Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM021199: 6-Monoacetylmorphine
520352 -OEChem-03252321253D 45 49 0 1 0 0 0 0 0999 V2000 -1.2851 1.1643 0.8789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0841 -1.1088 -0.8152 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 4.0178 0.6261 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0992 0.4171 0.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 -1.9148 0.6584 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2966 -0.6017 0.4141 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7808 -1.6163 -0.6242 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3388 -1.5180 -0.6493 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2021 -0.2393 0.4189 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8290 -1.0321 1.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 0.7562 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 -0.0913 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 -1.1899 1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 1.0464 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 -0.3181 -0.9657 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1183 -1.4459 -1.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1087 1.7188 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 -0.8822 -2.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 -3.3615 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 2.3955 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 3.0560 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 3.3914 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9398 -0.7248 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6719 -1.9187 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 -2.6277 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 -2.2041 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 -0.8502 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 -1.9879 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5462 -0.3115 2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 -0.0326 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8935 0.0419 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -0.1953 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 -1.6602 2.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2238 0.6825 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6133 -1.8535 -2.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 -0.8283 -3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 -3.7443 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 -3.6317 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 -3.8938 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 2.6900 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 4.4368 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5033 3.5854 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 -2.6389 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2670 -2.3739 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3445 -1.6031 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 42 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 520352 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 12 16 34 20 29 15 27 32 13 31 36 2 23 11 30 4 19 10 25 5 6 3 17 14 37 8 26 39 7 24 38 9 35 40 33 21 28 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.36 11 -0.14 12 0.14 13 0.27 14 -0.14 15 0.42 16 -0.29 17 0.08 18 -0.29 19 0.27 2 -0.43 20 -0.15 21 0.08 22 -0.15 23 0.66 24 0.06 3 -0.53 35 0.15 36 0.15 4 -0.57 40 0.15 41 0.15 42 0.45 5 -0.81 6 0.14 7 0.14 8 0.27 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 3 donor 1 4 acceptor 1 5 cation 5 1 6 9 11 17 rings 6 11 14 17 20 21 22 rings 6 5 6 7 8 10 13 rings 6 6 7 8 11 12 14 rings 6 6 7 9 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 0007F0A000000001 > <PUBCHEM_MMFF94_ENERGY> 81.5435 > <PUBCHEM_FEATURE_SELFOVERLAP> 47.85 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17679591313350071516 10863032 1 18114179675086779949 10948715 1 17906459083674250556 1100329 8 18194118740867597978 11578080 2 17531513344118840253 12553582 1 18413386518969128039 12592029 89 18124042483609117041 12644460 14 18269006443412334187 13009979 54 17846234227874617179 13134695 92 18339345423239744797 13140716 1 18269272370132835625 13583140 156 18262232343879052015 14787075 74 18040437694213723794 14955137 171 18266730454300438770 15042514 8 17617098010205772314 1601671 61 17988096503887885817 16945 1 18336283300594188704 17093844 170 17407122063174229321 1813 80 18271522001230895878 19765921 60 17908983558118952184 20905425 154 18411427184737316004 21041028 32 18338229371360465724 21524375 3 17760076719786114861 22112679 90 18267590100188602472 229495 10 18115008801322571270 23419403 2 17098858817081584296 25 1 18049163568256648076 2748010 2 16901327966353144037 298252 57 17555751136801435724 3286 77 17894622660697193175 34934 24 18342458183391594244 394222 165 18197503037035238272 404807 14 16049905942756052540 4340502 62 17898572231303001091 484985 159 16669911589619050578 5845 1 12651997098901904104 6442390 28 17468484062952008331 6786 2 17393621593355545068 81228 2 17545281256516996320 9981440 41 16043922807761434472 9999458 23 18049167962403460677 > <PUBCHEM_SHAPE_MULTIPOLES> 465.45 5.52 3.85 1.58 7.43 2.92 0.28 -3.1 -0.79 -2.72 -0.85 -0.2 -0.79 -0.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 1045.664 > <PUBCHEM_SHAPE_VOLUME> 242.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM021199: 6-Monoacetylmorphine
