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Showing structure for T3D1010: Terbucarb
15967 -OEChem-10171907393D 47 47 0 0 0 0 0 0 0999 V2000 -1.1457 0.0331 -0.6971 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 0.0473 1.5506 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 0.0847 -0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 2.5146 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0771 -2.5070 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 1.1566 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 -1.2196 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 0.0034 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2036 1.1654 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 -1.2499 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 3.5586 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 2.9855 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 2.4872 -1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 -2.7166 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4513 -2.6343 -1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 -3.7297 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 -0.0574 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 -0.0900 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 0.0555 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 0.1126 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7735 2.0665 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7078 -2.1621 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 4.4897 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 3.8595 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8065 3.2058 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 2.3786 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 4.0131 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 2.9809 1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1284 3.5040 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 2.1770 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 1.8992 -2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3968 -3.7866 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 -2.3407 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 -2.2986 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -2.4962 -2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 -3.6307 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 -1.9132 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 -4.6700 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 -3.7554 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 -3.7645 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 -0.9196 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9199 -0.2066 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5670 0.8295 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5015 0.0754 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0587 -0.8334 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1673 0.9348 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 0.2493 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 19 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 44 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 9 17 2 0 0 0 0 9 21 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15967 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.23 10 -0.15 17 -0.14 18 0.14 19 0.78 2 -0.57 20 0.3 21 0.15 22 0.15 3 -0.73 4 0.14 44 0.37 5 0.14 6 -0.14 7 -0.14 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 donor 4 4 11 12 13 hydrophobe 4 5 14 15 16 hydrophobe 6 6 7 8 9 10 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00003E5F00000001 > <PUBCHEM_MMFF94_ENERGY> 92.694 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18197514925541987787 108634 29 17754446864497753221 10906281 52 18189636967905596001 10967382 1 18410291393578396938 1100329 8 18267304420586621560 11578080 2 16766707233398538241 12507560 14 18411136965333368897 13132413 78 18049725414846494868 13140716 1 18266731562491671786 13172582 1 18411135878743410248 14178342 30 18269852964328503579 14223421 5 17978508628895843419 14617773 55 17551514770118505790 14790565 3 18337966648612812084 15042514 8 18409440415098396962 15420108 30 17987230045875784655 16945 1 18333734610944569446 193761 8 17833266806700525628 19591789 44 18196937656795413526 20028762 73 18057041522332061991 20510252 161 18270108016687839344 20511035 2 17826530038901563393 20600515 1 18343022228894128256 20739085 24 18194705694929006785 20905425 154 17978793402560827542 21501502 16 17905325478558954031 22182313 1 18052528881845096414 23184049 59 18411699902306910297 2334 1 17977940512618965398 23419403 2 17608637319828205415 23558518 356 17329415160870079996 238 59 17902469884264838685 2748010 2 18051122606377978420 3060560 45 18412830200518668591 3250762 1 17617938032810100502 350125 39 17760935438393651641 484985 159 14642698046934641890 5845 1 12560918799960097845 589210 1 17762052542212532328 59554788 170 18198628731264036358 6443956 14 18264779757601344813 6992083 37 18340769363738208026 7832392 63 18123190366535190344 81228 2 17682982993373809169 > <PUBCHEM_SHAPE_MULTIPOLES> 394.87 4.71 4.48 1.19 1.52 0.21 -0.2 -0.15 2.03 -0.64 -1.12 0.33 -0.05 -0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 816.198 > <PUBCHEM_SHAPE_VOLUME> 228.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1010: Terbucarb