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 CHEM043135: (1R,4R,5S)-6,6-dimethyl-4-(tribromomethyl)-3-oxabicyclo[3.1.0]hexan-2-one
12525226 -OEChem-10101914553D 22 23 0 1 0 0 0 0 0999 V2000 -2.4169 2.2543 0.1850 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 -0.5192 -1.2089 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 -0.5305 1.7705 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 -1.2231 -0.6344 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 -2.6286 0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 0.8058 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 0.8190 0.2974 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3100 -0.2931 0.7544 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6188 0.1914 -0.5672 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7850 -1.5207 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 1.7912 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 0.5131 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0165 0.3405 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 1.5529 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 -0.3395 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5673 0.5972 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 1.4232 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 2.7465 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 1.9914 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 1.4244 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 0.1640 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 -0.2470 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12525226 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.23 10 0.72 11 0.09 12 0.09 13 0.69 14 0.1 15 0.1 2 -0.23 3 -0.23 4 -0.43 5 -0.57 6 -0.19 7 -0.19 8 -0.1 9 0.38 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 5 acceptor 3 6 11 12 hydrophobe 4 1 2 3 13 hydrophobe 6 4 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00BF1EAA00000001 > <PUBCHEM_MMFF94_ENERGY> 35.0184 > <PUBCHEM_FEATURE_SELFOVERLAP> 36.452 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 9718434169849063975 12932764 1 18272940384189104737 13380535 21 18045245785215189129 14648413 74 18192716643976573241 15490181 7 18341620342667159662 15775835 57 18202284714615807953 15852999 172 17604133905073812571 16945 1 18336836388949244609 18186145 218 17917727815529076348 18511873 20 17689433789581449721 20082192 1 17489032535358123549 20511035 2 18193561064616824093 21040471 1 18336266863733221924 21130352 189 17688307893669023785 21501502 16 18266176137120583549 21524375 3 18058721558765706264 23402539 116 17984402299258085340 23552423 10 18266170643757204759 2748010 2 17834676380628511425 305870 269 18410288095344259104 3248919 1 17894351072840549985 5084963 1 17775005725569926801 68250623 7 18267858389895159191 7364860 26 18270112397137411678 74978 22 17986109613214390069 8030462 33 18409450263120250837 81228 2 17475526443723674106 > <PUBCHEM_SHAPE_MULTIPOLES> 273.62 4.47 2.17 1.38 1.03 0.13 0.1 -1.39 -0.68 -0.23 0.29 0.55 0.18 -0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 530.168 > <PUBCHEM_SHAPE_VOLUME> 173.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM043135: (1R,4R,5S)-6,6-dimethyl-4-(tribromomethyl)-3-oxabicyclo[3.1.0]hexan-2-one