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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM024282: (-)-Quebrachamine
624708 -OEChem-03242321583D 47 50 0 1 0 0 0 0 0999 V2000 -1.2742 1.5219 -0.0570 N 0 0 2 0 0 0 0 0 0 0 0 0 1.5057 -1.7648 0.1716 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -0.2691 -0.0135 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3487 0.9110 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 0.3248 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 -1.3302 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 1.2752 2.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0197 -0.9558 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 2.2571 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 -1.6712 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2968 2.2399 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 1.2629 -1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 -1.0655 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 0.1452 -0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6676 -2.0547 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 0.1575 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -1.0471 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5407 1.0897 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8591 -1.3728 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7387 0.7803 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 -0.4344 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 0.5540 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 1.6450 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7797 -0.4606 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4132 0.8857 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 -2.2627 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2235 -0.9808 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 1.8361 2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 0.6851 2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6301 -1.3744 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7863 -0.2227 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 3.0424 0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0209 2.7474 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -1.4052 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 -2.7634 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 2.7728 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 2.9932 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3255 1.8347 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 0.8390 -2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0230 -2.9194 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0823 -1.7194 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5207 -2.4426 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3535 -2.6813 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 2.0434 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 -2.3186 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5553 1.4972 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8314 -0.6565 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 624708 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.81 10 0.18 11 0.27 12 0.18 13 -0.33 14 -0.18 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 -0.15 4 0.27 43 0.27 44 0.15 45 0.15 46 0.15 47 0.15 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 cation 1 15 hydrophobe 1 2 cation 1 2 donor 5 2 13 14 16 17 rings 6 1 3 4 5 7 9 rings 6 16 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0009884400000001 > <PUBCHEM_MMFF94_ENERGY> 52.2252 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.611 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18335143124342544672 1100329 8 18053102010734209807 11132069 177 18341052912952085460 11578080 2 18265594615740046605 12166972 35 18187925152923298239 12236239 1 18410290345527411478 12251169 10 18408039589902085726 12363563 72 16733274481700080916 12403814 3 18334294236656886601 12553582 1 18115047245632671101 12633257 1 18059581256246193464 12670546 56 18341887494365898738 13140716 1 18122350343529578075 13224815 77 18410577266743842246 13544653 18 17821447958534361124 13583140 156 16343409601811150310 13693222 15 18186803547957546380 13965767 371 17907880417407445737 14081887 123 18202561752590543800 14142880 1 18200311014224715065 14178342 30 18270695151369833041 14223421 5 18337389314686562406 14289901 80 17346599659980845622 14341114 328 18060427910332845664 14787075 74 18198337557807708628 15196674 1 18334852814153973286 15209294 21 18130514036982651833 15375462 478 18411134762010027463 16945 1 18120942711042965350 17349148 13 18334013916783681534 17492 89 18337668611857196595 17834072 14 17675922092724086765 192875 21 18187366566640825181 19433438 48 18410860936496398377 19862831 5 10375867455215617722 200 152 18336256920973830103 20261772 1 18408327666232967848 20510252 161 18202566163695925883 20715895 44 18118958093230667213 20775530 9 14638863267972729320 21267235 1 18333735736295066558 21623110 236 18339644554547804568 21756936 100 17561072597819844136 23402539 116 18130779097011309647 23419403 2 18055603309561619845 23557571 272 17274841176366581975 23559900 14 18197208145061106294 25 1 11887957648607881612 2748010 2 17829899728281173029 3797600 57 17917712418065922312 392239 28 18059289988759449946 439807 62 17900539284167122159 5104073 3 18339072705812107866 5161694 15 14707211041143134149 5283173 99 17460012034002789485 6034566 193 16232825421284869756 7064713 232 18272376317175084129 7097593 13 17974285413672111562 7471813 234 17410193432610178007 9882013 296 18410856547113661880 > <PUBCHEM_SHAPE_MULTIPOLES> 422.21 8.88 2.28 1.39 4.25 0.32 0.24 -2.5 2.48 -1.19 0.04 -0.54 0.53 -1.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 910.623 > <PUBCHEM_SHAPE_VOLUME> 228.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024282: (-)-Quebrachamine