data_C10
# 
_chem_comp.id                                    C10 
_chem_comp.name                                  "HEXAETHYLENE GLYCOL MONODECYL ETHER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H46 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-12 
_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                        422.596 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C10 
_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        2BHI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
C10 C1   C1   C 0 1 N N N 51.100 -7.619 17.611 -2.932 -0.669 14.073  C1   C10 1  
C10 C2   C2   C 0 1 N N N 50.760 -8.233 18.971 -2.429 0.298  13.000  C2   C10 2  
C10 C3   C3   C 0 1 N N N 50.549 -7.131 20.011 -1.858 -0.495 11.823  C3   C10 3  
C10 C4   C4   C 0 1 N N N 50.324 -7.709 21.410 -1.355 0.472  10.751  C4   C10 4  
C10 C5   C5   C 0 1 N N N 50.126 -6.585 22.429 -0.785 -0.321 9.574   C5   C10 5  
C10 C6   C6   C 0 1 N N N 48.735 -5.956 22.324 -0.281 0.647  8.502   C6   C10 6  
C10 C7   C7   C 0 1 N N N 48.769 -4.482 22.735 0.288  -0.147 7.325   C7   C10 7  
C10 C8   C8   C 0 1 N N N 49.461 -3.656 21.650 0.792  0.821  6.253   C8   C10 8  
C10 C9   C9   C 0 1 N N N 49.735 -2.224 22.114 1.362  0.027  5.076   C9   C10 9  
C10 C10  C10  C 0 1 N N N 50.304 -1.395 20.960 1.866  0.995  4.003   C10  C10 10 
C10 O11  O11  O 0 1 N N N 51.535 -1.925 20.443 2.398  0.253  2.904   O11  C10 11 
C10 C12  C12  C 0 1 N N N 52.636 -1.600 21.305 2.849  1.208  1.942   C12  C10 12 
C10 C13  C13  C 0 1 N N N 53.938 -1.805 20.547 3.435  0.476  0.732   C13  C10 13 
C10 O14  O14  O 0 1 N N N 54.067 -0.819 19.511 2.430  -0.353 0.146   O14  C10 14 
C10 C15  C15  C 0 1 N N N 54.690 0.367  20.029 3.035  -1.006 -0.971  C15  C10 15 
C10 C16  C16  C 0 1 N N N 53.846 1.582  19.679 2.007  -1.915 -1.648  C16  C10 16 
C10 O17  O17  O 0 1 N N N 52.577 1.490  20.345 0.900  -1.131 -2.096  O17  C10 17 
C10 C18  C18  C 0 1 N N N 51.622 2.341  19.694 -0.019 -2.032 -2.716  C18  C10 18 
C10 C19  C19  C 0 1 N N N 50.770 1.534  18.726 -1.235 -1.252 -3.221  C19  C10 19 
C10 O20  O20  O 0 1 N N N 49.930 2.444  18.002 -0.811 -0.274 -4.173  O20  C10 20 
C10 C21  C21  C 0 1 N N N 48.942 1.762  17.214 -1.985 0.417  -4.606  C21  C10 21 
C10 C22  C22  C 0 1 N N N 49.421 1.585  15.781 -1.599 1.484  -5.632  C22  C10 22 
C10 O23  O23  O 0 1 N N N 50.127 0.346  15.615 -0.973 0.860  -6.755  O23  C10 23 
C10 C24  C24  C 0 1 N N N 49.239 -0.641 15.068 -0.638 1.903  -7.673  C24  C10 24 
C10 C25  C25  C 0 1 N N N 49.114 -0.476 13.560 0.039  1.300  -8.905  C25  C10 25 
C10 O26  O26  O 0 1 N N N 48.082 -1.338 13.056 -0.852 0.378  -9.536  O26  C10 26 
C10 C27  C27  C 0 1 N N N 46.880 -0.574 12.874 -0.165 -0.147 -10.673 C27  C10 27 
C10 C28  C28  C 0 1 N N N 45.643 -1.471 12.959 -1.069 -1.147 -11.397 C28  C10 28 
C10 O29  O29  O 0 1 N N N 45.704 -2.476 11.945 -2.262 -0.487 -11.825 O29  C10 29 
C10 H1C1 1H1C H 0 0 N N N 51.254 -8.422 16.853 -3.339 -0.103 14.911  H1C1 C10 30 
C10 H1C2 2H1C H 0 0 N N N 51.975 -6.931 17.672 -3.711 -1.305 13.652  H1C2 C10 31 
C10 H1C3 3H1C H 0 0 N N N 50.332 -6.880 17.284 -2.105 -1.289 14.419  H1C3 C10 32 
C10 H2C1 1H2C H 0 0 N N N 51.528 -8.972 19.298 -3.256 0.918  12.654  H2C1 C10 33 
C10 H2C2 2H2C H 0 0 N N N 49.885 -8.921 18.910 -1.650 0.934  13.421  H2C2 C10 34 
C10 H3C1 1H3C H 0 0 N N N 49.720 -6.446 19.716 -1.032 -1.115 12.170  H3C1 C10 35 
C10 H3C2 2H3C H 0 0 N N N 51.390 -6.399 20.004 -2.637 -1.131 11.402  H3C2 C10 36 
C10 H4C1 1H4C H 0 0 N N N 51.146 -8.400 21.710 -2.182 1.092  10.404  H4C1 C10 37 
C10 H4C2 2H4C H 0 0 N N N 49.480 -8.437 21.427 -0.576 1.108  11.172  H4C2 C10 38 
C10 H5C1 1H5C H 0 0 N N N 50.927 -5.814 22.342 0.041  -0.941 9.921   H5C1 C10 39 
C10 H5C2 2H5C H 0 0 N N N 50.334 -6.938 23.466 -1.563 -0.956 9.153   H5C2 C10 40 
C10 H6C1 1H6C H 0 0 N N N 47.979 -6.529 22.909 -1.108 1.266  8.155   H6C1 C10 41 
C10 H6C2 2H6C H 0 0 N N N 48.298 -6.090 21.307 0.497  1.282  8.923   H6C2 C10 42 
C10 H7C1 1H7C H 0 0 N N N 49.239 -4.337 23.736 1.115  -0.766 7.672   H7C1 C10 43 
C10 H7C2 2H7C H 0 0 N N N 47.753 -4.091 22.975 -0.490 -0.782 6.904   H7C2 C10 44 
C10 H8C1 1H8C H 0 0 N N N 48.882 -3.670 20.698 -0.034 1.441  5.906   H8C1 C10 45 
C10 H8C2 2H8C H 0 0 N N N 50.394 -4.153 21.294 1.571  1.456  6.674   H8C2 C10 46 
C10 H9C1 1H9C H 0 0 N N N 50.395 -2.196 23.012 2.189  -0.592 5.423   H9C1 C10 47 
C10 H9C2 2H9C H 0 0 N N N 48.830 -1.750 22.561 0.583  -0.608 4.655   H9C2 C10 48 
C10 H101 1H10 H 0 0 N N N 50.424 -0.327 21.258 1.039  1.615  3.657   H101 C10 49 
C10 H102 2H10 H 0 0 N N N 49.550 -1.273 20.147 2.645  1.631  4.425   H102 C10 50 
C10 H121 1H12 H 0 0 N N N 52.608 -2.171 22.262 2.010  1.825  1.621   H121 C10 51 
C10 H122 2H12 H 0 0 N N N 52.551 -0.574 21.733 3.616  1.841  2.389   H122 C10 52 
C10 H131 1H13 H 0 0 N N N 54.030 -2.842 20.149 3.779  1.204  -0.001  H131 C10 53 
C10 H132 2H13 H 0 0 N N N 54.821 -1.812 21.228 4.274  -0.140 1.053   H132 C10 54 
C10 H151 1H15 H 0 0 N N N 55.744 0.474  19.682 3.384  -0.259 -1.684  H151 C10 55 
C10 H152 2H15 H 0 0 N N N 54.888 0.294  21.124 3.879  -1.604 -0.629  H152 C10 56 
C10 H161 1H16 H 0 0 N N N 53.736 1.716  18.578 2.468  -2.414 -2.500  H161 C10 57 
C10 H162 2H16 H 0 0 N N N 54.372 2.539  19.903 1.658  -2.663 -0.935  H162 C10 58 
C10 H181 1H18 H 0 0 N N N 52.111 3.209  19.194 0.467  -2.529 -3.555  H181 C10 59 
C10 H182 2H18 H 0 0 N N N 50.999 2.904  20.427 -0.342 -2.778 -1.990  H182 C10 60 
C10 H191 1H19 H 0 0 N N N 50.192 0.726  19.233 -1.936 -1.939 -3.694  H191 C10 61 
C10 H192 2H19 H 0 0 N N N 51.380 0.885  18.055 -1.722 -0.755 -2.383  H192 C10 62 
C10 H211 1H21 H 0 0 N N N 47.953 2.275  17.258 -2.677 -0.291 -5.061  H211 C10 63 
C10 H212 2H21 H 0 0 N N N 48.647 0.790  17.673 -2.462 0.892  -3.749  H212 C10 64 
C10 H221 1H22 H 0 0 N N N 50.034 2.453  15.445 -2.494 2.011  -5.962  H221 C10 65 
C10 H222 2H22 H 0 0 N N N 48.580 1.677  15.054 -0.907 2.192  -5.177  H222 C10 66 
C10 H241 1H24 H 0 0 N N N 48.243 -0.624 15.569 -1.545 2.425  -7.976  H241 C10 67 
C10 H242 2H24 H 0 0 N N N 49.549 -1.675 15.346 0.041  2.606  -7.192  H242 C10 68 
C10 H251 1H25 H 0 0 N N N 50.086 -0.640 13.040 0.294  2.095  -9.605  H251 C10 69 
C10 H252 2H25 H 0 0 N N N 48.950 0.587  13.268 0.946  0.778  -8.601  H252 C10 70 
C10 H271 1H27 H 0 0 N N N 46.902 0.007  11.923 0.092  0.666  -11.350 H271 C10 71 
C10 H272 2H27 H 0 0 N N N 46.821 0.277  13.592 0.744  -0.651 -10.347 H272 C10 72 
C10 H281 1H28 H 0 0 N N N 44.696 -0.885 12.912 -0.545 -1.548 -12.265 H281 C10 73 
C10 H282 2H28 H 0 0 N N N 45.511 -1.909 13.976 -1.327 -1.961 -10.720 H282 C10 74 
C10 H29  H29  H 0 1 N N N 44.936 -3.033 11.998 -2.802 -1.150 -12.275 H29  C10 75 
# 
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 
C10 C1  C2   SING N N 1  
C10 C1  H1C1 SING N N 2  
C10 C1  H1C2 SING N N 3  
C10 C1  H1C3 SING N N 4  
C10 C2  C3   SING N N 5  
C10 C2  H2C1 SING N N 6  
C10 C2  H2C2 SING N N 7  
C10 C3  C4   SING N N 8  
C10 C3  H3C1 SING N N 9  
C10 C3  H3C2 SING N N 10 
C10 C4  C5   SING N N 11 
C10 C4  H4C1 SING N N 12 
C10 C4  H4C2 SING N N 13 
C10 C5  C6   SING N N 14 
C10 C5  H5C1 SING N N 15 
C10 C5  H5C2 SING N N 16 
C10 C6  C7   SING N N 17 
C10 C6  H6C1 SING N N 18 
C10 C6  H6C2 SING N N 19 
C10 C7  C8   SING N N 20 
C10 C7  H7C1 SING N N 21 
C10 C7  H7C2 SING N N 22 
C10 C8  C9   SING N N 23 
C10 C8  H8C1 SING N N 24 
C10 C8  H8C2 SING N N 25 
C10 C9  C10  SING N N 26 
C10 C9  H9C1 SING N N 27 
C10 C9  H9C2 SING N N 28 
C10 C10 O11  SING N N 29 
C10 C10 H101 SING N N 30 
C10 C10 H102 SING N N 31 
C10 O11 C12  SING N N 32 
C10 C12 C13  SING N N 33 
C10 C12 H121 SING N N 34 
C10 C12 H122 SING N N 35 
C10 C13 O14  SING N N 36 
C10 C13 H131 SING N N 37 
C10 C13 H132 SING N N 38 
C10 O14 C15  SING N N 39 
C10 C15 C16  SING N N 40 
C10 C15 H151 SING N N 41 
C10 C15 H152 SING N N 42 
C10 C16 O17  SING N N 43 
C10 C16 H161 SING N N 44 
C10 C16 H162 SING N N 45 
C10 O17 C18  SING N N 46 
C10 C18 C19  SING N N 47 
C10 C18 H181 SING N N 48 
C10 C18 H182 SING N N 49 
C10 C19 O20  SING N N 50 
C10 C19 H191 SING N N 51 
C10 C19 H192 SING N N 52 
C10 O20 C21  SING N N 53 
C10 C21 C22  SING N N 54 
C10 C21 H211 SING N N 55 
C10 C21 H212 SING N N 56 
C10 C22 O23  SING N N 57 
C10 C22 H221 SING N N 58 
C10 C22 H222 SING N N 59 
C10 O23 C24  SING N N 60 
C10 C24 C25  SING N N 61 
C10 C24 H241 SING N N 62 
C10 C24 H242 SING N N 63 
C10 C25 O26  SING N N 64 
C10 C25 H251 SING N N 65 
C10 C25 H252 SING N N 66 
C10 O26 C27  SING N N 67 
C10 C27 C28  SING N N 68 
C10 C27 H271 SING N N 69 
C10 C27 H272 SING N N 70 
C10 C28 O29  SING N N 71 
C10 C28 H281 SING N N 72 
C10 C28 H282 SING N N 73 
C10 O29 H29  SING N N 74 
# 
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 
C10 SMILES           ACDLabs              10.04 O(CCOCCCCCCCCCC)CCOCCOCCOCCOCCO                                                                                 
C10 InChI            InChI                1.02b InChI=1/C22H46O7/c1-2-3-4-5-6-7-8-9-11-24-13-15-26-17-19-28-21-22-29-20-18-27-16-14-25-12-10-23/h23H,2-22H2,1H3 
C10 InChIKey         InChI                1.02b GLGQRQQFWLTGES-UHFFFAOYAM                                                                                       
C10 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCOCCOCCOCCOCCOCCOCCO                                                                                   
C10 SMILES           CACTVS               3.341 CCCCCCCCCCOCCOCCOCCOCCOCCOCCO                                                                                   
C10 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCOCCOCCOCCOCCOCCOCCO                                                                                   
C10 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCOCCOCCOCCOCCOCCOCCO                                                                                   
# 
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 
C10 "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12,15,18-hexaoxaoctacosan-1-ol                              
C10 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol 
# 
