data_HMG
# 
_chem_comp.id                                    HMG 
_chem_comp.name                                  "3-HYDROXY-3-METHYLGLUTARYL-COENZYME A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAC 
_chem_comp.formula                               "C27 H39 N7 O20 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (S)-HMG-COA 
_chem_comp.pdbx_formal_charge                    -5 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        906.620 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HMG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1DQ9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
HMG P2A    P2A  P 0  1 N N N 28.473 14.160 16.192 2.166   -2.701 -0.656 P2A    HMG 1  
HMG O5A    O5A  O 0  1 N N N 27.522 14.224 17.491 2.711   -4.147 -0.656 O5A    HMG 2  
HMG O4A    O4A  O -1 1 N N N 29.654 13.087 16.392 2.137   -2.162 -2.104 O4A    HMG 3  
HMG O3A    O3A  O 0  1 N N N 29.119 15.592 15.905 3.120   -1.768 0.245  O3A    HMG 4  
HMG O6A    O6A  O 0  1 N N N 27.590 13.770 14.925 0.675   -2.690 -0.049 O6A    HMG 5  
HMG P1A    P1A  P 0  1 N N N 30.464 15.777 15.042 4.395   -1.392 -0.663 P1A    HMG 6  
HMG O1A    O1A  O 0  1 N N N 31.730 15.986 16.000 5.332   -2.615 -0.767 O1A    HMG 7  
HMG O2A    O2A  O -1 1 N N N 30.298 17.066 14.096 3.919   -0.986 -2.076 O2A    HMG 8  
HMG O5B    O5*A O 0  1 N N N 30.759 14.505 14.155 5.189   -0.163 0.009  O5B    HMG 9  
HMG C5B    C5*A C 0  1 N N N 31.379 14.768 12.921 6.233   0.200  -0.897 C5B    HMG 10 
HMG C4B    C4*A C 0  1 N N R 31.486 13.520 12.056 7.030   1.368  -0.314 C4B    HMG 11 
HMG O4B    O4*A O 0  1 N N N 30.161 13.017 11.828 7.734   0.941  0.864  O4B    HMG 12 
HMG C3B    C3*A C 0  1 N N S 32.097 13.894 10.709 8.083   1.844  -1.334 C3B    HMG 13 
HMG O3B    O3*A O 0  1 N N N 33.474 13.532 10.596 7.866   3.212  -1.686 O3B    HMG 14 
HMG C2B    C2*A C 0  1 N N R 31.163 13.264 9.676  9.432   1.683  -0.584 C2B    HMG 15 
HMG O2B    O2*A O 0  1 N N N 31.624 12.029 9.134  10.294  2.793  -0.845 O2B    HMG 16 
HMG C1B    C1*A C 0  1 N N R 29.835 13.147 10.434 8.980   1.670  0.898  C1B    HMG 17 
HMG P3B    P3*A P 0  1 N N N 34.530 14.731 10.433 7.708   3.261  -3.288 P3B    HMG 18 
HMG O7A    O7A  O 0  1 N N N 34.068 15.655 9.200  6.416   2.481  -3.709 O7A    HMG 19 
HMG O8A    O8A  O -1 1 N N N 34.514 15.649 11.762 7.594   4.751  -3.756 O8A    HMG 20 
HMG O9A    O9A  O -1 1 N N N 36.006 14.129 10.176 8.960   2.597  -3.956 O9A    HMG 21 
HMG N9A    N9A  N 0  1 Y N N 28.966 14.340 10.205 9.961   0.975  1.734  N9A    HMG 22 
HMG C4A    C4A  C 0  1 Y N N 28.393 14.764 9.014  11.046  1.541  2.354  C4A    HMG 23 
HMG N3A    N3A  N 0  1 Y N N 28.412 14.256 7.634  11.546  2.770  2.434  N3A    HMG 24 
HMG C2A    C2A  C 0  1 Y N N 27.722 14.942 6.755  12.634  3.008  3.136  C2A    HMG 25 
HMG N1A    N1A  N 0  1 Y N N 27.010 16.035 6.964  13.276  2.059  3.792  N1A    HMG 26 
HMG C6A    C6A  C 0  1 Y N N 26.930 16.568 8.179  12.848  0.800  3.775  C6A    HMG 27 
HMG C5A    C5A  C 0  1 Y N N 27.625 15.971 9.302  11.690  0.497  3.039  C5A    HMG 28 
HMG N7A    N7A  N 0  1 Y N N 27.685 16.351 10.637 10.983  -0.634 2.799  N7A    HMG 29 
HMG C8A    C8A  C 0  1 Y N N 28.492 15.325 11.071 9.968   -0.355 2.034  C8A    HMG 30 
HMG N6A    N6A  N 0  1 N N N 26.205 17.667 8.338  13.528  -0.188 4.465  N6A    HMG 31 
HMG CBP    C11P C 0  1 N N N 25.306 13.440 14.161 -1.583  -3.462 -0.431 CBP    HMG 32 
HMG CCP    C12P C 0  1 N N N 26.344 14.419 14.698 -0.145  -3.434 -0.952 CCP    HMG 33 
HMG CDP    C13P C 0  1 N N N 23.988 14.221 13.948 -1.612  -4.124 0.948  CDP    HMG 34 
HMG CEP    C14P C 0  1 N N N 25.816 12.927 12.779 -2.114  -2.032 -0.322 CEP    HMG 35 
HMG CAP    C10P C 0  1 N N R 25.131 12.269 15.219 -2.460  -4.260 -1.398 CAP    HMG 36 
HMG OAP    O10P O 0  1 N N N 24.719 12.827 16.501 -1.887  -5.552 -1.606 OAP    HMG 37 
HMG C9P    C9P  C 0  1 N N N 24.143 11.153 14.784 -3.842  -4.411 -0.815 C9P    HMG 38 
HMG O9P    O9P  O 0  1 N N N 24.580 10.182 14.151 -4.193  -5.477 -0.357 O9P    HMG 39 
HMG N8P    N8P  N 0  1 N N N 22.844 11.307 15.103 -4.686  -3.361 -0.802 N8P    HMG 40 
HMG C7P    C7P  C 0  1 N N N 21.847 10.234 14.946 -6.022  -3.502 -0.218 C7P    HMG 41 
HMG C6P    C6P  C 0  1 N N N 21.680 9.851  13.466 -6.772  -2.173 -0.331 C6P    HMG 42 
HMG C5P    C5P  C 0  1 N N N 20.671 8.744  13.241 -8.146  -2.319 0.270  C5P    HMG 43 
HMG O5P    O5P  O 0  1 N N N 21.000 7.575  13.488 -8.492  -3.382 0.741  O5P    HMG 44 
HMG N4P    N4P  N 0  1 N N N 19.454 9.140  12.783 -8.991  -1.269 0.282  N4P    HMG 45 
HMG C3P    C3P  C 0  1 N N N 18.727 8.480  11.680 -10.327 -1.411 0.866  C3P    HMG 46 
HMG C2P    C2P  C 0  1 N N N 17.906 7.314  12.242 -11.077 -0.082 0.753  C2P    HMG 47 
HMG S1P    S1P  S 0  1 N N N 16.566 7.888  13.365 -12.728 -0.257 1.475  S1P    HMG 48 
HMG C1     C1   C 0  1 N N N 15.074 6.910  12.847 -13.331 1.325  1.224  C1     HMG 49 
HMG O2     O2   O 0  1 N N N 14.068 7.445  12.290 -12.637 2.160  0.682  O2     HMG 50 
HMG C2     C2   C 0  1 N N N 15.073 5.356  13.102 -14.725 1.680  1.675  C2     HMG 51 
HMG C3     C3   C 0  1 N N S 15.053 4.877  14.593 -15.071 3.092  1.197  C3     HMG 52 
HMG O7     O7   O 0  1 N N N 13.889 5.433  15.203 -14.168 4.030  1.785  O7     HMG 53 
HMG C4     C4   C 0  1 N N N 14.940 3.305  14.637 -14.953 3.157  -0.327 C4     HMG 54 
HMG C5     C5   C 0  1 N N N 15.090 2.603  16.020 -15.294 4.547  -0.799 C5     HMG 55 
HMG O3     O3   O 0  1 N N N 16.148 2.552  16.640 -15.618 5.446  0.047  O3     HMG 56 
HMG O4     O4   O -1 1 N N N 13.910 2.049  16.475 -15.259 4.825  -2.043 O4     HMG 57 
HMG C6     C6   C 0  1 N N N 16.319 5.384  15.369 -16.503 3.434  1.612  C6     HMG 58 
HMG "H5'1" 1H5* H 0  0 N N N 30.862 15.593 12.377 6.895   -0.653 -1.047 "H5'1" HMG 59 
HMG "H5'2" 2H5* H 0  0 N N N 32.375 15.247 13.063 5.799   0.496  -1.852 "H5'2" HMG 60 
HMG H4B    H4*A H 0  1 N N N 32.120 12.755 12.562 6.357   2.189  -0.067 H4B    HMG 61 
HMG H3B    H3*A H 0  1 N N N 32.154 14.996 10.554 8.064   1.214  -2.224 H3B    HMG 62 
HMG "H2'"  H2*  H 0  1 N N N 31.082 13.884 8.752  9.917   0.745  -0.851 "H2'"  HMG 63 
HMG H2B    H2*A H 0  1 N N N 31.043 11.637 8.492  11.071  2.681  -0.281 H2B    HMG 64 
HMG H1B    H1*A H 0  1 N N N 29.259 12.263 10.071 8.820   2.686  1.260  H1B    HMG 65 
HMG H2A1   1H2A H 0  0 N N N 27.742 14.555 5.722  13.015  4.018  3.177  H2A1   HMG 66 
HMG H8A1   1H8A H 0  0 N N N 28.765 15.291 12.139 9.238   -1.072 1.687  H8A1   HMG 67 
HMG H61A   H61A H 0  0 N N N 26.143 18.076 9.270  13.206  -1.103 4.444  H61A   HMG 68 
HMG H62A   H62A H 0  0 N N N 25.262 17.496 7.987  14.326  0.034  4.969  H62A   HMG 69 
HMG H121   1H12 H 0  0 N N N 25.980 14.942 15.613 0.234   -4.454 -1.030 H121   HMG 70 
HMG H122   2H12 H 0  0 N N N 26.457 15.304 14.030 -0.123  -2.963 -1.935 H122   HMG 71 
HMG H131   1H13 H 0  0 N N N 23.228 13.505 13.555 -1.234  -5.143 0.871  H131   HMG 72 
HMG H132   2H13 H 0  0 N N N 23.646 14.753 14.866 -0.987  -3.556 1.637  H132   HMG 73 
HMG H133   3H13 H 0  0 N N N 24.115 15.117 13.296 -2.637  -4.144 1.320  H133   HMG 74 
HMG H141   1H14 H 0  0 N N N 25.056 12.211 12.386 -3.100  -2.044 0.141  H141   HMG 75 
HMG H142   2H14 H 0  0 N N N 26.044 13.753 12.065 -1.433  -1.437 0.289  H142   HMG 76 
HMG H143   3H14 H 0  0 N N N 26.840 12.490 12.828 -2.185  -1.594 -1.317 H143   HMG 77 
HMG H101   1H10 H 0  0 N N N 26.126 11.774 15.301 -2.524  -3.732 -2.350 H101   HMG 78 
HMG H10    H10  H 0  1 N N N 24.614 12.126 17.134 -1.849  -5.984 -0.742 H10    HMG 79 
HMG H8     H8   H 0  1 N N N 22.615 12.233 15.462 -4.410  -2.511 -1.179 H8     HMG 80 
HMG H7P1   1H7P H 0  0 N N N 22.094 9.347  15.575 -5.933  -3.781 0.832  H7P1   HMG 81 
HMG H7P2   2H7P H 0  0 N N N 20.872 10.506 15.413 -6.573  -4.276 -0.753 H7P2   HMG 82 
HMG H6P1   1H6P H 0  0 N N N 21.427 10.746 12.851 -6.862  -1.895 -1.381 H6P1   HMG 83 
HMG H6P2   2H6P H 0  0 N N N 22.663 9.587  13.012 -6.222  -1.399 0.204  H6P2   HMG 84 
HMG H4     H4   H 0  1 N N N 19.078 9.949  13.277 -8.715  -0.420 -0.095 H4     HMG 85 
HMG H3P1   1H3P H 0  0 N N N 18.101 9.196  11.097 -10.237 -1.689 1.916  H3P1   HMG 86 
HMG H3P2   2H3P H 0  0 N N N 19.407 8.159  10.856 -10.877 -2.185 0.331  H3P2   HMG 87 
HMG H2P1   1H2P H 0  0 N N N 17.500 6.674  11.423 -11.167 0.196  -0.297 H2P1   HMG 88 
HMG H2P2   2H2P H 0  0 N N N 18.560 6.564  12.744 -10.527 0.692  1.289  H2P2   HMG 89 
HMG H21    1H2  H 0  1 N N N 14.222 4.890  12.551 -14.774 1.643  2.763  H21    HMG 90 
HMG H22    2H2  H 0  1 N N N 15.939 4.892  12.575 -15.435 0.969  1.254  H22    HMG 91 
HMG HX     HX   H 0  1 N N N 13.876 5.142  16.107 -13.279 3.779  1.499  HX     HMG 92 
HMG H41    1H4  H 0  1 N N N 13.976 2.993  14.170 -13.932 2.914  -0.623 H41    HMG 93 
HMG H42    2H4  H 0  1 N N N 15.672 2.864  13.921 -15.642 2.442  -0.776 H42    HMG 94 
HMG H61    1H6  H 0  1 N N N 16.304 5.043  16.430 -16.703 4.484  1.399  H61    HMG 95 
HMG H62    2H6  H 0  1 N N N 17.262 5.084  14.854 -17.202 2.811  1.053  H62    HMG 96 
HMG H63    3H6  H 0  1 N N N 16.428 6.491  15.295 -16.626 3.250  2.679  H63    HMG 97 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
HMG P2A O5A    DOUB N N 1  
HMG P2A O4A    SING N N 2  
HMG P2A O3A    SING N N 3  
HMG P2A O6A    SING N N 4  
HMG O3A P1A    SING N N 5  
HMG O6A CCP    SING N N 6  
HMG P1A O1A    DOUB N N 7  
HMG P1A O2A    SING N N 8  
HMG P1A O5B    SING N N 9  
HMG O5B C5B    SING N N 10 
HMG C5B C4B    SING N N 11 
HMG C5B "H5'1" SING N N 12 
HMG C5B "H5'2" SING N N 13 
HMG C4B O4B    SING N N 14 
HMG C4B C3B    SING N N 15 
HMG C4B H4B    SING N N 16 
HMG O4B C1B    SING N N 17 
HMG C3B O3B    SING N N 18 
HMG C3B C2B    SING N N 19 
HMG C3B H3B    SING N N 20 
HMG O3B P3B    SING N N 21 
HMG C2B O2B    SING N N 22 
HMG C2B C1B    SING N N 23 
HMG C2B "H2'"  SING N N 24 
HMG O2B H2B    SING N N 25 
HMG C1B N9A    SING N N 26 
HMG C1B H1B    SING N N 27 
HMG P3B O7A    DOUB N N 28 
HMG P3B O8A    SING N N 29 
HMG P3B O9A    SING N N 30 
HMG N9A C4A    SING Y N 31 
HMG N9A C8A    SING Y N 32 
HMG C4A N3A    SING Y N 33 
HMG C4A C5A    DOUB Y N 34 
HMG N3A C2A    DOUB Y N 35 
HMG C2A N1A    SING Y N 36 
HMG C2A H2A1   SING N N 37 
HMG N1A C6A    DOUB Y N 38 
HMG C6A C5A    SING Y N 39 
HMG C6A N6A    SING N N 40 
HMG C5A N7A    SING Y N 41 
HMG N7A C8A    DOUB Y N 42 
HMG C8A H8A1   SING N N 43 
HMG N6A H61A   SING N N 44 
HMG N6A H62A   SING N N 45 
HMG CBP CCP    SING N N 46 
HMG CBP CDP    SING N N 47 
HMG CBP CEP    SING N N 48 
HMG CBP CAP    SING N N 49 
HMG CCP H121   SING N N 50 
HMG CCP H122   SING N N 51 
HMG CDP H131   SING N N 52 
HMG CDP H132   SING N N 53 
HMG CDP H133   SING N N 54 
HMG CEP H141   SING N N 55 
HMG CEP H142   SING N N 56 
HMG CEP H143   SING N N 57 
HMG CAP OAP    SING N N 58 
HMG CAP C9P    SING N N 59 
HMG CAP H101   SING N N 60 
HMG OAP H10    SING N N 61 
HMG C9P O9P    DOUB N N 62 
HMG C9P N8P    SING N N 63 
HMG N8P C7P    SING N N 64 
HMG N8P H8     SING N N 65 
HMG C7P C6P    SING N N 66 
HMG C7P H7P1   SING N N 67 
HMG C7P H7P2   SING N N 68 
HMG C6P C5P    SING N N 69 
HMG C6P H6P1   SING N N 70 
HMG C6P H6P2   SING N N 71 
HMG C5P O5P    DOUB N N 72 
HMG C5P N4P    SING N N 73 
HMG N4P C3P    SING N N 74 
HMG N4P H4     SING N N 75 
HMG C3P C2P    SING N N 76 
HMG C3P H3P1   SING N N 77 
HMG C3P H3P2   SING N N 78 
HMG C2P S1P    SING N N 79 
HMG C2P H2P1   SING N N 80 
HMG C2P H2P2   SING N N 81 
HMG S1P C1     SING N N 82 
HMG C1  O2     DOUB N N 83 
HMG C1  C2     SING N N 84 
HMG C2  C3     SING N N 85 
HMG C2  H21    SING N N 86 
HMG C2  H22    SING N N 87 
HMG C3  O7     SING N N 88 
HMG C3  C4     SING N N 89 
HMG C3  C6     SING N N 90 
HMG O7  HX     SING N N 91 
HMG C4  C5     SING N N 92 
HMG C4  H41    SING N N 93 
HMG C4  H42    SING N N 94 
HMG C5  O3     DOUB N N 95 
HMG C5  O4     SING N N 96 
HMG C6  H61    SING N N 97 
HMG C6  H62    SING N N 98 
HMG C6  H63    SING N N 99 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
HMG SMILES           ACDLabs              10.04 [O-]C(=O)CC(O)(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP([O-])([O-])=O 
HMG InChI            InChI                1.02b 
;InChI=1/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14-,19-,20-,21+,25-,27+/m1/s1/fC27H39N7O20P3S/h29-30H,28H2/q-5
;
HMG InChIKey         InChI                1.02b CABVTRNMFUVUDM-YELISNCVDN 
HMG SMILES_CANONICAL CACTVS               3.341 C[C@](O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P]([O-])([O-])=O)n2cnc3c(N)ncnc23 
HMG SMILES           CACTVS               3.341 C[C](O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P]([O-])([O-])=O)n2cnc3c(N)ncnc23 
HMG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(CC(=O)[O-])O)O 
HMG SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)[O-])O)O 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
HMG "SYSTEMATIC NAME" ACDLabs              10.04 
;(9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydrofuran-2-yl]-9,21-dihydroxy-8,8,21-trimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oate 3,5-dioxide (non-preferred name)
;
HMG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
(3S)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxo-pentanoate 
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