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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D3687: Lysergic acid hydroxyethylamide
15819083 -OEChem-10171914133D 44 47 0 1 0 0 0 0 0999 V2000 -2.8313 1.3312 -0.9963 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3478 0.9533 1.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 -2.2854 0.0771 N 0 0 1 0 0 0 0 0 0 0 0 0 5.0838 -0.1497 0.0947 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2584 0.2392 0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 -1.4617 -0.2939 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4954 0.0448 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 -2.1045 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7726 -1.6054 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9269 -0.3022 0.4947 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1195 -1.1836 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 0.9065 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 0.2018 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 0.5423 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1307 0.8405 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4919 -3.6142 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4801 -1.3814 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 2.2971 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 0.5169 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 2.2256 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 2.9390 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4855 0.9000 0.0843 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1898 0.1499 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 -1.4828 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 -3.0457 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -2.3269 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6338 -2.2454 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 -1.4212 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 -0.5216 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 1.5781 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 -3.5581 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 -4.1829 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 -4.2094 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0787 -2.2760 0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 2.9014 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 0.0041 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1841 2.7310 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 4.0204 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3245 -0.4723 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2548 1.9239 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5567 0.0740 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 0.6524 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4559 -0.8649 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1540 1.4264 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 22 1 0 0 0 0 2 44 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 36 1 0 0 0 0 5 19 1 0 0 0 0 5 22 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 30 1 0 0 0 0 15 20 2 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 21 2 0 0 0 0 18 35 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15819083 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 55 33 12 35 7 29 21 37 72 38 52 45 48 85 16 17 14 58 92 11 64 61 63 57 69 26 30 78 18 15 22 43 46 65 86 10 59 27 47 81 36 51 40 9 75 50 28 24 4 80 62 34 32 13 90 3 67 70 60 5 8 2 44 74 66 84 31 39 68 89 6 76 25 91 20 79 54 73 71 56 19 53 83 23 77 82 41 42 87 49 88 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.57 10 0.2 11 -0.18 12 0.03 14 -0.29 15 -0.15 16 0.27 17 -0.3 18 -0.15 19 0.57 2 -0.68 20 -0.15 21 -0.15 22 0.58 3 -0.81 30 0.15 34 0.15 35 0.15 36 0.27 37 0.15 38 0.15 39 0.37 4 0.03 44 0.4 5 -0.73 6 0.41 7 -0.17 8 0.18 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 cation 1 4 cation 1 4 donor 1 5 donor 5 4 11 13 15 17 rings 6 12 13 15 18 20 21 rings 6 3 6 7 9 10 14 rings 6 6 7 8 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00F1614B00000001 > <PUBCHEM_MMFF94_ENERGY> 51.1295 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.111 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18340483383678589203 10411042 1 17762057640593037626 10693767 8 18058733477564236734 10763959 59 17894343367896497365 10967382 1 18410292489412054018 1100329 8 18411134753789377346 11045977 3 17967541172534803611 11578080 2 17415827248838925656 11796584 16 13398623944730689381 12011746 2 18409736127785659614 12236239 1 17775564217621517033 12403259 415 18040992917325937309 12403260 363 18339638945478498553 12592029 89 18335138644259560659 12730499 353 18261118469431913923 12788726 201 17632312167316649377 12838862 33 18338499907836565536 13140716 1 18337385067385711602 13167372 99 18270687459358252153 13533116 47 17917993837339822746 13540713 5 18120080930915134242 13583140 156 16951383516659254465 13785724 45 17763748689159903275 13836976 161 18411700976022289198 14178342 30 17978493554320341968 14464042 87 17917436388928772105 14790565 3 18412828006059392333 15196674 1 18338517542212478194 15475509 35 16515959272898280848 16728300 4 17245805088860020674 16945 1 18340778074443613034 17980427 23 17914303962511641202 20028762 73 18201994404765185191 20157964 124 18409727353283375373 20645477 70 18411419479850251798 21033648 144 18261947544254542149 21033648 29 17240470404375467437 21033650 10 16557374615931468656 21054139 6 18201987851304299031 21197605 99 18265342870848549827 21236236 1 18340205306316798519 21267235 1 18337959974449190754 21307412 95 17844275993972332118 221357 26 18335134259119251621 23227448 37 18339078301716800127 23402539 116 18131345306960731973 23557571 272 16805603604203393821 23558518 356 17827918756653080298 23559900 14 18201438121491842256 238 59 17684603767896521620 3178227 256 18334867081982726378 335352 9 18410856564784180734 34934 24 18339076099105289832 350125 39 18409450254361900725 42630746 31 18342460301031848471 474 4 18413109442144170075 495365 180 17489015063726686232 5104073 3 18335699502553054362 7832392 63 18339077211496518654 8272917 22 18341899554037875919 9709674 26 18340209716952780118 9999458 23 18186522103224876974 > <PUBCHEM_SHAPE_MULTIPOLES> 446.65 11.92 3.05 0.79 15.82 1.17 -0.01 -5.42 0.35 -2.2 -0.43 0.72 -0.05 -0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 981.072 > <PUBCHEM_SHAPE_VOLUME> 241.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3687: Lysergic acid hydroxyethylamide