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Showing structure for CHEM034129: (-)-Morphine
4253 -OEChem-03242301383D 40 44 0 1 0 0 0 0 0999 V2000 -2.0231 0.4462 -1.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 3.6136 -0.1179 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6746 -1.8730 -0.5527 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 -0.1595 -0.5329 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3132 0.6748 -0.6323 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3190 1.2635 0.3630 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3296 0.1222 0.7074 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9905 1.4571 -0.8870 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0679 0.3075 -1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 -0.5509 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 -1.1229 1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 -0.6133 -1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 -1.4444 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 2.2853 0.3235 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6617 1.9047 1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -0.6565 -0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 2.3737 1.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2411 -1.0359 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 -2.5468 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 -1.7432 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8079 -2.7021 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 2.0783 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 0.5181 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 2.0983 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 1.2307 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 -0.1788 -2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 -0.9028 2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2742 -2.0096 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9237 -1.6410 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 -0.6365 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4571 1.8695 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 2.0431 2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 2.8563 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9532 -2.0708 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8642 -0.6737 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 -1.0420 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 -3.2850 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 -3.5693 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 4.1003 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8936 -1.1074 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 39 1 0 0 0 0 3 20 1 0 0 0 0 3 40 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 21 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4253 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 5 2 7 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 10 -0.14 11 0.14 12 0.27 13 -0.14 14 0.42 15 -0.29 16 0.08 17 -0.29 18 0.27 19 -0.15 2 -0.68 20 0.08 21 -0.15 3 -0.53 32 0.15 33 0.15 37 0.15 38 0.15 39 0.4 4 -0.81 40 0.45 5 0.14 6 0.14 7 0.27 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 cation 5 1 5 8 10 16 rings 6 10 13 16 19 20 21 rings 6 4 5 6 7 9 12 rings 6 5 6 7 10 11 13 rings 6 5 6 8 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0000109D00000001 > <PUBCHEM_MMFF94_ENERGY> 71.3363 > <PUBCHEM_FEATURE_SELFOVERLAP> 52.857 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18335704910059479635 10863032 1 18049166866885989458 10948715 1 17903648388583273904 11315181 36 18335987481323768302 11578080 2 15149898744907142340 12326174 3 17194629784200765892 12423570 1 16811207685699083888 12788726 201 18266199321047988500 13134695 92 18056197118622428207 13140716 1 18116992389039823554 13681431 1 17767711685600590157 141345 1 8211918491593031664 144361 1 17096069312715453602 14617773 55 18044686236959989604 14761567 1 18120626107607842333 14817 1 14348930628698583833 15001771 113 18188218722295792478 16752209 62 18187355528532975271 16945 1 18262220141164417416 20510252 161 18409726270482150882 20511035 2 16606590190804050321 2334 1 18120074324790949509 23419403 2 18127387137588032028 23559900 14 18189052178691970396 2748010 2 18048014544472340567 404807 78 18115320982292183033 427121 178 17411654327281173081 4340502 62 17832725482187787897 484985 159 15977278719315162894 576247 118 18055381237881577510 5845 1 14805178175464881757 7364860 26 17400932293350145995 81228 2 18269297727535062673 > <PUBCHEM_SHAPE_MULTIPOLES> 409.58 4.23 3.27 1.57 2.14 1.29 -0.12 -2.25 -1.07 -2.66 1.18 0.44 0.18 0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 929.835 > <PUBCHEM_SHAPE_VOLUME> 211.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM034129: (-)-Morphine