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Showing structure for T3D4874: Ethoxyquin
3293 -OEChem-10042218323D 35 36 0 0 0 0 0 0 0999 V2000 3.3821 -0.3637 0.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9005 1.2989 -0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 0.4033 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6435 -1.0522 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 0.8542 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 -1.5048 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 -0.5199 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9715 0.7059 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7816 0.6933 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0653 -0.9115 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4486 1.7956 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 -2.9758 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 0.0378 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 1.3916 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3739 0.4929 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5514 -0.3456 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 2.2991 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 -1.7751 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8738 0.0839 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 1.7552 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4636 0.5253 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0959 1.7423 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6775 0.0708 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 0.5032 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 -1.9627 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 2.8603 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 -3.5789 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5853 -3.2532 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -3.2612 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 2.1647 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 1.0293 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 1.2138 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3376 0.2816 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 -0.9071 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -1.0812 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 10 25 1 0 0 0 0 11 14 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3293 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.36 10 -0.15 11 -0.15 12 0.14 13 0.08 14 -0.15 15 0.28 17 0.4 18 0.15 2 -0.87 25 0.15 26 0.15 3 0.51 30 0.15 4 -0.29 5 0.1 6 -0.17 7 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 cation 1 2 donor 3 3 8 9 hydrophobe 6 2 3 4 5 6 7 rings 6 5 7 10 11 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 00000CDD00000001 > <PUBCHEM_MMFF94_ENERGY> 54.4409 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.47 > <PUBCHEM_SHAPE_FINGERPRINT> 10756046 5 18118966029860393940 10967382 1 18410852122970468275 11132069 177 18409720790320301952 11458722 379 18410576171770171054 11680986 33 18126839628189661584 12403814 3 17530679905198125181 12555020 224 18412257316263986086 13140716 1 18339361997170380456 13221675 6 18408882940694806882 13380535 76 18341891883237120575 14115302 16 18335710463700087260 14790565 3 18338812104071357432 14911166 2 18411412908265601812 14993402 34 18410285904531019461 15099037 51 18410572885761155822 15196674 1 18339361971717041872 15309172 13 18409731742571120971 15375358 24 18202282515866670638 15415430 112 18335984254964422286 15536298 74 18270398425201923616 16945 1 18410566280196549473 17804303 29 18341615953289750016 17870717 6 18271261456003930054 18186145 218 18341324556722470225 200 152 16845853494722046382 20645476 183 17748825232673569923 20871999 31 18335134344965583606 21029758 11 18273207603958746832 21029758 27 18113909268225427677 21267235 1 18338806709528486955 21501502 16 18194403522383447141 23175994 123 17275392010148689832 2334 1 18049717722127187289 23402539 116 18131630058496517892 23402655 69 18268976619317855461 23493267 7 17458338611754605937 23559900 14 18342738551216094016 25 1 18190725454816189789 26918003 58 12391509797795258109 2748010 2 18123461945574779305 293599 30 18337674118247226417 34934 24 18336253609627709450 350125 39 18337115691263360195 3759504 43 17675925404159962707 4175511 318 18040147413999908647 5104073 3 18339359781557937512 54173680 148 18194120939268595243 74978 22 18339075020366924001 81228 2 17831007297784859547 8809292 202 18337392754786606906 9709674 26 18125996307181772618 > <PUBCHEM_SHAPE_MULTIPOLES> 318.42 8.33 2.03 0.86 8.88 1.24 0.14 -0.94 1.44 -0.97 -0.08 -0.62 -0.14 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 668.45 > <PUBCHEM_SHAPE_VOLUME> 181.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4874: Ethoxyquin