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Calcium Hopantenate calcium bis{4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate}
Calcium Hopantenate
calcium bis{4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate} ID: BBC/455
CAS:17097-76-6
Supplier:Aronis

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SMILES:C(=O)([C@@H](C(CO)(C)C)O)NCCCC(=O)[O-].C(=O)([C@@H](C(CO)(C)C)O)NCCCC(=O)[O-].[Ca+2]	
FORMULA: C20H36CaN2O10
MASS: 504.5852
EXACT MASS: 504.1995863
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2   16.0916     0.0000 
   C   3    2.3042    18.3958     0.0000 
   C   4   18.3958     2.3042    20.7000     0.0000 
   C   5    1.3521    17.2718     1.3270    19.5744     0.0000 
   C   6   17.2676     1.3484    19.5702     1.3306    18.4208     0.0000 
   C   7    5.7821    10.3725     8.0748    12.6726     6.9083    11.5125 
   C   8   10.3683     5.7863    12.6684     8.0789    11.5125     6.9083 
   O   9    6.9083     9.1833     9.2125    11.4875     8.1039    10.3683 
   O  10    9.2083     6.8833    11.5125     9.1875    10.3975     8.0748 
   O  11    1.3167    16.1454     2.6539    18.4429     2.3154    17.3696 
   O  12   16.1454     1.3167    18.4429     2.6539    17.3738     2.3133 
   O  13    6.0786    10.5407     8.2896    12.8106     7.0319    11.5871 
   O  14   10.5365     6.0826    12.8065     8.2937    11.5871     7.0319 
   N  15    1.3270    14.9697     3.5089    17.2718     2.3042    16.1166 
   N  16   14.9697     1.3270    17.2718     3.5089    16.1208     2.3000 
   O  17    2.3118    17.3733     2.2972    19.6640     1.3125    18.4675 
   O  18   17.3691     2.3097    19.6599     2.2993    18.4675     1.3125 
  Ca  19    8.0748     8.0748    10.3725    10.3725     9.2125     9.2083 
   C  20   19.5694     3.5287    21.8724     1.3360    20.7684     2.6664 
   C  21    3.5287    19.5694     1.3360    21.8724     2.6627    20.7642 
   C  22    2.0031    17.7742     1.3179    20.0742     1.8869    18.9879 
   C  23   19.0854     3.1786    21.3858     1.3339    20.2224     1.8587 
   C  24   17.7742     2.0031    20.0742     1.3179    18.9921     1.8879 
   C  25    3.1824    19.0895     1.3360    21.3899     1.8586    20.2223 
   O  26   20.6958     4.6042    23.0000     2.3000    21.8732     3.5089 
   O  27    4.6042    20.6958     2.3000    23.0000     3.5048    21.8690 
   C  28   11.4875     4.6041    13.7917     6.9083    12.6726     5.8069 
   C  29    4.6041    11.4875     6.9083    13.7917     5.8111    12.6684 
   C  30   13.7875     2.3041    16.0917     4.6083    14.9698     3.5333 
   C  31    2.3000    13.7916     4.6042    16.0958     3.5334    14.9697 
   C  32   12.6684     3.5088    14.9698     5.7863    13.8167     4.6041 
   C  33    3.5088    12.6684     5.7863    14.9698     4.6083    13.8125 

              C   7      C   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.6042     0.0000 
   O   9    1.3521     3.5048     0.0000 
   O  10    3.5334     1.3270     2.3000     0.0000 
   O  11    6.0800    10.5373     7.0327     9.3020     0.0000 
   O  12   10.5415     6.0839     9.2772     7.0081    16.0916     0.0000 
   O  13    1.3125     4.7876     2.3118     4.0002     6.6286    10.8672 
   O  14    4.7876     1.3125     3.9749     2.2972    10.8632     6.6323 
   N  15    4.6041     9.2083     5.8111     8.0997     2.3008    15.0872 
   N  16    9.2125     4.6083     8.0748     5.7863    15.0872     2.3008 
   O  17    7.0319    11.5871     8.3180    10.5652     3.5120    17.5733 
   O  18   11.5871     7.0319    10.5365     8.2896    17.5692     3.5106 
  Ca  19    2.3042     2.3000     1.3270     1.3484     8.2907     8.2907 
   C  20   13.8817     9.3097    12.6671    10.3709    19.5694     3.5286 
   C  21    9.3055    13.8775    10.3959    12.6921     3.5286    19.5694 
   C  22    7.6096    12.1298     8.6301    10.9141     1.6552    17.7384 
   C  23   13.3170     8.7174    12.1972     9.9101    19.2106     3.8599 
   C  24   12.1339     7.6137    10.8892     8.6053    17.7384     1.6552 
   C  25    8.7173    13.3169     9.9390    12.2262     3.8630    19.2147 
   O  26   14.9698    10.3725    13.7875    11.4875    20.7376     4.7888 
   O  27   10.3683    14.9656    11.5125    13.8125     4.7888    20.7376 
   C  28    5.7864     1.3306     4.5792     2.2792    11.5627     4.7887 
   C  29    1.3270     5.7822     2.3042     4.6042     4.7887    11.5627 
   C  30    8.0749     3.5089     6.8792     4.5792    13.8502     2.6538 
   C  31    3.5088     8.0748     4.6083     6.9083     2.6502    13.8543 
   C  32    6.9084     2.3042     5.7822     3.5089    12.8071     3.9805 
   C  33    2.3000     6.9042     3.5334     5.8070     3.9805    12.8071 

              O  13      O  14      N  15      N  16      O  17      O  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    4.6042     0.0000 
   N  15    4.7875     9.3014     0.0000 
   N  16    9.3055     4.7916    13.8166     0.0000 
   O  17    6.9083    11.5125     2.6518    16.1741     0.0000 
   O  18   11.5125     6.9083    16.1700     2.6481    18.4208     0.0000 
  Ca  19    2.6518     2.6481     6.9083     6.9083     9.3055     9.3014 
   C  20   14.0693     9.5872    18.4696     4.7957    20.8943     3.5148 
   C  21    9.5832    14.0652     4.7957    18.4696     3.5121    20.8901 
   C  22    8.0261    12.3954     3.3284    16.7000     3.1739    19.1587 
   C  23   13.3345     8.7440    17.9189     4.1238    20.2339     1.9798 
   C  24   12.3994     8.0300    16.7000     3.3284    19.1628     3.1745 
   C  25    8.7439    13.3344     4.1279    17.9230     1.9797    20.2338 
   O  26   15.0868    10.5407    19.5702     5.7822    21.9534     3.9785 
   O  27   10.5365    15.0826     5.7822    19.5702     3.9749    21.9492 
   C  28    6.0826     2.2993    10.3725     3.5333    12.8106     6.1022 
   C  29    2.2972     6.0787     3.5333    10.3725     6.1062    12.8065 
   C  30    8.2897     3.9785    12.6684     1.3520    15.0868     4.0001 
   C  31    3.9784     8.2896     1.3484    12.6725     4.0002    15.0867 
   C  32    7.0320     2.6518    11.5125     2.3041    13.8789     4.7875 
   C  33    2.6481     7.0278     2.3041    11.5125     4.7916    13.8747 

             Ca  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
  Ca  19    0.0000 
   C  20   11.5904     0.0000 
   C  21   11.5904    23.0250     0.0000 
   C  22    9.8620    21.2097     1.8839     0.0000 
   C  23   11.0146     1.8905    22.5902    20.8238     0.0000 
   C  24    9.8620     1.8839    21.2097    19.3834     2.6518     0.0000 
   C  25   11.0187    22.5943     1.8894     2.6538    22.0125    20.8279 
   O  26   12.6684     1.3143    24.1715    22.3709     2.0150     3.1710 
   O  27   12.6684    24.1715     1.3143     3.1710    23.6827    22.3709 
   C  28    3.5089     8.0976    14.9687    13.1829     7.6513     6.3534 
   C  29    3.5089    14.9687     8.0976     6.3534    14.4926    13.1829 
   C  30    5.7822     5.8082    17.2668    15.4756     5.3894     4.1117 
   C  31    5.7863    17.2709     5.8042     4.1077    16.7903    15.4797 
   C  32    4.6042     7.0374    16.1725    14.4119     6.4179     5.4049 
   C  33    4.6042    16.1725     7.0374     5.4049    15.6158    14.4119 

              C  25      O  26      O  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   O  26   23.6868     0.0000 
   O  27    2.0116    25.3000     0.0000 
   C  28   14.4967     9.2083    16.0917     0.0000 
   C  29    7.6554    16.0917     9.2083     6.8834     0.0000 
   C  30   16.7903     6.9083    18.3917     2.3000     9.1834     0.0000 
   C  31    5.3894    18.3958     6.9042     9.1875     2.3041    11.4875 
   C  32   15.6199     8.0748    17.2677     1.3484     8.0749     1.3270 
   C  33    6.4220    17.2677     8.0748     8.0749     1.3484    10.3684 

              C  31      C  32      C  33
              ---------------------------------
   C  31    0.0000 
   C  32   10.3725     0.0000 
   C  33    1.3305     9.2084     0.0000 



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


BOND ANGLES
   5    1   11   C3   C2   O2    120.356
   5    1   15   C3   C2  Nam    118.650
  11    1   15   O2   C2  Nam    120.993
   6    2   12   C3   C2   O2    120.446
   6    2   16   C3   C2  Nam    118.560
  12    2   16   O2   C2  Nam    120.993
   5    3   21   C3   C3   C3    178.532
   5    3   22   C3   C3   C3     91.026
   5    3   25   C3   C3   C3     88.529
  21    3   22   C3   C3   C3     90.442
  21    3   25   C3   C3   C3     90.004
  22    3   25   C3   C3   C3    179.554
   6    4   20   C3   C3   C3    178.625
   6    4   23   C3   C3   C3     88.469
   6    4   24   C3   C3   C3     90.933
  20    4   23   C3   C3   C3     90.157
  20    4   24   C3   C3   C3     90.442
  23    4   24   C3   C3   C3    179.401
   1    5    3   C2   C3   C3    118.650
   3    5   17   C3   C3   O3    120.993
   1    5   17   C2   C3   O3    120.356
   2    6    4   C2   C3   C3    118.653
   4    6   18   C3   C3   O3    120.900
   2    6   18   C2   C3   O3    120.446
   9    7   29 O.co2  Cac   C3    118.650
  13    7   29 O.co2  Cac   C3    120.993
   9    7   13 O.co2  Cac O.co2    120.356
  10    8   28 O.co2  Cac   C3    118.106
  14    8   28 O.co2  Cac   C3    120.900
  10    8   14 O.co2  Cac O.co2    120.993
   1   15   31   C2  Nam   C3    118.560
   2   16   30   C2  Nam   C3    118.648
   4   20   26   C3   C3   O3    120.411
   3   21   27   C3   C3   O3    120.411
   8   28   32  Cac   C3   C3    118.653
   7   29   33  Cac   C3   C3    118.560
  16   30   32  Nam   C3   C3    118.648
  15   31   33  Nam   C3   C3    118.651
  28   32   30   C3   C3   C3    118.560
  29   33   31   C3   C3   C3    118.651


TORSION ANGLES
  21    3    5    1    179.974
  21    3    5   17      0.026
  22    3    5    1      0.026
  22    3    5   17    179.974
  25    3    5    1    179.974
  25    3    5   17      0.026
  20    4    6    2    179.974
  20    4    6   18      0.026
  23    4    6    2    179.974
  23    4    6   18      0.026
  24    4    6    2      0.026
  24    4    6   18    179.974
   3    5    1   11      0.026
   3    5    1   15    179.974
  17    5    1   11    179.974
  17    5    1   15      0.026
   4    6    2   12      0.026
   4    6    2   16    179.974
  18    6    2   12    179.974
  18    6    2   16      0.026
   9    7   29   33    179.974
  13    7   29   33      0.026
  10    8   28   32    179.974
  14    8   28   32      0.026
  31   15    1    5    179.974
  31   15    1   11      0.026
  30   16    2    6    179.974
  30   16    2   12      0.026
  26   20    4    6      0.026
  26   20    4   23      0.026
  26   20    4   24    179.974
  27   21    3    5      0.026
  27   21    3   22    179.974
  27   21    3   25      0.026
   8   28   32   30    179.974
   7   29   33   31    179.974
  32   30   16    2    179.974
  33   31   15    1    179.974
  28   32   30   16    179.974
  29   33   31   15    179.974


CHIRAL ATOMS
  29   33   31   15    179.974
  29   33   31   15    179.974