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Showing structure for T3D0967: Fenethacarb
34810 -OEChem-10171907373D 32 32 0 0 0 0 0 0 0999 V2000 1.7314 0.0003 1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 -0.0019 -1.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.0004 0.2725 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 1.2081 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6518 -1.2079 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3352 0.0001 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 2.4997 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 -2.4996 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2855 1.2081 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 -1.2077 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 0.0002 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 3.0016 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3833 -3.0023 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 0.0003 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9926 0.0005 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 0.0001 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4171 2.3876 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9337 3.2614 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9336 -3.2609 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 -2.3872 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2528 2.1467 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 -2.1462 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 3.1669 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9273 3.9489 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 2.2817 -1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8662 -2.2828 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9271 -3.9496 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 -3.1678 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1162 0.0002 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 0.8868 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 0.0099 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5927 -0.8957 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 29 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 34810 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 48 56 66 37 62 30 46 83 69 19 43 42 53 77 64 39 73 51 85 9 52 84 81 4 71 82 38 35 5 72 58 32 76 31 47 8 6 57 23 67 21 50 10 41 59 20 54 44 36 25 61 86 29 65 17 78 45 14 68 11 7 28 34 79 15 3 24 75 18 74 33 13 27 80 26 55 70 16 63 22 12 49 60 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.23 10 -0.15 11 0.08 14 0.78 15 0.3 16 0.15 2 -0.57 21 0.15 22 0.15 29 0.37 3 -0.73 4 -0.14 5 -0.14 6 -0.15 7 0.14 8 0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 12 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 donor 6 4 5 6 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 000087FA00000001 > <PUBCHEM_MMFF94_ENERGY> 31.1485 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.372 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17688586061815990809 12138202 97 18342173306700175206 12500047 106 18339077073830698868 12555020 224 17982736268854685142 14508225 48 18267293421228150237 14614273 12 18411989035363277483 15502708 8 18411981377431151539 15669948 3 18408599249594209922 15775835 57 17969508112890244616 16945 1 18410562994762670723 17134986 127 17830170212510672693 1741750 31 18266178322926933472 17539 30 18341037614658365999 18534176 82 18202565047030893640 19141452 34 17702675495973101455 20524608 308 18340771455128831178 20645476 183 18262518074587753113 20645477 56 18338525144531556032 20645477 70 17042867562007078823 20671657 53 17980758565153255815 20711985 344 18337096960631531163 20871998 22 17910390924671098971 20871999 31 18343013368212982117 21061003 4 16773806943050526058 21339142 126 18411142467297420275 21339142 51 18272653428813220480 21426921 1 18410295826253489912 21524375 3 18044093454100816473 22620623 9 18272650168679497599 23402539 116 18335137652412141702 23419403 2 17201618164311559953 23557571 272 18201166507127235148 23559900 14 18200875055621926154 2748010 2 18122630444591507875 298252 57 18116151056618000425 3071541 12 17114947691389463073 3071541 250 17831023786032219011 4175511 318 18412548678186658228 458136 41 17837498449452855609 559249 180 18191302672730531402 57262259 84 18340196505569678207 573450 72 18261382331291101898 6049 1 17988638653341073536 633830 44 17023199180381275274 7615 1 17749372768479619440 81228 2 18338510949927990907 88987 49 18266157501162541256 > <PUBCHEM_SHAPE_MULTIPOLES> 291.97 6.39 3.16 1.11 10.92 0 0.27 0 1.77 -5.2 1.23 -0.11 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 591.315 > <PUBCHEM_SHAPE_VOLUME> 170.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0967: Fenethacarb