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Showing structure for T3D3006: Phenobarbital
4763 -OEChem-09042101253D 29 30 0 0 0 0 0 0 0999 V2000 0.5748 -0.7675 2.3648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -0.5584 -2.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 2.0226 0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 0.6435 1.2016 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 0.7435 -1.1394 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 -0.6356 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 -2.1663 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 -0.0646 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 -0.2821 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 -0.1696 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -2.7996 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 1.3134 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2575 -0.9212 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 1.1980 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 1.8435 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5475 -0.3909 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7337 0.9915 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 -2.5140 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -2.5901 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1124 -2.4907 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0642 -2.5827 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 -3.8896 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 0.9262 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 1.1006 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 1.9965 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2124 -2.0025 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7753 2.9198 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4082 -1.0529 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7382 1.4042 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 14 2 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 13 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4763 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.57 10 0.57 12 -0.15 13 -0.15 14 0.69 15 -0.15 16 -0.15 17 -0.15 2 -0.57 23 0.37 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 4 -0.49 5 -0.49 6 0.27 8 -0.14 9 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 4 5 6 9 10 14 rings 6 8 12 13 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0000129B00000001 > <PUBCHEM_MMFF94_ENERGY> 53.9097 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.638 > <PUBCHEM_SHAPE_FINGERPRINT> 107287 299 17632297873976009325 10863032 1 18412265051383761814 10922049 32 18411422851457614288 10948715 1 18339080501030036712 11578080 2 16446146774341020822 12326174 3 16916495939822409743 12423570 1 14499845368415962278 12491281 212 18189056567510119832 13132413 78 17622163468933416490 13134695 92 16983749681527045115 14648413 74 18193840336422979083 14787075 74 17029379792216206403 14817 1 8463916077064642058 15557651 10 17559947882463891698 15775835 57 18187363263537109617 16945 1 18194683893511241277 18186145 218 17916886684590706764 20511035 2 17699825359663812399 21069387 34 11747500617723026401 21501502 16 18200591385341764691 21524375 3 18187363289538885536 23402539 116 18198053883776100652 23419403 2 12909503882016243814 23559900 14 18195799679218767531 25 1 16916798408482997897 2748010 2 18263090933442215607 305870 269 18409166606152343702 430814 3 18336534010588347856 7364860 26 18267304239992318591 81228 2 17122237955665860762 > <PUBCHEM_SHAPE_MULTIPOLES> 322.28 4.83 2.23 1.46 3.26 0.7 -0.03 -2.35 0.11 -1.21 -0.01 -0.85 0.23 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 697.288 > <PUBCHEM_SHAPE_VOLUME> 175.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3006: Phenobarbital