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Hopantenic acid 4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid
Hopantenic acid
4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid ID: BBC/454
CAS:18679-90-8
Supplier:Aronis

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SMILES:C(=O)([C@@H](C(CO)(C)C)O)NCCCC(=O)O	
FORMULA: C10H19NO5
MASS: 233.2616
EXACT MASS: 233.1263227
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.3000     0.0000 
   C   3    1.3293     1.3293     0.0000 
   C   4    5.7885     8.0776     6.9000     0.0000 
   O   5    1.3208     2.6523     2.2962     6.0838     0.0000 
   O   6    6.0879     8.2947     7.0276     1.3333     6.6400     0.0000 
   N   7    1.3293     3.5138     2.3000     4.6000     2.2962     4.7893 
   O   8    6.9000     9.2000     8.0776     1.3293     7.0253     2.3071 
   O   9    2.3071     2.3071     1.3333     7.0276     3.5143     6.9000 
   C  10    3.5115     1.3231     2.6523     9.2943     3.5138     9.5752 
   C  11    3.1902     1.3422     1.8871     8.7349     3.8720     8.7609 
   C  12    1.9975     1.3293     1.8799     7.6035     1.6422     8.0272 
   O  13    4.6042     2.3042     3.5180    10.3756     4.7899    10.5456 
   C  14    4.6000     6.9000     5.7885     1.3293     4.7859     2.3071 
   C  15    2.3000     4.6000     3.5138     3.5138     2.6523     3.9878 
   C  16    3.5138     5.7885     4.6000     2.3000     3.9815     2.6585 

              N   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   O   8    5.7885     0.0000 
   O   9    2.6585     8.2947     0.0000 
   C  10    4.7859    10.3707     3.5121     0.0000 
   C  11    4.1505     9.9390     2.0042     1.8788     0.0000 
   C  12    3.3237     8.6104     3.1869     1.8831     2.6714     0.0000 
   O  13    5.7927    11.5042     3.9914     1.3267     2.0048     3.1857 
   C  14    3.5138     2.3000     6.0879     8.0765     7.6595     6.3385 
   C  15    1.3293     4.6000     3.9878     5.7871     5.3975     4.0980 
   C  16    2.3000     3.5138     4.7893     7.0253     6.4399     5.3982 

              O  13      C  14      C  15      C  16
              --------------------------------------------
   O  13    0.0000 
   C  14    9.2042     0.0000 
   C  15    6.9042     2.3000     0.0000 
   C  16    8.0817     1.3293     1.3293     0.0000 



ATOMIC CHARGES
   C   1    0.2719071211
   C   2    0.0673680155
   C   3    0.2312952828
   C   4    0.3649183938
   O   5   -0.2705946618
   O   6   -0.2456530207
   N   7   -0.2032847473
   O   8   -0.2456530207
   O   9   -0.2131123047
   C  10    0.1848924472
   C  11    0.0056690285
   C  12    0.0056690285
   O  13   -0.2203258094
   C  14    0.1158790695
   C  15    0.1157978410
   C  16    0.0352273368


BOND ANGLES
   3    1    5   C3   C2   O2    120.103
   3    1    7   C3   C2  Nam    119.795
   5    1    7   O2   C2  Nam    120.103
   3    2   10   C3   C3   C3    179.532
   3    2   11   C3   C3   C3     89.884
   3    2   12   C3   C3   C3     90.000
  10    2   11   C3   C3   C3     89.648
  10    2   12   C3   C3   C3     90.468
  11    2   12   C3   C3   C3    179.884
   1    3    2   C2   C3   C3    119.795
   2    3    9   C3   C3   O3    120.103
   1    3    9   C2   C3   O3    120.103
   6    4   14 O.co2  Cac   C3    120.103
   8    4   14 O.co2  Cac   C3    119.795
   6    4    8 O.co2  Cac O.co2    120.103
   1    7   15   C2  Nam   C3    119.795
   2   10   13   C3   C3   O3    120.821
   4   14   16  Cac   C3   C3    119.795
   7   15   16  Nam   C3   C3    119.795
  14   16   15   C3   C3   C3    119.795


TORSION ANGLES
  10    2    3    1    179.974
  10    2    3    9      0.026
  11    2    3    1    179.974
  11    2    3    9      0.026
  12    2    3    1      0.026
  12    2    3    9    179.974
   2    3    1    5      0.026
   2    3    1    7    179.974
   9    3    1    5    179.974
   9    3    1    7      0.026
   6    4   14   16      0.026
   8    4   14   16    179.974
  15    7    1    3    179.974
  15    7    1    5      0.026
  13   10    2    3      0.026
  13   10    2   11      0.026
  13   10    2   12    179.974
   4   14   16   15    179.974
  16   15    7    1    179.974
  14   16   15    7    179.974


CHIRAL ATOMS
  14   16   15    7    179.974