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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D3887: Milbemectin (mixture)
9959038 -OEChem-10191916293D 85 89 0 1 0 0 0 0 0999 V2000 -3.3002 1.9113 -0.5546 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3012 0.5385 1.4187 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 1.1164 0.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -0.5184 1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 0.3639 -1.9422 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1107 1.1595 0.2331 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 2.3894 -1.1056 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 1.8202 0.8428 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4754 2.1070 1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7743 2.8915 1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 0.9763 0.4108 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5472 2.7908 -0.1719 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5732 0.2202 -0.5554 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6875 1.7155 -0.8616 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2716 2.7798 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 -0.5619 0.8450 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0855 -0.3443 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0651 0.0264 -0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0211 1.4093 0.2772 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8903 1.3095 -0.4875 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0813 -1.0953 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 1.7529 -2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 -1.8525 1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 1.7381 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 2.6354 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0427 2.6122 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1874 2.5990 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0187 -1.4622 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 -1.8213 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9658 0.6608 -3.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 -3.0691 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9992 3.8623 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 -3.8799 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 -3.0548 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5977 -5.0456 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 -4.9723 0.0592 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5763 -3.7585 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6807 -3.7091 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 -6.2409 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 2.2149 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2006 3.0499 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4447 3.8911 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 2.8010 2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 0.9319 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2461 3.7768 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9904 0.7196 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6602 1.8565 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7931 3.6127 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8263 -0.6249 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 -0.3521 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5150 -1.1534 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 -0.7340 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 1.1545 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1501 1.3986 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4543 2.7221 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8376 1.6215 -2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1346 -1.9875 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -1.7402 2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 3.5849 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6256 3.3330 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2903 2.7781 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3763 1.6065 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5558 -1.3502 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 -2.4705 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6975 -0.3992 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -1.4322 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 0.7909 -2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2658 -0.3288 -2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0994 0.6776 -4.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 -3.2693 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 4.7539 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4381 3.9792 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8085 3.8354 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5473 0.3538 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 -3.3806 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 -5.9520 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 -5.1896 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 -4.9397 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2038 -3.4349 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3282 -2.8685 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2977 -4.6138 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3271 -3.5374 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -6.3401 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 -6.2343 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 -7.1329 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 18 1 0 0 0 0 4 28 1 0 0 0 0 5 13 1 0 0 0 0 5 65 1 0 0 0 0 6 20 1 0 0 0 0 6 74 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 15 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 17 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 12 45 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 52 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 53 1 0 0 0 0 20 27 1 0 0 0 0 20 54 1 0 0 0 0 21 28 1 0 0 0 0 21 29 2 0 0 0 0 22 30 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 31 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 25 27 2 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 34 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 33 2 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 35 1 0 0 0 0 33 38 1 0 0 0 0 34 37 2 0 0 0 0 34 75 1 0 0 0 0 35 36 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9959038 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.56 11 0.28 13 0.42 14 0.28 16 0.28 18 0.28 19 0.2 2 -0.56 20 0.42 21 -0.28 23 0.14 24 0.66 25 -0.29 27 -0.28 28 0.42 29 -0.15 3 -0.43 31 -0.29 32 0.14 33 -0.28 34 -0.15 35 0.14 36 0.14 37 -0.29 38 0.14 4 -0.56 5 -0.68 59 0.15 6 -0.68 65 0.4 66 0.15 7 -0.57 70 0.15 74 0.4 75 0.15 79 0.15 8 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 5 4 13 18 21 28 rings 6 1 8 10 12 14 15 rings 6 13 18 19 20 25 27 rings 6 2 8 9 11 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 39 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0097F67E00000001 > <PUBCHEM_MMFF94_ENERGY> 88.2131 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.205 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18196659712999257892 10290309 65 18340504312484712195 10675989 125 18122066403542787881 11135609 187 18338513024645738033 11285246 1 17910358966262210935 12522641 33 18338516344913641293 12788726 201 18125996302692152690 13560911 43 17828190322623664011 1361 2 18123751950668127155 13773456 30 18410573942281140011 14117953 113 18194399983826618254 14294032 229 18044095885923361684 14394314 77 17909842260063975019 14659021 117 17979633760177886770 15264996 151 17183340063300597106 15274700 147 16309106286408323236 15400415 2 18411989035168865473 15439362 3 18193840336798019121 16993438 75 18264210377617950499 17138139 8 17702071808000917215 19319366 153 18199462178262592647 20511986 3 17967806159353533000 21033648 144 18187361021553729237 21344244 246 18194679260191406539 22393880 68 18338250335760475820 23559900 14 18194692457877094082 4403749 210 18337951315948343456 5309563 4 17186164158879492723 550186 72 17979924031253472144 6036956 94 17974858572662451605 653340 110 18197217160139087850 6669772 16 18338802191876895951 6898599 12 18264213676126518196 > <PUBCHEM_SHAPE_MULTIPOLES> 761.52 14.51 7.4 1.61 6.14 12.47 0.81 -18 1.89 -2.86 0.38 -2.34 -0.63 -0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1600.859 > <PUBCHEM_SHAPE_VOLUME> 424.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3887: Milbemectin (mixture)