data_HMB
# 
_chem_comp.id                                    HMB 
_chem_comp.name                                  4-HYDROXY-4-METHOXYBUTANAL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H10 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_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                        118.131 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HMB 
_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        1PPG 
_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 
HMB CA  CA  C 0 1 N N N -4.246 45.631 -2.402 -0.139 0.567  -1.425 CA  HMB 1  
HMB CB  CB  C 0 1 N N N -4.296 46.050 -0.883 0.617  -0.126 -0.291 CB  HMB 2  
HMB CG  CG  C 0 1 N N S -3.120 45.592 0.039  0.017  0.289  1.052  CG  HMB 3  
HMB CE  CE  C 0 1 N N N -1.332 44.126 0.655  0.121  0.068  3.333  CE  HMB 4  
HMB C   C   C 0 1 N N N -5.225 44.478 -2.639 0.451  0.157  -2.749 C   HMB 5  
HMB OD1 OD1 O 0 1 N N N -2.947 46.142 1.136  -1.359 -0.089 1.097  OD1 HMB 6  
HMB OD2 OD2 O 0 1 N N N -2.369 44.625 -0.212 0.725  -0.358 2.111  OD2 HMB 7  
HMB O   O   O 0 1 N N N -5.496 44.072 -3.932 -0.235 -0.401 -3.570 O   HMB 8  
HMB HA1 1HA H 0 1 N N N -3.212 45.384 -2.739 -1.189 0.278  -1.391 HA1 HMB 9  
HMB HA2 2HA H 0 1 N N N -4.433 46.492 -3.085 -0.056 1.648  -1.309 HA2 HMB 10 
HMB HB1 1HB H 0 1 N N N -5.262 45.711 -0.441 1.668  0.162  -0.326 HB1 HMB 11 
HMB HB2 2HB H 0 1 N N N -4.408 47.157 -0.812 0.534  -1.207 -0.407 HB2 HMB 12 
HMB HG  HG  H 0 1 N N N -2.989 45.995 -0.993 0.101  1.370  1.168  HG  HMB 13 
HMB HE1 1HE H 0 1 N N N -1.815 43.908 1.636  0.630  -0.403 4.174  HE1 HMB 14 
HMB HE2 2HE H 0 1 N N N -0.662 43.263 0.431  0.203  1.151  3.420  HE2 HMB 15 
HMB HE3 3HE H 0 1 N N N -0.669 44.991 0.889  -0.930 -0.218 3.339  HE3 HMB 16 
HMB H1  H1  H 0 1 N N N -5.755 43.919 -1.849 1.489  0.364  -2.964 H1  HMB 17 
HMB HD1 HD1 H 0 1 N N N -2.232 45.864 1.696  -1.388 -1.050 0.991  HD1 HMB 18 
# 
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 
HMB CA  CB  SING N N 1  
HMB CA  C   SING N N 2  
HMB CA  HA1 SING N N 3  
HMB CA  HA2 SING N N 4  
HMB CB  CG  SING N N 5  
HMB CB  HB1 SING N N 6  
HMB CB  HB2 SING N N 7  
HMB CG  OD1 SING N N 8  
HMB CG  OD2 SING N N 9  
HMB CG  HG  SING N N 10 
HMB CE  OD2 SING N N 11 
HMB CE  HE1 SING N N 12 
HMB CE  HE2 SING N N 13 
HMB CE  HE3 SING N N 14 
HMB C   O   DOUB N N 15 
HMB C   H1  SING N N 16 
HMB OD1 HD1 SING N N 17 
# 
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 
HMB SMILES           ACDLabs              10.04 O=CCCC(O)OC                                                  
HMB InChI            InChI                1.02b InChI=1/C5H10O3/c1-8-5(7)3-2-4-6/h4-5,7H,2-3H2,1H3/t5-/m0/s1 
HMB InChIKey         InChI                1.02b AIVGYHJNFHJJSP-YFKPBYRVBS                                    
HMB SMILES_CANONICAL CACTVS               3.341 CO[C@H](O)CCC=O                                              
HMB SMILES           CACTVS               3.341 CO[CH](O)CCC=O                                               
HMB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COC(CCC=O)O                                                  
HMB SMILES           "OpenEye OEToolkits" 1.5.0 COC(CCC=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 
HMB "SYSTEMATIC NAME" ACDLabs              10.04 (4S)-4-hydroxy-4-methoxybutanal 
HMB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-hydroxy-4-methoxy-butanal     
# 
