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Showing structure for T3D3666: Aflatoxin M1
23236 -OEChem-10171913563D 36 40 0 1 0 0 0 0 0999 V2000 -3.2842 -1.4287 -0.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6932 0.1003 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6362 1.7967 -1.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 1.6730 -0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 -3.1182 -0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 1.9747 0.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 3.2152 0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 0.9439 -0.3269 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5049 0.0404 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8269 -0.0832 -0.4208 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1525 0.3205 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -1.2761 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -0.7193 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 -0.3558 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 1.6612 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 -1.3229 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 0.9313 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3332 -2.0484 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -2.3333 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5705 -0.4392 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 1.1418 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0012 0.9522 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 2.0447 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 -3.6708 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4352 0.0485 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4499 2.4780 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3061 -1.9559 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3823 -1.9457 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 -3.3576 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 -0.5645 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 -0.6289 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6454 1.4265 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4741 2.2889 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7463 -4.4229 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5277 -2.9123 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 -4.1673 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 21 1 0 0 0 0 3 8 1 0 0 0 0 3 33 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 21 2 0 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23236 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.36 10 0.56 11 0.08 12 0.08 13 0.03 14 -0.17 15 -0.29 16 0.14 17 0.03 18 0.08 19 -0.15 2 -0.36 20 0.06 21 -0.07 22 0.49 23 0.71 24 0.28 26 0.15 29 0.15 3 -0.68 32 0.15 33 0.4 4 -0.23 5 -0.36 6 -0.57 7 -0.57 8 0.56 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 17 anion 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 1 8 9 10 12 rings 5 14 16 17 20 22 rings 5 2 8 10 15 21 rings 6 4 11 13 14 17 23 rings 6 9 11 12 13 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 10 > <PUBCHEM_CONFORMER_ID> 00005AC400000001 > <PUBCHEM_MMFF94_ENERGY> 87.7171 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.717 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18040729043114435115 10382601 240 18266753393188120474 10411042 1 16825024656280085510 10493431 412 18340488958261276968 10906281 52 18340502148833550812 10967382 1 18410853222782659486 1100329 8 18339924917597094152 11578080 2 17025429981256072799 12035759 4 18056732503687358215 12236239 1 17846497015918030021 12390115 104 18197515106426368944 12403814 3 18186519908517843765 12422481 6 17976795629194461506 12553582 1 18194397788950493922 12592029 89 18408608032617915418 12644460 14 18263086513383213898 12788726 201 17688580980981255378 13140716 1 18338520853732392945 13583140 156 16878207719375304892 138480 1 18050566244804831302 14022349 108 18338237037967143275 14178342 30 18198324325361817890 14223421 5 18334859377275717819 14466204 15 18410564081584614512 14790565 3 18337964466901093084 14955137 171 18265353758109830520 15196674 1 18412544335974598374 15209289 33 18341050799843928517 15309172 13 18408887356010981245 15442244 35 18413106182290268572 15475509 35 16880779344414062659 16945 1 18338228263343241045 18186145 218 18342176648480267100 18219364 16 18335133164086980069 19591789 44 18410573946908488062 200 152 18130495414795630405 20028762 73 18128535058051236159 20510252 161 17908704273765401771 20739085 24 17908446665768844329 20905425 154 17980198591659318846 21267235 1 18412270523383294966 21421861 104 17973165024276576458 21524375 3 18411981407359110503 23184049 59 18408889533438158988 2334 1 18194680599281926860 23558518 356 18049156971508530590 23559900 14 18273495672659244382 238 59 17830974067306198157 335352 9 18412545375710060326 350125 39 18267306611009418769 352729 6 18049440640986949182 392239 28 18265629851983727971 474 4 18410857680810941769 5104073 3 18411415155071458018 58807428 26 18409440397765098954 6138700 20 18339646621334532654 633830 44 18201722838435580228 7364860 26 18340487742585409926 81228 2 17545868786489150779 9709674 26 18269840976822053334 > <PUBCHEM_SHAPE_MULTIPOLES> 452.82 8.2 3.36 0.9 0.42 1.48 0.11 -3.05 1.32 -2.03 0.4 0.74 -0.04 -0.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 1043.192 > <PUBCHEM_SHAPE_VOLUME> 234.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3666: Aflatoxin M1