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Showing structure for T3D1221: Copper(II) hydroxide sulfate
659840 -OEChem-10171907443D 44 46 0 1 0 0 0 0 0999 V2000 3.2095 2.3741 0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 0.3465 -0.4105 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6908 0.1424 -0.5221 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4261 0.9924 0.5258 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0207 -1.3471 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -0.1088 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 -0.3406 -1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -0.5153 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 0.1509 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9665 -0.0899 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 0.7229 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5271 -1.5955 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -0.7591 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0263 -0.2443 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 -1.1123 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 0.8720 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2077 -0.8631 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9462 1.1212 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7612 0.2536 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0124 0.4819 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1026 0.8078 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5944 -1.9539 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 -1.7685 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 0.4234 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 -1.1812 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6818 -1.4263 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 0.0238 -2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -1.6030 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0777 -0.2283 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 1.2337 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1131 0.9789 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4663 -0.6331 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4225 1.2982 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3632 1.0961 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 -1.3527 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7310 -2.6587 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 -1.0939 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3313 -0.9158 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 2.5550 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4194 -1.9843 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 1.5920 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8422 -1.5379 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3771 1.9943 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8266 0.4487 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 659840 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 24 28 29 5 27 12 31 35 33 15 26 16 23 14 3 34 40 19 7 20 38 17 21 37 8 30 4 41 6 10 13 36 11 18 22 9 32 39 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 3 0.27 39 0.4 4 0.28 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 6 0.27 7 0.27 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 cation 6 14 15 16 17 18 19 rings 6 2 6 7 8 9 10 rings 6 3 4 5 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000A118000000001 > <PUBCHEM_MMFF94_ENERGY> 42.5762 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 17418093187273823623 11045977 3 18334577962069619523 11287383 113 18409731780914655219 11401426 45 15195564598260859855 11405975 8 18408605872402047307 12107183 9 17620760487701219979 12236239 1 17060335219125116358 12507560 40 18408603664836375365 12553582 1 15140958474027060447 12616971 3 17846493751014800693 12670546 56 18340486668848399585 13167372 99 17917154892656423465 13533116 47 16630249109023808046 13583140 156 18271243923520185323 13675066 3 18260551142912066535 13760787 5 17275105024512504229 14341114 176 18409453587134858856 14573314 32 18260548892175136583 15188451 53 17822571728749763987 15348495 7 18335424612088145257 15788980 27 18343018895756413351 17349148 13 16702025257426667634 17834072 33 18343580771962891863 17844677 252 18408047307784652585 1813 80 15864073156595528710 18186145 218 17676480657426130557 18222031 100 15936408974520052599 19026448 4 18407761443266592615 19141452 34 18113338639039357603 19433438 28 18259984877349556537 19489759 90 18113899351831223673 200 152 17917990551188655473 204376 136 17418096529180360223 20645477 56 18335136518593230805 20645477 70 18201723916472806518 21033648 29 18341596110667865457 21267235 1 18059300873103577574 23402539 116 18412539916880408477 23536379 177 18408885114043217307 23557571 272 17749111041657001839 23559900 14 18408886252288710976 23622692 88 17775283855415837350 239999 70 18409733941848110046 26918003 58 18413108359495939394 2767999 5 16056878026721173875 300161 21 17132108048214985014 314173 85 16732699458904638975 351380 180 18413106152041043565 351380 3 14851604384101513425 3545911 37 18272371992522467496 4072396 5 16773795857602791198 42 15 18260832591934428527 4214541 1 18334295353585493929 4340502 62 18413389843126212866 4990 188 17967535644690295130 5104073 3 18334861636307015137 5374978 207 17418374679868025802 542803 24 17676490557367887364 5924683 9 18268989959491954055 59755656 215 17604144835739499539 7495541 125 17846215630813775555 8272917 22 18273498962045199566 9971528 1 17603307072129239300 > <PUBCHEM_SHAPE_MULTIPOLES> 380.16 13.34 1.42 1.14 3.93 0.3 0.19 -0.4 -2.39 -1.08 -0.07 0.11 -0.07 1.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 794.798 > <PUBCHEM_SHAPE_VOLUME> 213.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1221: Copper(II) hydroxide sulfate