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Showing structure for T3D3866: Iprodione
37517 -OEChem-09042104043D 34 35 0 0 0 0 0 0 0999 V2000 3.5322 -3.4772 0.8494 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 1.1596 -0.9916 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 -1.1952 -0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 2.9325 0.5527 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 1.7103 0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 0.9444 0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 0.6783 0.1001 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4889 -0.5306 -0.2427 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 2.2599 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 -0.0125 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 2.0231 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8790 -0.9075 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 0.7771 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 0.0786 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4374 -1.2574 1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0470 -2.0657 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 0.8228 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 -1.2527 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 -1.8364 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 0.2392 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 -1.0903 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 2.6339 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 2.9356 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4394 -0.0489 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7897 -1.2652 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4969 -1.5262 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 -2.1012 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3464 -0.4103 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6595 -1.7984 -2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1024 -2.3353 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5014 -2.9537 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8616 1.8490 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -1.8431 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 -1.5455 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 13 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 21 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 37517 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 4 2 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.18 10 0.69 11 0.57 12 0.3 13 0.69 14 0.12 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 0.18 21 -0.15 25 0.37 3 -0.57 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.57 6 -0.42 7 -0.24 8 -0.73 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 3 12 15 16 hydrophobe 5 6 7 9 10 11 rings 6 14 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 0000928D00000001 > <PUBCHEM_MMFF94_ENERGY> 48.031 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18113058255411049358 11806522 49 18409449197746945044 12107183 9 17689154513242756235 12236239 1 18335424543653634812 12553582 1 18271795848034101654 12596602 18 17131836516145860283 13140716 1 17980471583806523128 13167823 11 18337108969133406019 13544653 18 18335144176382795443 13862211 1 18341327868126431175 14576447 43 18411696616741253422 14767858 380 18263654007992081892 14787075 74 18334015007889893618 15196674 1 18410293571058036360 15342816 4 18341336617375428286 15537594 2 18341898519304568839 17492 89 18193838141906499330 17834072 33 18410012143500065446 18222031 100 17917982897883942797 200 152 18407761434434019409 20028762 73 17702941573634624743 20281475 54 18338794516047625513 20645477 70 18114462275878126498 21054139 6 18409167744841092214 21267235 1 18411709768342719766 221490 88 18336828714333186729 22182313 1 18193530428900776501 22950370 63 18413673495787959899 23402539 116 18342735187307096684 235170 7 16805035207899573183 23559900 14 18116431629904584697 3004659 81 18187363173791072290 312423 11 18267594502989114002 314194 84 18410856581442174059 351380 3 18202282528482781279 46194498 28 17168142403301413047 465052 167 18272093841877253311 474 4 17894925052982274268 5104073 3 18341329985592508800 633830 44 17095813092178423385 67856867 119 18262513694454230496 6913067 236 17749658675767867756 7164475 11 18262798433300475228 9709674 26 18261963938071169490 > <PUBCHEM_SHAPE_MULTIPOLES> 403.36 12.14 3.07 0.9 6.79 0.77 -0.1 5.51 -2.16 -1.44 0.69 0.3 0.27 -1.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 832.303 > <PUBCHEM_SHAPE_VOLUME> 233.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3866: Iprodione