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Showing structure for T3D3695: Lysergol
3982 -OEChem-10171914113D 37 40 0 1 0 0 0 0 0999 V2000 -4.0767 -2.5572 -0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0413 1.8312 -0.0458 N 0 0 1 0 0 0 0 0 0 0 0 0 3.8628 0.7756 -0.1609 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 1.2597 0.3156 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6064 -0.2650 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 2.1034 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 -0.3989 -0.3585 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1313 0.9437 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 1.4208 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 -0.8849 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 0.0275 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6868 -0.9906 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 -0.3687 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 -1.3708 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2453 3.1651 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 1.8667 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0755 -2.2288 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -1.7040 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 -2.6248 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5779 1.3495 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 3.0955 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 2.2416 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3108 -0.2378 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1018 1.4060 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0932 0.7890 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 -2.0381 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1033 -0.9517 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8536 -1.6306 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1512 3.1630 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2411 3.5461 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 3.8919 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 2.8515 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 -2.9858 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8727 0.8108 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5063 -2.0201 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 -3.6750 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3447 -2.3264 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 37 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 5 10 1 0 0 0 0 5 12 2 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3982 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 3 5 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.68 10 0.03 12 -0.29 13 -0.15 14 0.28 15 0.27 16 -0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.81 26 0.15 3 0.03 32 0.15 33 0.15 34 0.27 35 0.15 36 0.15 37 0.4 4 0.41 5 -0.17 6 0.18 7 0.14 8 0.27 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 cation 1 3 cation 1 3 donor 5 3 9 11 13 16 rings 6 10 11 13 17 18 19 rings 6 2 4 5 7 8 12 rings 6 4 5 6 9 10 11 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> 00000F8E00000001 > <PUBCHEM_MMFF94_ENERGY> 46.4089 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.917 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18412829062225877311 10967382 1 18265615570536329902 1100329 8 17977946782759521465 11578080 2 17703206482705696617 11806522 49 18337107968279243695 12251169 10 18195249901618787361 12553582 1 18270109262096635567 13140716 1 18266734676142553200 14178342 30 18266161843427205442 14223421 5 18410855438653331829 14576447 43 18126558166398643703 14787075 74 18045782548700330507 14790565 3 17832721436244393581 15196674 1 18410293605401976484 15442244 35 18194120716098652658 15536298 74 18342175527694093770 16945 1 18337115669366582424 17492 89 18410856525444503995 19591789 44 17472706200524525707 200 152 18341042008668450551 20510252 161 18271810163234283616 20559304 39 18410572898899239176 20645477 70 18409441497224264863 20905425 154 18342742909626529436 21267235 1 18338526239531996954 21421861 104 18260547775668522923 21501502 16 18337112259125574192 21634736 98 18410012117772810462 221490 88 18335990795978366994 23184049 29 18339644425666630351 2334 1 18409730634205859724 23388829 49 18409731789457279381 23402539 116 18340762757851634102 23463225 33 18337391530868445044 23558518 356 18334300825036316601 23559900 14 18340196389331046338 2748010 2 18337106761773124788 2871803 45 18409726304884178295 335352 9 17905608796261439756 34934 24 17829887642506932786 350125 39 18410858724445991472 352729 6 17974018541715575520 4409770 3 16744230849342065878 5104073 3 18411136913656436681 7097593 13 17975128743042782538 7364860 26 18340768148531455922 74978 22 18193837037693040269 7832392 63 18194965128191465912 90525 40 18131066000631347767 9709674 26 18408610253163759210 > <PUBCHEM_SHAPE_MULTIPOLES> 375.18 6.97 3.28 0.69 2.04 0.29 -0.01 -2.25 0.08 0.81 -0.16 0.1 0.02 -0.91 > <PUBCHEM_SHAPE_SELFOVERLAP> 833.724 > <PUBCHEM_SHAPE_VOLUME> 201.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3695: Lysergol