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 CHEM021194: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine
5378015 -OEChem-10091916013D 44 46 0 1 0 0 0 0 0999 V2000 -1.8109 1.7205 0.0538 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0034 0.1511 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3791 0.8055 1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 1.4055 1.4790 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8005 1.0910 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.2325 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5339 -1.2923 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 2.6301 2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8989 2.4987 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5516 1.2461 -1.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 -0.8584 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 -1.9702 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1573 1.3964 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 -1.9047 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 2.1412 -2.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 -0.7853 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 -3.2682 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 1.4694 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 -3.2028 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 0.3785 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 -3.8845 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 1.6318 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 0.1432 2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5578 0.6626 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 3.4429 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 3.0163 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 2.3789 3.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4012 1.9732 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 3.4928 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6872 2.6578 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2612 0.6993 -2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 -1.7707 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 -1.5232 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 2.2768 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5276 -1.4289 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 2.2015 -3.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 3.1715 -2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 1.7343 -3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3102 -1.6320 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5219 -3.8008 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 2.3781 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 -3.6835 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4068 0.4365 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 -4.8954 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 18 2 0 0 0 0 13 34 1 0 0 0 0 14 19 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5378015 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 1 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.84 10 -0.29 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.43 20 -0.15 21 -0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 0.37 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.04 6 -0.14 7 -0.14 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 15 hydrophobe 5 1 2 3 4 5 rings 6 6 11 13 16 18 20 rings 6 7 12 14 17 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00520FDF00000002 > <PUBCHEM_MMFF94_ENERGY> 80.1312 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18267869569400047294 10871710 139 17681014077449742548 11101153 10 17608932329165049452 11578080 2 17839165656550947849 11582403 64 16084991310767279565 12173636 292 18201441337705305608 12423570 1 9353571681273553903 12553582 1 17766844197166115954 12592029 89 17756126913331236449 12643181 29 18126581029411926582 12788726 201 18201143442820598423 13004483 165 18195522825263104674 13132413 78 17548992499197579697 13134695 92 17550104101295937839 133893 2 17403723459435856515 13681431 1 17179109116533143415 14787075 74 18202556281419484245 14817 1 10860412303780706789 14863182 85 17908187293400623651 14955137 171 17118079611559335770 15309172 13 18265901241854617416 15490181 8 18127986208279268090 15906896 17 17989211438336799502 16945 1 18337669840285440625 17980427 26 17552091601316654580 1813 80 17831598826255619718 18915476 22 17542774322967008805 20600515 1 18051705639108528246 20602899 9 18266154185120682460 21524375 3 18189325780181159456 21756936 100 17917441891219695488 22112679 90 17333974169806764923 22149856 69 17331742982628474529 22907989 373 18270693089632641644 23419403 2 17479429675510593549 238 59 17539380177441846604 298252 57 17464217622876163772 4340502 62 18196940964057420737 474 4 17911242710848070320 81228 2 18116697702743255138 8272917 22 17764873494213744433 9981440 41 16984011572133355690 > <PUBCHEM_SHAPE_MULTIPOLES> 427.19 4.76 4.28 2.03 7.09 2.83 0.59 -0.7 -0.65 -4.66 0.41 -1.47 -1.61 -0.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 918.938 > <PUBCHEM_SHAPE_VOLUME> 235.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM021194: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine
