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Showing structure for T3D0954: Decarbofuran
15279 -OEChem-10171907373D 28 29 0 1 0 0 0 0 0999 V2000 0.7495 -1.3410 -0.7773 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 0.5038 -0.9004 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 -0.0604 1.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 -0.3235 -0.4508 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 -1.9290 -0.3540 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0207 -0.8064 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 0.3443 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8371 -0.0255 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 -2.8049 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 1.6412 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 0.8729 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0322 2.1832 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 2.5651 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 0.0260 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6367 -0.8458 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -2.5668 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6888 -0.6652 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 -0.9784 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 -3.3001 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 -2.2175 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 -3.5712 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 1.9403 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 2.9215 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 3.5905 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6649 -0.2071 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 -0.1770 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3793 -0.9201 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8897 -1.8343 -0.0663 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 11 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 16 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 10 1 0 0 0 0 8 11 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 13 2 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15279 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 16 40 35 24 14 41 43 22 37 9 34 12 17 29 30 19 27 15 38 18 26 20 5 44 33 31 13 21 25 36 1 42 11 39 10 8 23 7 28 6 32 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.36 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 0.78 15 0.3 2 -0.23 22 0.15 23 0.15 24 0.15 25 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> 5 1 1 acceptor 1 3 acceptor 1 4 donor 5 1 5 6 7 8 rings 6 7 8 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 00003BAF00000002 > <PUBCHEM_MMFF94_ENERGY> 40.9432 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.472 > <PUBCHEM_SHAPE_FINGERPRINT> 10980938 120 18342457083869261077 11067466 332 18261398870640407244 11471102 22 18411422825313374744 13140716 1 18124303059412160904 14251717 144 18340203089517100719 14252887 29 18059581252151607766 15207287 21 17895464946743836867 15375462 189 18263937535340615451 15501101 241 18335703857739757613 15502708 68 18268142235319511145 15757776 16 18410855455928393430 16945 1 18412255130304713796 19049666 15 18187918431468512141 20201158 50 18260269633333108859 20645477 70 18342170081823528871 20871998 22 18129106623671187846 21501502 16 18265619775372979996 2255824 54 18340211902484108565 23728640 28 16462759123320695234 257057 1 18048588231701622682 2748010 2 18054774101779505156 31174 14 18411133641118177197 33824 294 18337388356908848771 54173680 148 17547572578836192494 581208 293 18339639057105281253 7364860 26 18343303703400879389 77492 1 17346313851667073925 81228 2 17334487212403853684 8272917 22 18340495559747408061 > <PUBCHEM_SHAPE_MULTIPOLES> 286.1 5.59 2.71 0.88 7.93 0.14 0.09 2.21 0.56 -2.36 0.53 0.11 0.13 0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 608.521 > <PUBCHEM_SHAPE_VOLUME> 159.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0954: Decarbofuran