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Showing structure for T3D1014: Thiofanox
38235 -OEChem-10171906593D 32 31 0 0 0 0 0 0 0999 V2000 -1.2684 2.2973 -0.7793 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2561 0.2045 0.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 -1.5612 -0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -0.7237 0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 0.5096 0.1846 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -1.1199 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 -0.2158 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0081 -1.2741 1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 -0.4884 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 -2.5291 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 1.2271 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 3.8760 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 -0.3958 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8759 0.1933 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8218 -1.9966 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3765 -1.6208 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 -0.3303 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4647 -0.2804 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5249 0.4416 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 -1.1639 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 -3.1685 -0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 -2.4891 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 -3.0244 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0872 1.3110 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 1.5557 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 4.0986 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 3.8507 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 4.6728 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2327 1.4485 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.3169 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2961 0.8991 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0109 -0.8292 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 4 7 2 3 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 29 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 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 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 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 38235 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 74 41 78 66 38 67 50 63 55 46 68 45 58 36 56 69 62 57 52 72 65 61 53 40 31 27 59 17 5 76 64 43 73 39 34 49 70 20 54 75 15 18 9 71 26 44 47 8 60 77 37 6 23 14 25 33 51 22 21 7 19 29 35 48 24 30 12 42 32 16 11 28 13 10 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.46 11 0.29 12 0.23 13 0.78 14 0.3 2 -0.09 29 0.37 3 -0.57 4 -0.51 5 -0.73 6 0.06 7 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 12 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 4 6 8 9 10 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0000955B00000001 > <PUBCHEM_MMFF94_ENERGY> 28.6439 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.387 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17255965563710085757 10989021 7 18264213688905859952 11132069 177 18200588228467092242 12532896 13 18048036264169637181 12932764 1 17703783717767653850 17134986 127 17617091404472581845 1741750 31 18195242205179973728 20510252 161 18341612555907464953 20645477 56 18267307534517298624 20711985 344 18337094688562170089 20871998 184 18340495477973912581 20871999 31 18263347239868763743 21041028 32 18191037879274598273 21061003 4 18190467249676785795 21339142 126 18412262847917878418 21339142 51 18261949760336295223 21524375 3 17614844015864511997 2306618 200 18272933799724568184 23402539 116 18340760533022002255 23557571 272 18410579478810437420 23558518 356 18188781517641174618 23598294 1 18335976476398822232 2748010 2 18126011463952750198 58051976 100 18118406137955478398 7364860 26 17690278635465751853 81228 2 18334574607821876833 > <PUBCHEM_SHAPE_MULTIPOLES> 270.26 6.49 3.25 0.94 10.17 3.57 0.04 -1.62 0.02 -3.09 -0.24 -0.77 -0.09 0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 497.811 > <PUBCHEM_SHAPE_VOLUME> 174.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1014: Thiofanox