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Showing structure for T3D4067: Convallatoxin
441852 -OEChem-10201908303D 81 86 0 1 0 0 0 0 0999 V2000 -4.0538 0.7510 1.3358 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2199 -0.5467 1.9381 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 0.0400 -0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 -3.4610 1.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4847 -0.1110 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9260 -0.8527 -1.0846 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6370 1.6680 1.4616 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 1.7784 -2.0717 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0938 2.8209 0.4459 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8497 0.4198 1.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2206 0.3807 0.2267 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8443 -0.0727 0.7867 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9329 -0.6895 -0.6434 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9017 -0.6815 -0.2882 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4625 -1.1690 0.3292 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1413 -0.0196 1.1476 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0326 0.1356 -1.3840 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9465 -1.2636 -1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6383 -1.7718 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1672 1.6129 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 1.0682 1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 0.6252 2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 1.5073 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 -1.6949 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 1.0737 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 -1.8580 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 -0.5995 -1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 0.5271 -0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1909 -2.3548 1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3336 0.3065 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4648 -0.6214 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6415 1.2562 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9601 0.1963 -1.2112 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0166 0.9968 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6145 1.5598 -0.9959 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3603 1.6030 0.3389 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5847 -0.8938 0.1853 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3234 0.4221 0.4663 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5346 -2.0880 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 -0.8492 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 0.1183 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2666 -0.3189 -2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 -0.5090 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 -2.0823 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0138 -2.1161 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 -2.6493 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 2.5497 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2551 1.6422 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9751 1.9236 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 1.4317 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0239 -0.0766 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6605 1.4831 2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0157 1.5496 -2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0467 2.3681 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 -2.1825 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 -2.4800 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 1.6425 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 1.7775 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0242 -2.5770 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2409 -1.5315 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7394 -2.4029 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7033 -1.0590 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 -0.1934 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 1.3613 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0405 0.0269 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4808 -2.1873 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 -0.8619 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8342 -0.6028 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2412 -1.6498 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0557 2.0857 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6183 0.1184 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 2.3776 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6465 1.5919 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 -1.0857 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1637 0.5575 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0120 1.8037 -2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 -3.0011 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0208 -2.2457 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3071 -1.9542 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6999 2.8701 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5768 -0.2244 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 65 1 0 0 0 0 2 16 1 0 0 0 0 2 67 1 0 0 0 0 3 28 1 0 0 0 0 3 33 1 0 0 0 0 4 29 2 0 0 0 0 5 31 1 0 0 0 0 5 34 1 0 0 0 0 6 33 1 0 0 0 0 6 37 1 0 0 0 0 7 34 2 0 0 0 0 8 35 1 0 0 0 0 8 76 1 0 0 0 0 9 36 1 0 0 0 0 9 80 1 0 0 0 0 10 38 1 0 0 0 0 10 81 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 29 1 0 0 0 0 16 22 1 0 0 0 0 16 25 1 0 0 0 0 17 23 1 0 0 0 0 17 30 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 34 1 0 0 0 0 32 70 1 0 0 0 0 33 35 1 0 0 0 0 33 71 1 0 0 0 0 35 36 1 0 0 0 0 35 72 1 0 0 0 0 36 38 1 0 0 0 0 36 73 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 441852 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 9 17 6 10 4 15 12 16 3 13 7 11 5 14 8 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.68 10 -0.68 11 0.28 15 0.06 16 0.28 17 0.14 2 -0.68 28 0.28 29 0.45 3 -0.56 30 -0.28 31 0.42 32 -0.14 33 0.56 34 0.71 35 0.28 36 0.28 37 0.28 38 0.28 4 -0.57 5 -0.43 6 -0.56 65 0.4 66 0.06 67 0.4 7 -0.57 70 0.15 76 0.4 8 -0.68 80 0.4 81 0.4 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 1 donor 1 10 acceptor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 11 13 17 20 23 rings 5 5 30 31 32 34 rings 6 11 12 13 14 18 19 rings 6 12 14 15 16 21 22 rings 6 15 16 24 25 27 28 rings 6 6 33 35 36 37 38 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 39 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 13 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 0006BDFC00000002 > <PUBCHEM_MMFF94_ENERGY> 133.7808 > <PUBCHEM_FEATURE_SELFOVERLAP> 101.799 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 14273458097726620148 10076449 9 14836404736224197569 10165383 225 18408324385104976015 10391435 84 12319442299378090836 10674148 151 17132115723627465923 11135926 11 18261103055132366439 11315181 36 14045741547944877207 11621639 179 16844730803799995977 12120059 9 14476953467922552044 12422481 6 11602811407373399114 12516196 113 11384115241335978478 12857493 111 15769772459417573337 13811026 1 18187366553571384730 14150023 79 17458626675111279754 14955137 171 8646481942968634982 15082195 135 17346325938275107800 15131766 46 13408800019383133726 15183329 4 18059862779047539164 15301273 46 10665225943061114288 15392192 104 12973894714760432104 15439362 3 16485263266125036640 1577012 14 17968382350632846006 15840311 113 18260831497187156452 18393751 57 17313107479273886911 18608769 82 18201999958874907623 19611394 137 16733564805201244505 20511986 3 18270950346127364446 21033648 29 17895474855713845428 21304304 249 11169914987514548753 23559900 14 17059763529092576553 23576562 1 17130977832605008325 3009799 131 16272207500707222326 335352 9 17060333029667754469 3633792 109 18341618114507535022 4093350 32 17749664095869058434 4098825 35 18408885101379887367 4149490 64 18335986385010583114 6081469 158 10880000142073588461 6523845 18 18186792591717260615 > <PUBCHEM_SHAPE_MULTIPOLES> 743.91 24.28 2.26 1.74 1.71 0.69 -0.12 -9.08 0.17 1.68 -0.24 0.38 -0.19 -1.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 1610.45 > <PUBCHEM_SHAPE_VOLUME> 402.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4067: Convallatoxin