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Showing structure for T3D3694: Elymoclavine
11051 -OEChem-03242318443D 37 40 0 1 0 0 0 0 0999 V2000 3.6759 -1.2081 2.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 1.0896 -1.1837 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.2322 1.2206 1.2153 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 0.9869 -0.9667 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4423 -0.5489 -1.0746 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3275 1.7237 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 -0.7577 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0997 1.3883 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 0.2020 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3549 -1.4188 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 0.3863 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 -0.9904 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 0.1008 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 2.0075 1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7934 -1.8539 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 2.4613 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 -1.8460 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -0.9835 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1374 -1.9596 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 1.4759 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 -0.8508 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4323 2.8080 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 1.4294 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0249 -2.4266 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1276 0.9809 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1004 0.2776 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 2.9293 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3559 -2.6348 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 2.4679 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6744 3.0569 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 2.9638 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1214 1.4371 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4041 -2.0027 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 -2.8277 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7991 -1.0736 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7158 -2.8217 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 -1.7833 2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 37 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 32 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 7 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 33 1 0 0 0 0 17 34 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> 11051 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 12 2 11 7 6 3 8 5 10 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.68 10 -0.29 11 0.41 12 -0.28 13 -0.15 14 -0.3 15 -0.15 16 0.27 17 0.42 18 -0.15 19 -0.15 2 -0.81 24 0.15 27 0.15 28 0.15 3 0.03 32 0.27 35 0.15 36 0.15 37 0.4 4 0.27 5 0.28 6 0.18 7 -0.14 8 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 cation 1 3 cation 1 3 donor 5 3 8 9 13 14 rings 6 2 4 5 10 11 12 rings 6 4 5 6 7 8 9 rings 6 7 9 13 15 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> 00002B2B00000001 > <PUBCHEM_MMFF94_ENERGY> 42.1752 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.962 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18412261744580801227 10759866 29 18336557121659772341 11132069 177 18059293163004122531 11578080 2 18192119733633074044 11582403 64 14425679078711677582 11725454 13 16197595582075765857 12202030 40 15936708002753730547 12251169 10 18269554944721186210 12382932 28 18130510721389017067 12553582 1 17843967176890864639 13009979 54 18413109446460281914 13140716 1 18341901748998129913 13221675 6 18057900210588977535 13296909 8 18059276678634907771 13538477 17 18342746216661799973 13583140 156 17822875129307745297 13965767 371 17333663673604329400 14178342 30 18270116786446821363 14787075 74 17256258557530602135 15375462 189 18267592484169862067 15669948 3 18059303161703688807 16752209 62 17988649601233549887 16945 1 18194693557319623797 17349148 13 18200582606323143045 17492 89 18410581681965896087 17804303 29 17700139798694355534 1813 80 17969792878260349214 20361792 2 17604147009040092518 20510252 161 17632030696908568921 20559304 39 18343023310993427670 20715895 44 18121777228254432229 21197605 99 12503245966747638030 21249577 28 18342746259743380557 21486144 27 14476965618037014751 21501502 16 18411990173629850645 21731516 1 17750230310134501418 22112679 90 18413672408950231012 22149856 69 17412495454610878489 22445834 79 18408326570668277662 2255824 54 18114471145053774894 2334 1 18058468525172881261 23388829 49 18341047505551258694 23419403 2 17693042626919211252 23463225 33 18411706477870101021 23557571 272 17418098723560403855 23559900 14 17702679752042261260 23598291 2 18335434438815244724 2748010 2 17187019591863025973 34934 24 17843685714561256557 394222 165 17972596860327867696 4072396 5 18272092648313740035 4340502 62 17605005886872844635 474 4 17898300647604623628 58807428 26 17984150253687456859 6992083 37 18193275195951847150 7097593 13 18267019445159258890 7615 1 18410855473050084613 77492 1 18409454703841991887 90316 7 18266171734478691376 9981440 41 17046557518924734292 > <PUBCHEM_SHAPE_MULTIPOLES> 375.18 6.38 2.51 1.46 0.44 0.43 0.38 -1.65 1.64 0.25 -0.02 1 0.02 -2.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 832.679 > <PUBCHEM_SHAPE_VOLUME> 200.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3694: Elymoclavine