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Quantitative metabolomics services for biomarker discovery and validation.
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Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for T3D4020: Colchicine
2833 -OEChem-03112018193D 54 56 0 1 0 0 0 0 0999 V2000 0.7383 -1.8890 -1.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 -1.9815 -1.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7566 -0.6869 0.7413 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1813 -1.9087 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5224 0.1332 -1.7091 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 4.6928 -0.2498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 2.3752 -0.4484 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 2.0580 0.5916 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1880 2.1262 1.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4736 0.8617 2.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 0.7792 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 0.0917 1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 -0.5758 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8857 -0.5074 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 -1.2678 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 0.0440 1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 0.9251 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 -1.6950 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7425 -1.3084 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -0.6551 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7632 -0.1094 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 3.6701 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9033 -1.9960 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9092 -1.3628 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 3.7148 -1.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 -1.1427 -2.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4007 -1.2488 -2.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 -1.7374 1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8878 -1.3994 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 2.8948 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 2.4218 2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 2.9376 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 1.1430 3.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 0.1999 2.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5809 1.6143 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1861 0.5581 2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 1.9323 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 -2.5850 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1322 -2.9185 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 3.1162 -2.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 3.3215 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 4.7474 -2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 -0.8061 -3.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -0.2782 -2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 -1.7851 -3.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 -1.6718 -3.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 -0.1895 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4021 -1.3495 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0312 -1.6978 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0849 -2.7101 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4328 -1.6228 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8884 -1.8422 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4002 -1.6707 2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0022 -0.3115 1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 26 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 24 1 0 0 0 0 4 29 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2833 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 34 14 15 26 16 28 22 30 33 9 11 8 17 18 5 23 24 10 32 31 4 27 6 7 13 29 19 20 3 21 2 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 0.03 14 -0.03 15 0.08 16 -0.15 17 -0.14 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.54 22 0.57 23 -0.15 24 0.09 25 0.06 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 5 -0.57 6 -0.57 7 -0.73 8 0.44 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 12 13 15 16 19 20 rings 7 11 14 17 18 21 23 24 rings 7 8 9 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00000B1100000001 > <PUBCHEM_MMFF94_ENERGY> 135.9658 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.78 > <PUBCHEM_SHAPE_FINGERPRINT> 11421498 54 16950838099242513737 11488393 25 17972050402721854945 11578080 2 16156479542402283725 12035758 1 18059564832344286891 12156800 1 16411868502549207193 12166972 35 17458065958471890238 12236239 1 16877939416979155115 12422481 6 17906132447570662576 12788726 201 18187936023606895274 13134695 92 17988637558029304945 133893 2 18045526310946520945 13544653 18 17846776286990935899 16114785 44 15232085710839510336 16945 1 18266177236542436938 17357779 13 18202273680649385771 1813 80 18411145731340371777 20600515 1 18412266146484423619 21033648 29 17916849280063573771 21285901 2 18129369419713653076 21304303 282 17469011407542163117 22182313 1 17344900829302530722 23402539 116 18337942390230484882 23419403 2 18200008733946504769 23557571 272 18267852896431904288 23559900 14 18191289663168609443 3298306 158 17830183754732903148 46194498 28 18190460648486170623 469060 322 18265634111936670643 6442390 28 17474956419796040729 6669772 16 17831308563781414516 7495541 125 18114748234705605843 81228 2 18053407429963243563 9981440 41 15218967913300182863 > <PUBCHEM_SHAPE_MULTIPOLES> 556.61 8.97 3.83 2.2 4.15 5.92 0.36 -8.42 -0.4 -0.75 1.25 -1.52 0.1 0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 1190.186 > <PUBCHEM_SHAPE_VOLUME> 305.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4020: Colchicine