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3-Deoxy-D-manno-2-octulosonic acid ammonium salt
3-Deoxy-D-manno-2-octulosonic acid ammonium salt ID: API-28944
CAS:103404-70-2
Supplier:APIchem

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SMILES:O1C(C(O)C(O)CC1(O)C(=O)O)C(O)CO.N	ChemMol.com
FORMULA: C8H17NO8
MASS: 255.2225
EXACT MASS: 255.0954165
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.6457     0.0000 
   O   3    3.0000     2.0000     0.0000 
   O   4    1.4142     3.8982     3.6327     0.0000 
   O   5    2.6457     1.7320     3.6055     4.0576     0.0000 
   O   6    3.0000     3.6055     5.1962     4.1231     2.0000     0.0000 
   O   7    2.7320     4.1468     2.8754     2.0000     5.0390     5.7320 
   O   8    2.3941     4.7320     4.1144     1.0000     5.0390     5.0919 
   N   9    4.8520     7.4028     6.8628     3.5052     7.4028     6.8628 
   C  10    1.0000     1.7320     2.6458     2.3941     1.7320     2.6458 
   C  11    1.7320     1.0000     1.7321     2.9093     2.0000     3.4641 
   C  12    2.0000     1.7321     1.0000     2.7321     3.0000     4.3590 
   C  13    1.7321     2.6458     1.7320     1.9319     3.6056     4.5826 
   C  14    1.0000     3.0000     2.6458     1.0000     3.4641     4.0000 
   C  15    1.7320     2.0000     3.4641     3.1196     1.0000     1.7321 
   C  16    2.0000     2.9999     4.3589     3.1622     1.7320     1.0001 
   C  17    1.9318     3.8982     3.1196     1.0000     4.4641     4.8916 
   H  18    0.8743     2.2900     3.2380     2.2455     1.8397     2.2146 
   H  19    2.2901     0.8743     1.2347     3.3410     2.3716     4.0131 
   H  20    2.3716     2.2901     0.8743     2.8015     3.6200     4.9340 
   H  21    2.3451     2.8113     1.4155     2.4655     4.0023     5.1331 
   H  22    2.0295     3.2657     2.1829     1.7618     4.1712     4.9969 
   H  23    1.8397     1.3800     2.9436     3.2512     0.8743     2.2901 
   H  24    1.4332     2.9560     4.0507     2.5425     2.0295     1.5968 
   H  25    2.1944     3.5888     4.8282     3.1320     2.3451     1.0812 
   H  26    3.1408     0.6201     1.7732     4.3028     2.2901     4.2101 
   H  27    3.3533     2.6200     0.6200     3.7684     4.2100     5.7415 
   H  28    1.3894     4.0250     4.0433     0.6200     3.9141     3.7025 
   H  29    3.1408     2.2901     4.2101     4.5352     0.6201     1.7732 
   H  30    3.3533     4.2100     5.7415     4.3348     2.6200     0.6200 
   H  31    3.2837     4.7605     3.4039     2.3716     5.6509     6.2767 
   H  32    5.1899     7.6691     6.9735     3.7998     7.7894     7.3628 
   H  33    5.1898     7.7894     7.3628     3.9019     7.6691     6.9736 
   H  34    4.2320     6.7875     6.2933     2.8893     6.7875     6.2933 

              O   7      O   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.7320     0.0000 
   N   9    4.2131     2.7594     0.0000 
   C  10    3.3460     3.3460     5.8520     0.0000 
   C  11    3.2348     3.7320     6.4108     1.0000     0.0000 
   C  12    2.4494     3.3460     6.1030     1.7321     1.0001     0.0000 
   C  13    1.5059     2.3941     5.1519     2.0000     1.7321     1.0000 
   C  14    1.7320     1.7320     4.4373     1.7320     2.0000     1.7321 
   C  15    4.3197     4.1143     6.4108     1.0000     1.7320     2.6458 
   C  16    4.7320     4.1467     6.1029     1.7320     2.6457     3.4641 
   C  17    1.0000     1.0000     3.7441     2.7320     2.9093     2.3942 
   H  18    3.5572     3.2413     5.5679     0.6200     1.6199     2.2901 
   H  19    3.3188     4.0775     6.8081     1.6200     0.6201     0.8743 
   H  20    2.0583     3.2414     5.9885     2.2901     1.6200     0.6200 
   H  21    1.4739     2.7667     5.4851     2.5068     2.0295     1.0812 
   H  22    0.8898     1.9705     4.6912     2.5068     2.3451     1.5967 
   H  23    4.1654     4.2150     6.6701     0.8743     1.2347     2.2146 
   H  24    4.1548     3.5270     5.5400     1.4155     2.4059     3.1022 
   H  25    4.8781     4.0720     5.7838     2.1829     3.1512     3.8918 
   H  26    4.2856     5.0705     7.7894     2.2901     1.4158     1.8397 
   H  27    2.6692     4.1059     6.8069     3.1408     2.2901     1.4157 
   H  28    2.6200     1.4158     3.4952     2.3796     3.0771     3.0891 
   H  29    5.6253     5.5290     7.7894     2.2901     2.6200     3.6201 
   H  30    6.0658     5.2648     6.8069     3.1408     4.0130     4.8708 
   H  31    0.6201     1.8397     3.9822     3.9482     3.8544     3.0526 
   H  32    4.2137     2.9484     0.6201     6.1854     6.6701     6.2768 
   H  33    4.7787     3.2485     0.6200     6.1853     6.8081     6.5665 
   H  34    3.7164     2.1794     0.6200     5.2320     5.7970     5.5113 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   C  15    3.0000     2.6457     0.0000 
   C  16    3.6055     2.9999     1.0000     0.0000 
   C  17    1.4142     1.0000     3.6326     3.8981     0.0000 
   H  18    2.3716     1.8396     0.8743     1.2347     2.8015     0.0000 
   H  19    1.8397     2.3716     2.2901     3.2380     3.1762     2.2400 
   H  20    0.8743     1.8397     3.2380     4.0130     2.2456     2.8059 
   H  21    0.6199     1.5968     3.4977     4.1712     1.7679     2.9378 
   H  22    0.6200     1.0813     3.4977     4.0023     0.9736     2.7883 
   H  23    2.7431     2.6008     0.6200     1.6199     3.6000     1.1391 
   H  24    3.1102     2.4267     1.0812     0.6199     3.2960     0.8135 
   H  25    3.8982     3.1671     1.5968     0.6200     3.9752     1.6022 
   H  26    2.8292     3.3533     2.6200     3.6200     4.1762     2.8736 
   H  27    1.8396     2.8292     4.0130     4.8707     3.1085     3.7058 
   H  28    2.4105     1.4158     2.9306     2.7897     1.6200     2.0754 
   H  29    4.2101     4.0130     1.4158     1.8397     5.0106     2.2901 
   H  30    5.0105     4.3433     2.2901     1.4158     5.1761     2.6458 
   H  31    2.1242     2.2901     4.9118     5.2781     1.4158     4.1287 
   H  32    5.2985     4.6736     6.8081     6.5665     3.8855     5.9497 
   H  33    5.6387     4.8685     6.6701     6.2768     4.2463     5.8520 
   H  34    4.5727     3.8312     5.7970     5.5112     3.1749     4.9512 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.4158     0.0000 
   H  21    1.9444     0.5869     0.0000 
   H  22    2.4530     1.3134     0.7971     0.0000 
   H  23    1.7321     2.8292     3.1679     3.3003     0.0000 
   H  24    3.0231     3.6063     3.6997     3.4597     1.6309     0.0000 
   H  25    3.7600     4.4027     4.4926     4.2226     2.2128     0.7971 
   H  26    1.0000     2.2901     2.8610     3.4355     2.0000     3.5650 
   H  27    1.8396     1.0000     1.3414     2.1355     3.5191     4.5177 
   H  28    3.5823     3.2546     2.9857     2.3335     3.1769     2.1775 
   H  29    2.9789     4.2400     4.6187     4.7658     1.4674     2.2860 
   H  30    4.5802     5.4271     5.5835     5.3795     2.8736     1.9203 
   H  31    3.9252     2.6247     2.0382     1.5097     4.7767     4.6874 
   H  32    7.0256     6.1029     5.5705     4.7907     7.0256     5.9868 
   H  33    7.2368     6.4899     6.0051     5.2083     6.9751     5.7426 
   H  34    6.2028     5.4198     4.9316     4.1349     6.0510     4.9405 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    4.2080     0.0000 
   H  27    5.3074     2.3715     0.0000 
   H  28    2.6642     4.4927     4.2448     0.0000 
   H  29    2.3980     2.8060     4.8185     4.3312     0.0000 
   H  30    1.2045     4.8185     6.2700     3.8514     2.3715     0.0000 
   H  31    5.3851     4.8819     3.1269     2.9788     6.2330     6.5829 
   H  32    6.2817     8.0189     6.8628     3.8775     8.2047     7.3370 
   H  33    5.9062     8.2046     7.3369     3.8065     8.0189     6.8628 
   H  34    5.2124     7.1804     6.2631     2.8772     7.1804     6.2631 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    3.8983     0.0000 
   H  33    4.5764     1.0739     0.0000 
   H  34    3.5476     1.0739     1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.3313452728
   O   2   -0.3865679936
   O   3   -0.3889525574
   O   4   -0.3561250491
   O   5   -0.3868594369
   O   6   -0.3923759977
   O   7   -0.4768853905
   O   8   -0.2449059894
   N   9   -0.3436872067
   C  10    0.1185680816
   C  11    0.1098572485
   C  12    0.0890214309
   C  13    0.0409821402
   C  14    0.2703980817
   C  15    0.1068721666
   C  16    0.0726604610
   C  17    0.3651313740
   H  18    0.0650608240
   H  19    0.0645950741
   H  20    0.0621684398
   H  21    0.0348844413
   H  22    0.0348844413
   H  23    0.0642993047
   H  24    0.0583606235
   H  25    0.0583606235
   H  26    0.2100022091
   H  27    0.2098925095
   H  28    0.2132916504
   H  29    0.2099893676
   H  30    0.2095078913
   H  31    0.2952293025
   H  32    0.1145624022
   H  33    0.1145624022
   H  34    0.1145624022


BOND ANGLES
  10    1   14   C3   O3   C3    120.001
  11    2   26   C3   O3   HO    119.997
  12    3   27   C3   O3   HO    119.998
  14    4   28   C3   O3   HO    120.001
  15    5   29   C3   O3   HO    119.997
  16    6   30   C3   O3   HO    120.000
  17    7   31   C2   O3   HO    119.997
  32    9   33   HC   N3   HC    120.001
  32    9   34   HC   N3   HC    119.997
  33    9   34   HC   N3   HC    120.002
   1   10   11   O3   C3   C3    120.001
   1   10   15   O3   C3   C3    120.001
   1   10   18   O3   C3   HC     59.998
  11   10   15   C3   C3   C3    119.999
  11   10   18   C3   C3   HC    179.974
  15   10   18   C3   C3   HC     60.002
   2   11   10   O3   C3   C3    120.001
   2   11   12   O3   C3   C3    119.998
   2   11   19   O3   C3   HC     60.003
  10   11   12   C3   C3   C3    120.001
  10   11   19   C3   C3   HC    179.974
  12   11   19   C3   C3   HC     59.995
   3   12   11   O3   C3   C3    120.001
   3   12   13   O3   C3   C3    120.001
   3   12   20   O3   C3   HC     60.002
  11   12   13   C3   C3   C3    119.998
  11   12   20   C3   C3   HC    179.974
  13   12   20   C3   C3   HC     59.998
  12   13   14   C3   C3   C3    119.998
  12   13   21   C3   C3   HC     79.995
  12   13   22   C3   C3   HC    160.004
  14   13   21   C3   C3   HC    160.007
  14   13   22   C3   C3   HC     79.998
  21   13   22   HC   C3   HC     80.009
   1   14    4   O3   C3   O3     90.000
   1   14   13   O3   C3   C3    120.001
   1   14   17   O3   C3   C2    150.001
   4   14   13   O3   C3   C3    149.999
   4   14   17   O3   C3   C2     60.001
  13   14   17   C3   C3   C2     89.997
   5   15   10   O3   C3   C3    120.001
   5   15   16   O3   C3   C3    120.001
   5   15   23   O3   C3   HC     59.998
  10   15   16   C3   C3   C3    119.999
  10   15   23   C3   C3   HC     60.002
  16   15   23   C3   C3   HC    179.974
   6   16   15   O3   C3   C3    120.001
   6   16   24   O3   C3   HC    159.999
   6   16   25   O3   C3   HC     79.990
  15   16   24   C3   C3   HC     80.000
  15   16   25   C3   C3   HC    160.009
  24   16   25   HC   C3   HC     80.009
   7   17    8   O3   C2   O2    120.001
   7   17   14   O3   C2   C3    120.001
   8   17   14   O2   C2   C3    119.999


TORSION ANGLES
  14    1   10   11      0.026
  14    1   10   15    179.974
  14    1   10   18    179.974
  10    1   14    4    179.974
  10    1   14   13      0.026
  10    1   14   17    179.974
  26    2   11   10    179.974
  26    2   11   12      0.026
  26    2   11   19      0.026
  27    3   12   11    179.974
  27    3   12   13      0.026
  27    3   12   20      0.026
  28    4   14    1      0.026
  28    4   14   13    179.974
  28    4   14   17    179.974
  29    5   15   10    179.974
  29    5   15   16      0.026
  29    5   15   23    179.974
  30    6   16   15    179.974
  30    6   16   24      0.026
  30    6   16   25      0.026
  31    7   17    8      0.026
  31    7   17   14    179.974
   1   10   11    2    179.974
   1   10   11   12      0.026
   1   10   11   19      0.026
  15   10   11    2      0.026
  15   10   11   12    179.974
  15   10   11   19    179.974
  18   10   11    2    179.974
  18   10   11   12      0.026
  18   10   11   19      0.026
   1   10   15    5    179.974
   1   10   15   16      0.026
   1   10   15   23    179.974
  11   10   15    5      0.026
  11   10   15   16    179.974
  11   10   15   23      0.026
  18   10   15    5    179.974
  18   10   15   16      0.026
  18   10   15   23    179.974
   2   11   12    3      0.026
   2   11   12   13    179.974
   2   11   12   20    179.974
  10   11   12    3    179.974
  10   11   12   13      0.026
  10   11   12   20      0.026
  19   11   12    3      0.026
  19   11   12   13    179.974
  19   11   12   20    179.974
   3   12   13   14    179.974
   3   12   13   21      0.026
   3   12   13   22      0.026
  11   12   13   14      0.026
  11   12   13   21    179.974
  11   12   13   22    179.974
  20   12   13   14    179.974
  20   12   13   21      0.026
  20   12   13   22      0.026
  12   13   14    1      0.026
  12   13   14    4    179.974
  12   13   14   17    179.974
  21   13   14    1    179.974
  21   13   14    4      0.026
  21   13   14   17      0.026
  22   13   14    1    179.974
  22   13   14    4      0.026
  22   13   14   17      0.026
   1   14   17    7    179.974
   1   14   17    8      0.026
   4   14   17    7    179.974
   4   14   17    8      0.026
  13   14   17    7      0.026
  13   14   17    8    179.974
   5   15   16    6      0.026
   5   15   16   24    179.974
   5   15   16   25    179.974
  10   15   16    6    179.974
  10   15   16   24      0.026
  10   15   16   25      0.026
  23   15   16    6      0.026
  23   15   16   24    179.974
  23   15   16   25    179.974


CHIRAL ATOMS
  23   15   16   25    179.974
  23   15   16   25    179.974
  23   15   16   25    179.974
  23   15   16   25    179.974
  23   15   16   25    179.974