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Showing structure for T3D0940: Carbaril
6129 -OEChem-09292112183D 26 27 0 0 0 0 0 0 0999 V2000 -1.4845 -0.2708 -0.9191 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1104 -0.0871 1.3126 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 0.4872 -0.3886 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 0.1554 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 -0.3649 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -0.7265 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 -1.7516 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 1.5421 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 0.5168 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -2.1016 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -2.6131 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 2.4034 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 1.8917 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3791 0.0370 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6989 0.8820 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 -2.1735 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 1.9773 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 0.1390 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 -2.7801 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 -3.6836 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6059 3.4738 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 2.5628 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6807 0.5459 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5555 0.2588 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9304 1.9273 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4733 0.7660 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6129 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 12 11 15 13 10 14 16 7 17 5 8 18 4 3 20 19 2 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.78 15 0.3 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.37 3 -0.73 6 0.08 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 donor 6 4 5 6 7 10 11 rings 6 4 5 8 9 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000017F100000001 > <PUBCHEM_MMFF94_ENERGY> 42.9366 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.324 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 228 18341618083588273489 10967382 1 18410289194676356868 10980938 120 18409726253149313845 11471102 20 18409725132220897957 11471102 22 18261398823110845899 11640471 11 17846505815936741729 12346645 6 18411980239122406294 12403259 327 16732975474851920033 12491281 212 18047187742041002504 13140716 1 18265041600240185354 14251717 144 18411129226002677151 14790565 3 18408895044504400276 15442244 35 18052258388857246321 15501101 241 18187365376729117127 15775835 57 18202001066306517633 15906896 17 17912360141179924502 16945 1 18409438203036602478 18186145 218 18342454846233381221 19049666 15 17679293084032745917 20157964 124 18339074888278226229 20510252 161 17404582667875497640 20559304 39 18340771429406578097 20645477 70 18338792317673184159 20871998 22 17981324487102661734 21041028 32 18049998896783351642 21524375 3 18199749309379007173 21639500 275 18338781373779892477 22854114 111 18411700980665441813 2334 1 17904758126759920100 23557571 272 13829835904207028657 23558518 356 17974567206613545302 25 1 18409728491069913700 2748010 2 18265052621020992558 276578 36 18342179989716805920 293599 30 18336833108238348044 305870 269 18410574032496422132 3060560 45 18201722795296484062 474 4 18411701006409008401 63268167 104 18342173371198550608 6333272 397 18339080505414635867 7364860 26 18342178817169765142 77492 1 17774990276852027879 81228 2 17255960594395844994 8272917 22 18340493266255646189 84936 182 18131063870243491297 > <PUBCHEM_SHAPE_MULTIPOLES> 291.97 5.87 2.57 0.82 7.46 0.57 0.07 -2.88 1.16 -2.05 -0.08 0.25 0.01 -0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 631.28 > <PUBCHEM_SHAPE_VOLUME> 159.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0940: Carbaril