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Showing structure for T3D0944: Carbofuran
2566 -OEChem-09042104023D 31 32 0 0 0 0 0 0 0999 V2000 0.7988 1.1247 0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -0.3237 0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 0.0732 -1.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5982 0.7696 0.4688 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 1.4652 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9196 0.1614 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 -0.8329 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -0.2215 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 2.2197 -1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 2.3780 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 -2.1918 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 -0.9312 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 -2.9288 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 -2.3021 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 0.1714 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6453 1.3688 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 -0.0166 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 0.1388 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8608 2.5360 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 1.5966 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 3.1072 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 2.6750 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 3.2829 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 1.8784 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7668 -2.6786 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6835 -3.9977 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3844 -2.8971 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6913 0.7895 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4351 1.2818 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7236 2.4225 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5843 0.8622 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 27 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 M END > <PUBCHEM_COMPOUND_CID> 2566 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 9 26 23 21 8 24 18 3 20 19 25 10 7 4 5 13 6 11 17 27 12 16 15 2 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.36 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.78 16 0.3 2 -0.23 25 0.15 26 0.15 27 0.15 28 0.37 3 -0.57 4 -0.73 5 0.28 6 0.14 7 -0.14 8 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 3 acceptor 1 4 donor 3 5 9 10 hydrophobe 5 1 5 6 7 8 rings 6 7 8 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 00000A0600000001 > <PUBCHEM_MMFF94_ENERGY> 47.2871 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.546 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18410855460297252766 11471102 20 18338516314094320727 12500047 106 18197216073707884800 12654215 9 18263365798036989614 12730499 353 18409456877786481715 13140716 1 18409443726101028682 13380536 305 18411704244534885002 14614273 12 17694509543182302210 15279308 100 18337681926682010268 16945 1 18342465820180907370 17134986 127 18263655102770853180 18186145 218 18343312469692998057 20511035 2 18267025136349323158 20606313 2 18265333910913202127 20645477 70 18270679741359575631 20820808 20 18342453742474142059 21041028 32 17980196379334293193 21524375 3 18262510532498593907 21639500 275 18339354180672656319 21947302 44 18334297543633803635 22289505 5 18046901572707482613 2334 1 18123758818288937954 23558518 356 18117836818254587298 25 1 18410294692039316863 2748010 2 18196106649100222282 3060560 45 18341050705333932750 350125 39 18193852650031328898 474 4 18335139795701075213 7364860 26 18270116803547049603 7832392 63 17694224361659514225 81228 2 17260194817996031090 8272917 22 18197786505599330487 84936 182 18131346406024318193 > <PUBCHEM_SHAPE_MULTIPOLES> 306.68 5.69 3.03 0.98 7.29 1.06 -0.12 -4.28 -0.32 -1.89 -0.18 -0.14 -0.39 0.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 651.798 > <PUBCHEM_SHAPE_VOLUME> 172.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0944: Carbofuran