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Showing structure for T3D3684: Ergine
10173 -OEChem-03242318143D 37 40 0 1 0 0 0 0 0999 V2000 -3.5025 1.9761 0.8771 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 -1.9624 -0.0602 N 0 0 2 0 0 0 0 0 0 0 0 0 4.1341 -0.6496 -0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0598 1.0730 -0.5558 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 -1.3058 0.3096 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3792 0.1983 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 -2.1444 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8645 -1.1007 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 0.1882 -0.5546 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0439 -1.3957 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 0.8817 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0263 0.0102 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 0.8484 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 0.4690 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 -3.2635 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 -1.7860 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 2.2505 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8054 1.1732 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 1.8297 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 2.7097 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 -1.3111 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 -2.3710 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 -3.0955 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8896 -0.8823 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8051 -1.6178 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0631 -0.0258 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 1.8772 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8559 -3.7054 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 -3.1852 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1357 -3.9828 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8281 -2.7594 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 2.9788 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1441 -0.6394 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 2.1947 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 3.7782 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8117 1.6850 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2862 0.3911 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 3 33 1 0 0 0 0 4 18 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 13 2 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 27 1 0 0 0 0 14 19 2 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 17 32 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10173 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 12 9 15 16 3 4 10 7 17 11 6 13 18 8 5 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.57 10 -0.18 11 0.03 13 -0.29 14 -0.15 15 0.27 16 -0.3 17 -0.15 18 0.57 19 -0.15 2 -0.81 20 -0.15 27 0.15 3 0.03 31 0.15 32 0.15 33 0.27 34 0.15 35 0.15 36 0.37 37 0.37 4 -0.8 5 0.41 6 -0.17 7 0.18 8 0.27 9 0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 1 4 donor 5 3 10 12 14 16 rings 6 11 12 14 17 19 20 rings 6 2 5 6 8 9 13 rings 6 5 6 7 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000027BD00000001 > <PUBCHEM_MMFF94_ENERGY> 50.2922 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.916 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17329708718012111975 10608611 8 18338233876786394932 10616163 171 18194404617668647006 10863032 1 18338799017452705582 10906281 52 18270135504546832374 10967382 1 18338797806229723606 1100329 8 18335978662833062010 11370993 70 18411132554560152905 11471102 20 18411415077329600764 11578080 2 16986857180845221691 11680986 33 18411139168862419282 116883 192 18056204566370097572 12390115 104 18052272979099092712 12553582 1 18194113015560258278 12633257 1 18262225647571109842 13140716 1 18409722989443628522 138480 1 17761772858438391203 13897977 150 18410006671643152044 14115302 16 18188503393028917182 14178342 30 18192981832690609080 14223421 5 18194405725812589274 14790565 3 18122078506940333172 14866123 147 17261602772884785482 15196674 1 18410291436464688502 15219456 202 18337673117313851802 15442244 35 18411699872442462776 15475509 8 17483985699571868572 15536298 74 18342737425027268644 16945 1 18335691694513538430 17492 89 18339922726705688142 18186145 218 18411134697437688357 19591789 44 17905892474466520174 20510252 161 17837496619179505089 20645477 70 18343862195178234903 21033648 29 17968645043760568117 21267235 1 18341058419105524607 21501502 16 18337106886158377750 22094290 62 18411136909335081672 221490 88 18337398265730891874 22182937 141 18411426141492292627 2334 1 18266177425515716390 23402539 116 18127400168829797646 23558518 356 17971190571564657739 23559900 14 18413387640588068592 25 1 18409445847593118678 2748010 2 18338800130007653358 335352 9 18338233769771058518 34934 24 18410004430219180930 350125 39 18265623267049113609 474 4 18341049610649761977 495365 180 17845638339743071696 5104073 3 18409165536557755771 5939293 188 18411976949641804536 69090 78 18409725145417107551 7364860 26 18413387653077533012 74978 22 18410857676336574347 7832392 63 18411416228549537046 81228 2 17679305423452915731 84936 182 18059570355941306784 8809292 202 18335140886348390314 9709674 26 18340490061751653327 9981440 41 17907846659117655768 > <PUBCHEM_SHAPE_MULTIPOLES> 390.78 7.61 3.18 0.71 3.11 0.78 0.01 -2.71 -0.14 0.01 0.43 0.23 -0.02 0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 874.23 > <PUBCHEM_SHAPE_VOLUME> 207.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3684: Ergine