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Showing structure for T3D1771: Zirconium(IV) bromide
389129 -OEChem-10171908093D 44 45 0 1 0 0 0 0 0999 V2000 -2.8577 -0.6923 -2.0615 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 0.7347 -2.5493 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 -1.3992 -2.4874 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 3.1385 1.6324 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 -2.1434 0.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 -2.0948 0.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 -1.6030 -1.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 0.7031 0.2259 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1785 0.1903 -0.1887 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 -0.2922 -0.4030 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9112 2.0080 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 0.8293 1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 3.0329 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6528 1.8813 2.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 -0.4114 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 -1.5992 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3411 -0.4914 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 0.2353 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 -3.3823 1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7498 -0.4915 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 1.6153 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 -3.8430 2.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 0.1912 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 2.2979 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9533 1.5859 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 2.4128 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 1.9990 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 1.1357 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9282 -0.1034 2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8746 2.7735 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 4.0199 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3897 2.0197 3.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7076 1.5823 2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 1.0850 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 -4.1331 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 -3.2382 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 -1.5775 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 2.2111 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 -3.0928 2.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 -3.9727 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 -4.7897 2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8487 -0.3630 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 3.3839 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8780 2.1175 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 389129 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 16 12 8 11 2 9 5 4 6 10 14 3 15 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.34 10 0.63 11 0.27 12 0.27 13 0.28 14 0.28 15 1.02 16 0.66 17 0.54 18 0.09 19 0.28 2 -0.34 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.34 34 0.37 37 0.15 38 0.15 4 -0.56 42 0.15 43 0.15 44 0.15 5 -0.43 6 -0.57 7 -0.57 8 -0.81 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 6 18 20 21 23 24 25 rings 6 4 8 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0005F00900000001 > <PUBCHEM_MMFF94_ENERGY> 71.6339 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18126566958375539776 11036077 51 18408039615608787914 11045515 52 17698987798196921653 11552529 35 18046068430909651138 11640471 11 18056748832677899528 12173636 292 18335704952972060192 12403814 3 17560806592634617583 12633257 1 18189046522140874922 12788726 201 18341321301332263483 133893 2 17681810948159126802 13583140 156 17974018245331469673 14142880 1 18412538816878839445 14787075 74 18341049722482279523 15534591 1 18201154352026733705 16945 1 18129685065777451743 19765921 60 18270397179086109416 20510252 161 18263360454971183530 20600515 1 17681286769018073527 21524375 3 18200881647452817665 21731228 192 18337405841604582088 22182937 141 18271536324783239288 2306618 200 17969210299667704716 23227448 37 18342182158744349361 23419403 2 16895099808739714215 23558518 356 18410022030457063686 23559900 14 18188476000286477162 266924 1 18196910220343548639 298252 57 17345756265779541505 394222 165 17768257812404665857 4340502 62 18335711503319361313 474 4 18270399356803463000 5104073 3 18413384355175815608 5939293 188 16829258264786746864 81228 2 18120399749967826107 9981440 41 18058435651772909202 > <PUBCHEM_SHAPE_MULTIPOLES> 459.23 6.92 3.95 2.09 9.9 2.29 0.56 -4.97 -1.11 -1.82 -2.76 -2.13 0.42 -0.96 > <PUBCHEM_SHAPE_SELFOVERLAP> 969.761 > <PUBCHEM_SHAPE_VOLUME> 256.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1771: Zirconium(IV) bromide