     2.3450     8.4274     2.1943     7.3455     1.0812 
   H  26    4.8282     8.4275     2.3451     7.3456     2.1944     9.9726 
   H  27    4.0507     7.6548     2.0295     6.5508     1.4332     9.1796 
   H  28    4.2100     0.6200     7.4715     3.1407     7.1725     1.7732 
   H  29    4.2101     7.4716     0.6201     7.1726     3.1408     9.2900 
   H  30    2.7430     3.1408     6.1987     0.6201     4.6695     3.6200 
   H  31    3.6200     7.1725     2.8292     5.7415     0.6200     8.5255 
   H  32    5.7415     2.6200     9.2900     3.3533     8.4158     0.6201 
   H  33    5.7415     9.2900     2.6200     8.4158     3.3533    10.9336 

              O   7      O   8      O   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    6.0828     0.0000 
   O   9    7.0000     1.7320     0.0000 
   O  10    4.3590     1.7320     2.9999     0.0000 
   O  11    3.6055     3.0000     3.4641     1.7321     0.0000 
   C  12    8.6603     2.6458     2.0000     4.3589     5.2915     0.0000 
   C  13    1.7321     4.3589     5.2915     2.6458     2.0000     6.9282 
   C  14    7.8103     1.7321     1.7321     3.4641     4.5826     1.0000 
   C  15    2.6458     3.4641     4.5826     1.7321     1.7320     6.0828 
   C  16    9.5394     3.4641     3.0000     5.1961     6.2450     1.0000 
   C  17    1.0001     5.1961     6.2449     3.4641     2.9999     7.8102 
   C  18    6.9282     1.0000     1.0000     2.6457     3.6055     1.7321 
   C  19    3.4641     2.6458     3.6055     1.0001     1.0000     5.1962 
   H  20    8.1293     2.2146     1.3801     3.8787     4.7101     0.6200 
   H  21    2.2901     3.8787     4.7100     2.2146     1.3800     6.3988 
   H  22    8.3705     2.2901     2.2901     4.0130     5.1928     0.8743 
   H  23    3.2380     2.9435     4.2028     1.2347     1.8397     5.5843 
   H  24    9.1797     3.1022     2.9561     4.8210     5.9981     1.0812 
   H  25    9.9726     3.8917     3.5888     5.6147     6.7558     1.5967 
   H  26    1.0812     5.6148     6.7558     3.8918     3.5888     8.2506 
   H  27    1.5968     4.8210     5.9980     3.1022     2.9560     7.4597 
   H  28    9.2900     3.6200     2.2901     5.1927     5.7415     1.4158 
   H  29    1.7732     5.1928     5.7415     3.6201     2.2901     7.5793 
   H  30    7.4796     1.7732     2.8292     3.2069     4.7206     2.2901 
   H  31    2.7431     4.2100     5.6199     2.6200     3.1407     6.8428 
   H  32   10.9337     4.8708     4.2101     6.6018     7.5793     2.2901 
   H  33    0.6200     6.6018     7.5792     4.8708     4.2100     9.2024 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.0828     0.0000 
   C  15    1.0000     5.1962     0.0000 
   C  16    7.8102     1.7320     6.9282     0.0000 
   C  17    1.0000     6.9282     1.7320     8.6602     0.0000 
   C  18    5.1961     1.0001     4.3589     2.6458     6.0827     0.0000 
   C  19    1.7320     4.3590     1.0000     6.0828     2.6457     3.4641 
   H  20    6.3988     0.8743     5.5844     1.6199     7.3024     1.2347 
   H  21    0.6200     5.5844     0.8743     7.3024     1.6199     4.6695 
   H  22    6.6486     0.6200     5.7415     1.2347     7.4715     1.6200 
   H  23    1.6200     4.6695     0.6201     6.3987     2.2901     3.8786 
   H  24    7.4597     1.4155     6.5469     0.6199     8.2753     2.4060 
   H  25    8.2505     2.1828     7.3421     0.6199     9.0711     3.1512 
   H  26    1.5968     7.3422     2.1829     9.0712     0.6200     6.5338 
   H  27    1.0812     6.5469     1.4155     8.2753     0.6199     5.7469 
   H  28    7.5792     2.2900     6.8428     1.8397     8.5255     2.6200 
   H  29    1.4158     6.8429     2.2901     8.5255     1.8397     5.8809 
   H  30    5.8141     1.4158     4.8399     2.6200     6.5241     1.8397 
   H  31    1.8397     5.8809     1.4158     7.5792     1.7732     5.1927 
   H  32    9.2024     3.1408     8.3334     1.4158    10.0650     4.0131 
   H  33    2.2901     8.3334     3.1408    10.0650     1.4158     7.4715 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    4.6696     0.0000 
   H  21    1.2347     5.8544     0.0000 
   H  22    4.9340     1.1391     6.1648     0.0000 
   H  23    0.8743     5.1125     1.4158     5.1961     0.0000 
   H  24    5.7470     1.6309     6.9781     0.8135     5.9950     0.0000 
   H  25    6.5338     2.2127     7.7629     1.6021     6.7917     0.7970 
   H  26    3.1512     7.7630     2.2128     7.8654     2.6727     8.6603 
   H  27    2.4059     6.9781     1.6309     7.0685     1.8778     7.8632 
   H  28    5.8809     1.4673     7.0000     2.2901     6.4221     2.2860 
   H  29    2.6200     7.0001     1.4674     7.4443     2.8737     8.2552 
   H  30    4.2029     2.2901     5.4201     1.4674     4.2418     2.0485 
   H  31    2.2900     6.4222     2.1302     6.3492     1.4674     7.1158 
   H  32    7.4716     2.8736     8.6825     2.6458     7.8102     1.9203 
   H  33    4.0130     8.6825     2.8736     8.8822     3.7059     9.6875 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    9.4573     0.0000 
   H  27    8.6602     0.7971     0.0000 
   H  28    2.3980     9.0238     8.2551     0.0000 
   H  29    9.0238     2.3980     2.2860     8.0021     0.0000 
   H  30    2.7952     6.8410     6.0506     3.6739     6.8180     0.0000 
   H  31    7.9078     1.7992     1.1541     7.7883     3.2380     5.1961 
   H  32    1.2046    10.4829     9.6875     2.3716     9.8681     3.9666 
   H  33   10.4828     1.2045     1.9203     9.8680     2.3715     7.9372 

              H  31      H  32      H  33
              ---------------------------------
   H  31    0.0000 
   H  32    8.9941     0.0000 
   H  33    3.0000    11.4662     0.0000 



ATOMIC CHARGES
  Mg   1    0.0000000000
   O   2    0.0000000000
   O   3    0.0000000000
   O   4    0.0000000000
   O   5    0.0000000000
   O   6    0.0000000000
   O   7    0.0000000000
   O   8   -0.5000000000
   O   9   -0.5000000000
   O  10   -0.5000000000
   O  11   -0.5000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000
   H  20    0.0000000000
   H  21    0.0000000000
   H  22    0.0000000000
   H  23    0.0000000000
   H  24    0.0000000000
   H  25    0.0000000000
   H  26    0.0000000000
   H  27    0.0000000000
   H  28    0.0000000000
   H  29    0.0000000000
   H  30    0.0000000000
   H  31    0.0000000000
   H  32    0.0000000000
   H  33    0.0000000000


BOND ANGLES
  12    2   28   C3   O3   HO    120.002
  13    3   29   C3   O3   HO    119.997
  14    4   30   C3   O3   HO    119.997
  15    5   31   C3   O3   HO    120.002
  16    6   32   C3   O3   HO    120.002
  17    7   33   C3   O3   HO    120.000
   2   12   14   O3   C3   C3    120.001
   2   12   16   O3   C3   C3    120.001
   2   12   20   O3   C3   HC     59.998
  14   12   16   C3   C3   C3    119.999
  14   12   20   C3   C3   HC     60.002
  16   12   20   C3   C3   HC    179.974
   3   13   15   O3   C3   C3    120.001
   3   13   17   O3   C3   C3    120.001
   3   13   21   O3   C3   HC     59.998
  15   13   17   C3   C3   C3    119.999
  15   13   21   C3   C3   HC     60.002
  17   13   21   C3   C3   HC    179.974
   4   14   12   O3   C3   C3    120.001
   4   14   18   O3   C3  Cac    119.998
   4   14   22   O3   C3   HC     59.998
  12   14   18   C3   C3  Cac    120.001
  12   14   22   C3   C3   HC     60.002
  18   14   22  Cac   C3   HC    179.974
   5   15   13   O3   C3   C3    120.001
   5   15   19   O3   C3  Cac    120.001
   5   15   23   O3   C3   HC     60.003
  13   15   19   C3   C3  Cac    119.999
  13   15   23   C3   C3   HC    179.974
  19   15   23  Cac   C3   HC     59.998
   6   16   12   O3   C3   C3    119.999
   6   16   24   O3   C3   HC    160.002
   6   16   25   O3   C3   HC     80.000
  12   16   24   C3   C3   HC     80.000
  12   16   25   C3   C3   HC    160.002
  24   16   25   HC   C3   HC     80.002
   7   17   13   O3   C3   C3    120.001
   7   17   26   O3   C3   HC     79.990
   7   17   27   O3   C3   HC    159.999
  13   17   26   C3   C3   HC    160.009
  13   17   27   C3   C3   HC     80.000
  26   17   27   HC   C3   HC     80.009
   8   18    9 O.co2  Cac O.co2    120.001
   8   18   14 O.co2  Cac   C3    120.001
   9   18   14 O.co2  Cac   C3    119.998
  10   19   11 O.co2  Cac O.co2    119.998
  10   19   15 O.co2  Cac   C3    120.001
  11   19   15 O.co2  Cac   C3    120.001


TORSION ANGLES
  14   12    2   28    179.974
  16   12    2   28      0.026
  20   12    2   28    179.974
  15   13    3   29    179.974
  17   13    3   29      0.026
  21   13    3   29    179.974
  12   14    4   30    179.974
  18   14    4   30      0.026
  22   14    4   30    179.974
  13   15    5   31      0.026
  19   15    5   31    179.974
  23   15    5   31    179.974
  32    6   16   12    179.974
  32    6   16   24      0.026
  32    6   16   25      0.026
  33    7   17   13    179.974
  33    7   17   26      0.026
  33    7   17   27      0.026
   2   12   14    4    179.974
   2   12   14   18      0.026
   2   12   14   22    179.974
  16   12   14    4      0.026
  16   12   14   18    179.974
  16   12   14   22      0.026
  20   12   14    4    179.974
  20   12   14   18      0.026
  20   12   14   22    179.974
   2   12   16    6      0.026
   2   12   16   24    179.974
   2   12   16   25    179.974
  14   12   16    6    179.974
  14   12   16   24      0.026
  14   12   16   25      0.026
  20   12   16    6      0.026
  20   12   16   24    179.974
  20   12   16   25    179.974
   3   13   15    5    179.974
   3   13   15   19      0.026
   3   13   15   23      0.026
  17   13   15    5      0.026
  17   13   15   19    179.974
  17   13   15   23    179.974
  21   13   15    5    179.974
  21   13   15   19      0.026
  21   13   15   23      0.026
   3   13   17    7      0.026
   3   13   17   26    179.974
   3   13   17   27    179.974
  15   13   17    7    179.974
  15   13   17   26      0.026
  15   13   17   27      0.026
  21   13   17    7      0.026
  21   13   17   26    179.974
  21   13   17   27    179.974
   4   14   18    8      0.026
   4   14   18    9    179.974
  12   14   18    8    179.974
  12   14   18    9      0.026
  22   14   18    8      0.026
  22   14   18    9    179.974
   5   15   19   10      0.026
   5   15   19   11    179.974
  13   15   19   10    179.974
  13   15   19   11      0.026
  23   15   19   10      0.026
  23   15   19   11    179.974


CHIRAL ATOMS
  23   15   19   11    179.974
  23   15   19   11    179.974
  23   15   19   11    179.974
  23   15   19   11    179.974