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Showing structure for CHEM024227: (-)-Fumigaclavine B
12309937 -OEChem-03242315243D 39 42 0 1 0 0 0 0 0999 V2000 -1.0559 0.9768 1.6393 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5116 -1.0115 -0.9469 N 0 0 2 0 0 0 0 0 0 0 0 0 3.2591 -1.3788 0.7852 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 0.6532 -0.7603 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0472 -0.8819 -0.8177 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 1.4129 0.3332 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9369 1.1768 0.1437 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3930 -1.7810 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2596 -0.3283 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 0.8189 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5606 -0.2328 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 -1.4728 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 1.8703 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -2.3925 -1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9236 -0.1770 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 1.9571 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 -2.1706 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 0.9475 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9632 2.0137 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 1.0860 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 -1.2463 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 2.4847 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2307 1.6130 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 -2.8405 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 -1.6190 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0656 -0.7866 1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3352 -0.4380 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8297 1.7968 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 1.4201 2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 2.9334 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4067 -2.8940 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0159 -2.4189 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 -2.9771 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 2.8092 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2175 -3.1530 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 1.6422 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1919 -1.6448 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7385 1.0032 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 2.9102 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 36 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12309937 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 6 2 4 12 3 9 13 10 5 8 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.68 10 -0.14 12 -0.18 14 0.27 15 -0.15 16 -0.15 17 -0.3 18 -0.15 19 -0.15 2 -0.81 3 0.03 34 0.15 35 0.15 36 0.4 37 0.27 38 0.15 39 0.15 4 0.14 5 0.27 6 0.28 8 0.18 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 cation 1 3 cation 1 3 donor 5 3 11 12 15 17 rings 6 10 11 15 16 18 19 rings 6 2 4 5 6 7 9 rings 6 4 5 8 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 00BBD5B100000001 > <PUBCHEM_MMFF94_ENERGY> 48.3 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.939 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18343862216690013712 10967382 1 18261107538792814982 10980938 120 18260833670182313756 11132069 177 18339067190868318810 11471102 22 17968388831448598160 11578080 2 17981283981081775541 11640471 11 18342190937583565209 12236239 1 18413388743571886917 12251169 10 18265895756975392081 12491281 212 18409454721006017192 12553582 1 17900249806927360730 12788726 201 18130786819737079927 13009979 54 18342450401090364810 13140716 1 18409166580240050352 13172582 1 18266737974387298942 13538477 17 18272931609170018345 13583140 156 15141511593111863316 14115302 16 18058726901477902969 14178342 30 18339061736296932314 14617773 55 18342170111418794639 14787075 74 17480287307401902624 14790565 3 18042985322848860940 15209294 21 18342731923527753080 15279307 12 18411422816855269935 15375462 189 18268995456796313587 15442244 35 18337386050527273982 15536298 74 18412824686033796414 15775835 57 18412834572479156880 16752209 62 17917422155644094519 16945 1 18187357779032307454 17492 89 18410856559920384335 18186145 218 18408885122627942188 19422 9 18412541028681196382 200 152 18266446780000084423 20715895 44 17691406313838228353 21267235 1 18409454695263074382 21501502 16 18410289228935920374 22112679 90 18342731914404795484 22445834 79 18408322176869183149 22854114 111 18334019371444901344 23184049 59 18192153689670162193 23236772 104 18411138077576729209 2334 1 18335980947443796782 23388829 49 18408879663513453781 23419403 2 17260119819097357186 23463225 33 18335980874487368436 23493267 7 17703523124584287277 23557571 272 17417810668567240558 23558518 356 18052828236470460369 23559900 14 17703795782626109596 23566358 27 18335712611067930942 23598291 2 18410855438663953167 2748010 2 17112681597776741878 4340502 62 17822023012581166897 474 4 18115029722366881644 63268167 104 18260822700624596430 6992083 37 18195522588955273258 7097593 13 18266453209418498154 7364860 26 18411702058876339086 77492 1 18413105069529670757 7832392 63 18411983520609360676 84936 182 18269273641791646136 90525 40 18272368663759556095 9981440 41 17761767773655899984 > <PUBCHEM_SHAPE_MULTIPOLES> 375.18 6.18 2.6 1.16 0.65 0.47 0.11 -1.1 0.52 0.16 -0.01 0.46 -0.04 -2.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 829.966 > <PUBCHEM_SHAPE_VOLUME> 201 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024227: (-)-Fumigaclavine B