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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D1858: Pyrethrin II
6433155 -OEChem-10171908103D 55 56 0 1 0 0 0 0 0999 V2000 0.6257 -0.0114 -0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6137 -0.0831 -1.9577 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7235 -0.7120 -0.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4015 -1.9713 0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0320 2.7412 -0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 1.1129 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0433 0.3205 -0.4238 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7282 -0.1443 0.1297 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8940 1.0831 2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 2.4313 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 -0.4537 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5249 -0.0769 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5131 -0.0197 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8319 0.0558 -0.7561 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9221 1.3865 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1976 1.5153 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 -0.5040 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5662 -1.0215 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9005 0.3998 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 1.6810 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9794 -1.9616 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 0.2919 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 0.0485 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8255 -1.5933 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1720 -1.0081 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3252 -1.2274 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1414 -2.2793 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 0.7354 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -1.0100 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 0.0833 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7568 1.7510 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 1.4203 2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 3.2337 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 2.4806 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 2.6496 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 -1.5018 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 -0.4895 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4593 1.4156 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5793 1.7817 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0696 2.0676 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 1.6931 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 2.2158 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9384 -2.5535 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8778 -2.2632 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1117 -2.2182 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 1.2141 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0515 -0.5000 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5659 0.7962 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5804 -2.6063 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6821 -1.2322 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0881 -1.5877 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9671 -1.7488 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5349 -0.4965 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9945 -2.3943 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9825 -3.0407 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 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 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 36 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6433155 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 45 41 14 44 10 32 24 50 20 34 33 63 40 17 67 59 35 47 58 23 62 65 15 56 38 19 49 53 21 31 11 25 46 39 66 51 16 52 60 64 8 54 13 6 55 61 43 30 18 36 48 42 37 22 29 57 2 26 28 7 9 12 5 3 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.43 10 0.09 11 -0.19 12 0.72 13 -0.12 14 0.42 15 0.14 16 0.06 17 -0.28 18 0.71 19 -0.12 2 -0.57 20 0.49 21 0.14 22 0.28 23 -0.29 24 0.28 25 -0.15 26 -0.15 27 -0.3 28 0.1 29 0.1 3 -0.43 36 0.15 4 -0.57 48 0.15 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.19 7 -0.06 8 -0.1 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 15 hydrophobe 1 2 acceptor 1 27 hydrophobe 1 4 acceptor 1 5 acceptor 3 6 9 10 hydrophobe 5 14 16 17 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 5 > <PUBCHEM_CONFORMER_ID> 0062298300000001 > <PUBCHEM_MMFF94_ENERGY> 41.9737 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17060335254043874504 11135609 187 9295291642400209284 11135609 99 18336269032397028638 11315181 36 13695879098915882404 11456790 92 16415482661662555402 11638347 137 18272370884067860515 12166972 35 18187646933379570596 12236239 1 18201434796554327684 12592606 108 18408887309446875022 12838862 33 8790602555587880234 13073987 5 15984834670874384790 13533116 47 18333730208503039931 14251764 18 16443061681751526924 15183329 4 13479124701648769901 15461852 350 18260269624695565196 17492 89 18269557126675654223 21150785 3 12901543546432406638 21267235 1 18411138026649161844 21304304 249 18409450297633138958 21315763 28 18410572912000691773 21792934 111 18131062749826680729 21792961 116 18272365348857147509 22224240 67 18040149630983878530 23559900 14 18114463482204858361 23569917 315 18413395344969354399 3004659 81 18040149638845962129 335352 9 18333453149586289206 5104073 3 17345489097713550947 5385378 56 14405192738166986404 59682541 35 17560516317681510859 > <PUBCHEM_SHAPE_MULTIPOLES> 526.3 25.71 2.15 1.11 4.31 0.42 0.13 -18.09 0.64 0.84 0.11 -0.32 0.19 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 1083.98 > <PUBCHEM_SHAPE_VOLUME> 306.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1858: Pyrethrin II