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Showing structure for CHEM042910: benzylephedrine
101553 -OEChem-10101914483D 40 41 0 1 0 0 0 0 0999 V2000 1.3458 1.5124 1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 -0.0221 0.1151 N 0 0 1 0 0 0 0 0 0 0 0 0 0.5866 -0.1551 -0.3817 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5824 0.1852 0.7500 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7408 -0.2138 -0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 -1.5802 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 0.1273 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -0.9821 1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1601 -0.0326 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 -1.0649 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6348 1.2678 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8760 -1.1267 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7445 1.2272 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -1.1181 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 1.2146 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 0.0215 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1948 -0.9584 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0633 1.3956 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7884 0.3026 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7368 0.5611 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5064 -0.4753 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 -1.2019 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5392 0.5063 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7481 -1.6679 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7399 -2.3463 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0803 -1.8695 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 -0.7212 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3033 -0.9612 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 -2.0198 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 -1.9576 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0987 2.2048 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 1.5563 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -2.1189 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1889 2.0862 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6185 -2.0468 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 2.1007 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7261 -0.0201 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7606 -1.8099 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5255 2.3776 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8154 0.4336 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 21 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 15 2 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 18 2 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101553 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 23 1 25 6 28 9 18 13 32 24 17 33 31 26 2 29 30 10 21 19 27 16 4 20 5 15 7 12 8 3 14 22 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.68 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 3 0.27 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.42 40 0.15 5 0.41 7 -0.14 8 0.27 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 2 cation 6 7 10 11 14 15 16 rings 6 9 12 13 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00018CB100000017 > <PUBCHEM_MMFF94_ENERGY> 64.7095 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 17967814955277775780 10447042 23 8142088641404722152 10595046 47 18334294292253779239 106641 1 16588316011867621809 11287383 113 18186803590843701426 11401426 45 12895352196646011655 11796584 16 12175621780424149844 12107183 9 17540524726170658305 12236239 1 18408886234929532508 12403259 415 18343012311482189777 12516196 113 11963391851544851463 12592029 89 18130790040250570894 12596602 18 16225766328694922217 12730499 353 17748831808780047626 12788726 201 17774443771964347570 12916748 109 17458345230008863588 13167823 11 18334852827034080947 13533116 47 17458620065557115426 14123238 8 14923943448699865357 1420 363 15430037647269534337 14251752 14 18272370841587263724 14251764 18 18113896074834441298 14341114 176 18333736823016400085 14573314 32 18113902662723663642 14848160 23 11312054348583728245 14933364 13 18334298664536001733 15048467 5 18040718086858552292 15099037 51 17846778520257703518 15183329 4 18272374148253347208 15788980 27 17989202650976221343 1601671 61 18131350791264697196 17349148 13 16128661868065030482 17834072 33 18334012804597946906 17834072 8 16845572023781924645 17844677 252 18334582338599446877 18222031 100 13479132384944569790 200 152 16702302338804822011 20281389 69 18409728448242047153 20645477 70 18409450250715747430 21267235 1 18341618080042444502 212847 35 18272086097977079456 21709351 56 17988634229587958005 221357 26 18411132545944234257 22224240 67 16660366974665806241 23402539 116 18260544528725695383 23536379 177 18335420153690532554 23559900 14 18261953041406420848 29717793 49 17489315170477255180 3004659 81 18409450255147617942 347723 3 16917068849852274846 4073 2 17749115534208981578 4214541 1 18408039611218705637 42788 4 18334576840988183591 4340502 62 17676202481733591346 465052 167 18342461443688561950 5104073 3 18334009497256884481 522135 26 18410854361376176266 542803 24 18334575745818956919 59755656 215 17632304423980627350 633830 44 18260820510112466006 7495541 125 18340205292539885600 77779 3 18334574650549581367 8272917 22 18337390444574541782 9996256 80 18413107290618976703 > <PUBCHEM_SHAPE_MULTIPOLES> 380.16 14.33 1.5 0.97 1.89 0.1 -0.07 1.69 0.57 -0.06 0.01 -0.03 -0.04 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 799.948 > <PUBCHEM_SHAPE_VOLUME> 214.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042910: benzylephedrine
