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Showing structure for T3D1008: Swep
15969 -OEChem-10171907393D 20 20 0 0 0 0 0 0 0999 V2000 3.5253 -1.9733 0.0019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 1.1924 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 -0.7586 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6469 1.2930 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 -0.6967 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 -0.2664 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 -1.1999 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 1.0980 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 -0.7688 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 1.5291 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 0.5957 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5675 0.0707 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9370 -0.1151 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7285 -2.2635 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 1.8782 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 -1.7043 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 2.5961 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7072 -0.8911 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0540 0.4961 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0528 0.4947 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15969 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 8 4 6 7 2 3 10 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.18 10 -0.15 11 0.18 12 0.78 13 0.28 14 0.15 15 0.15 16 0.37 17 0.15 2 -0.18 3 -0.43 4 -0.57 5 -0.55 6 0.12 7 -0.15 8 -0.15 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 4 acceptor 1 5 donor 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 00003E6100000001 > <PUBCHEM_MMFF94_ENERGY> 31.8769 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18342178860103620222 10608611 8 18408318869776429533 10980938 120 18411982468563886666 11471102 20 18410290315451740087 12032990 46 18339082575425530630 12346645 6 18342458153685253126 12932764 1 17418082239449463457 13380535 76 18335702801420395722 14144814 61 18411983550626613553 14251717 144 18410572881508698198 14325111 11 18410855447269789569 14576447 43 18057028315074829615 15196674 1 18410573946792423909 15219456 202 18334287635112681308 15442244 35 18268150859713990472 15536298 74 18342458127867911402 15775835 57 18272934972240018637 16945 1 18338517559835335556 18186145 218 17822291240887225583 18522853 276 18341894095424710009 200 152 18202275914702227829 20279233 1 17676211290178479419 20645477 70 18411417284948416495 20871998 22 18127977395412967822 21267235 1 18339932532373909502 21501502 16 18339648815450585720 21501925 9 18339071614779683250 22485316 2 18412260653579915359 22959321 4 18410856516832716858 23402539 116 18261946453385420727 23402655 69 18341608209817201869 23557571 272 17240758467262285068 2748010 2 18265322924887928180 3071541 37 18335145319271286324 449060 50 18261674869238539724 449060 62 18341615945047877520 5104073 3 18410857629440140081 522135 26 18410013229937004094 53812653 166 18271239542938425656 7364860 26 18342738516481646778 77779 3 18410576171722334475 > <PUBCHEM_SHAPE_MULTIPOLES> 254.55 8.23 1.72 0.6 7.08 0.19 0 0.43 0 -1.74 0 -0.08 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 507.82 > <PUBCHEM_SHAPE_VOLUME> 152.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1008: Swep