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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D2800: Quinine
3034034 -OEChem-05142114143D 48 51 0 1 0 0 0 0 0999 V2000 0.4877 -1.0294 2.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6521 2.6471 0.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 0.1243 -0.7436 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.6109 -2.6686 -0.8151 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 1.3043 0.5548 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6685 -0.4430 0.6270 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7674 0.2701 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 0.6337 -0.7324 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4069 2.3155 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 -0.1147 -1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 1.5844 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3242 -0.4413 1.3593 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1849 -0.2706 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 -1.1951 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4055 -0.0921 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9176 -0.5854 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 -2.5246 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 -1.3726 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1951 0.7646 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 -3.2139 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 -0.7717 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3876 1.3399 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 0.5704 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8942 3.1686 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 1.8101 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 -1.4866 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 -0.4640 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 0.7853 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 1.4365 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 3.1128 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 2.7903 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 0.2232 -2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 -1.1951 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3383 1.8160 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 1.9803 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 0.5904 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0255 -1.1339 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 -1.1578 3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2051 -0.7885 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6301 0.7436 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 -3.0377 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 1.4164 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -4.2615 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 -1.3540 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2550 0.9467 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7458 2.6652 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 3.1455 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 4.2205 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 38 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 18 2 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3034034 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 5 6 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.68 10 0.27 11 0.27 12 0.42 13 -0.29 14 -0.14 15 -0.3 17 -0.15 18 0.31 19 -0.15 2 -0.36 20 0.16 21 -0.15 22 0.08 23 -0.15 24 0.28 3 -0.81 37 0.15 38 0.4 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 6 0.27 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 3 cation 1 4 acceptor 6 16 18 19 21 22 23 rings 6 4 14 16 17 18 20 rings 8 3 5 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 002E4BB200000001 > <PUBCHEM_MMFF94_ENERGY> 89.3333 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.702 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18201169758754965465 10369192 42 12179856017958756634 10382601 240 17605841304776508641 10498660 4 18339067260020390165 10646746 165 18411133679809987852 10670039 82 18409162191037032253 11370993 70 18201719578371150054 11578080 2 17702938287831116600 11621639 336 16837432103111499721 11640471 11 18041268933319670899 12173636 292 18340195376040673975 12236239 1 17894625963400215850 12363563 72 15626232346330763978 12954195 1 18272369780804409175 13944108 23 17686900514533741037 13965767 371 18044360639816441065 14251764 38 18194396921372959744 14294032 229 18341609266975554253 14713325 29 18335995262881758395 14739800 52 18051106375903257432 15183329 4 18409450259215771102 16752209 62 18341597240591943027 17134986 127 18267864982812402757 17349148 13 13614526277122365052 17492 89 18050286170066626094 200 152 15698007331599697002 20775438 99 16692406957963123991 21524375 3 18186518787388727243 21756936 100 17822018613738317472 22122407 14 15936128552047772285 22393880 68 18272089426840764030 23366157 5 17903907869618414099 23402539 116 18342175549095415308 23557571 272 17982438592744102995 23559900 14 18130503145636464792 2637199 183 18334859389912394841 298252 57 18335708208467678147 3493558 16 18195250138322945920 350125 39 18412266116973813051 474 4 17458341948701172859 5161694 15 17917999385994347198 5283173 99 18342738542141070736 559249 180 18412826859403818966 6328613 192 18261118504372459908 633830 44 17531249517210149348 7164475 11 18050287273540457102 7832392 63 18408600370480518568 9709674 26 18125720338242326756 9981440 41 17108753592677078704 > <PUBCHEM_SHAPE_MULTIPOLES> 472.21 10.57 3.02 1.36 6.68 0.07 -0.59 -4.81 3.88 -4.21 0.2 0.75 0.32 -0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 1030.17 > <PUBCHEM_SHAPE_VOLUME> 252.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2800: Quinine