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Showing structure for T3D4522: Oryzalin
29393 -OEChem-10201909243D 41 41 0 0 0 0 0 0 0999 V2000 4.1046 -0.1213 -0.2927 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5029 -1.4328 -0.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 1.0790 -0.9638 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 3.5104 -0.4072 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1502 -3.4958 0.0985 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5887 2.5227 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 -2.3793 0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8407 0.0775 -0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 2.4784 -0.3067 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4883 -2.4188 0.0469 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4937 -0.0135 1.3675 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 0.0259 -1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5459 0.1901 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 0.0307 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 -0.3407 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5653 0.3065 2.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 1.2112 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 -1.1973 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 -0.0630 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 1.1646 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 -1.2439 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9347 -0.3637 -2.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2602 0.4732 3.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1916 -0.7188 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 0.9852 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 1.0790 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 -0.6807 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1359 -1.3277 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 0.3822 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -0.5858 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 1.1726 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2898 2.0748 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 -2.1906 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9458 0.6173 -2.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 -1.0988 -3.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9657 -0.6308 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8739 1.3796 3.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9075 -0.3833 3.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5214 0.5506 4.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9155 0.8612 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -0.8554 1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 22 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 23 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M CHG 4 4 -1 5 -1 9 1 10 1 M END > <PUBCHEM_COMPOUND_CID> 29393 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 1.45 10 0.91 11 -0.98 12 0.37 13 0.37 14 0.1 17 0.13 18 0.13 19 -0.01 2 -0.65 20 -0.15 21 -0.15 3 -0.65 32 0.15 33 0.15 4 -0.52 40 0.42 41 0.42 5 -0.52 6 -0.52 7 -0.52 8 -0.84 9 0.91 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 11 donor 1 2 acceptor 1 22 hydrophobe 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 1 8 cation 6 14 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000072D100000001 > <PUBCHEM_MMFF94_ENERGY> 81.4901 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.153 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17988924509521775784 10693767 8 18129358476396368871 10967382 1 18409448094219730158 11680986 33 18053094313777957108 12236239 1 17918276442051064391 12553582 1 18337968864978720108 12592029 89 18186793656453048923 13140716 1 18265335191214045466 13583140 156 16950287338448521444 13911987 19 18261679250221109918 13965767 371 16837458556125376185 14787075 74 17344892208569639761 14790565 3 18337964406460405693 15309172 13 18338253578096943466 16752209 62 18334854962096609116 16945 1 18409174303007960294 17349148 13 18131356344509698526 17492 54 18335127713847094391 19010151 120 18343860022067493437 200 152 17775280590850464623 20510252 161 18342174411108540280 21029758 11 18341041995150844773 229495 10 17838633162336729601 2334 1 17977107087073665902 23402539 116 18342729702522953669 23419403 2 17556283300825178235 23493267 7 16950566553792496920 23557571 272 14620533211010476017 23558518 356 17610613120753425312 23559900 14 18339923827134447404 2748010 2 18050850215098888724 3286 77 17060331912469647250 81228 2 18269838786552314522 > <PUBCHEM_SHAPE_MULTIPOLES> 422.04 7.65 2.73 2.11 4.26 0 -2.3 1.11 3.16 0.08 0.31 -2.96 -0.58 -0.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 859.372 > <PUBCHEM_SHAPE_VOLUME> 246.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4522: Oryzalin