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Showing structure for CHEM042807: nafoxidine
4416 -OEChem-10101914443D 63 67 0 0 0 0 0 0 0999 V2000 -3.0824 -1.4279 1.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6047 -3.0314 -0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4963 -0.8063 -0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6772 -1.9095 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8002 -0.6363 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0341 -1.6097 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7708 -0.7700 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4348 -1.0656 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0928 -1.1921 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 2.2920 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7978 1.5110 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 0.4102 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 1.7322 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 0.0281 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -0.4991 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 -0.0753 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 2.7498 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7021 -0.8285 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 -1.8916 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 -0.9835 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 -0.1391 1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 -0.4602 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5241 -2.2060 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 -2.7364 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9751 -0.5951 1.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 -0.9161 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 3.4044 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 3.0470 -1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 4.3641 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 4.0069 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 4.6654 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3485 -4.4317 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9063 -1.9406 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7085 -2.8820 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9966 -1.4244 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8947 0.3358 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9220 -1.0361 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5786 -2.5293 -1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7089 -1.2409 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0116 0.2132 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3736 -0.2397 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6285 -1.9689 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0818 -2.0394 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -0.2615 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 3.3430 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 2.2660 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 1.7508 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7519 1.8159 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7085 -0.4186 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.3480 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 0.1597 2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 -0.4193 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0262 -3.7974 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 -0.6452 2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 -1.2345 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 3.1804 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 2.5427 -2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2928 4.8768 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 4.2416 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5728 5.4126 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3197 -4.9366 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 -4.8062 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -4.6824 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 23 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 7 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 14 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 27 2 0 0 0 0 17 28 1 0 0 0 0 18 23 2 0 0 0 0 18 49 1 0 0 0 0 19 24 2 0 0 0 0 19 50 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 21 51 1 0 0 0 0 22 26 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4416 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 3 7 10 5 8 6 9 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.36 10 0.14 11 0.14 12 -0.06 13 -0.17 14 -0.14 15 0.03 16 0.03 17 0.03 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 0.28 4 0.27 49 0.15 5 0.27 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 8 0.27 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 4 5 6 7 rings 6 10 11 12 13 14 15 rings 6 14 15 18 19 23 24 rings 6 16 20 21 22 25 26 rings 6 17 27 28 29 30 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <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> 0000114000000001 > <PUBCHEM_MMFF94_ENERGY> 109.6684 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.622 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18338799993038393062 11115154 58 18409732833635512089 11386260 185 18261943168284286965 11578080 2 11747800793267328300 11720765 8 18341049730793555665 12107698 1 18341893022395146389 12166972 35 18201719587625528025 12342043 65 17171834619388412131 12645989 146 18411703179994899639 13140716 1 18122066400233913232 13835254 42 18343864394381787112 13911987 19 17683552867590147644 14068700 675 17988927769185923065 14294032 229 16700084598889007769 14400156 413 18334850666597447244 14681490 219 18334856087056235331 14725015 67 18261103046721663282 15183329 4 18410856577553317227 15419008 47 17894624856137366037 15420108 30 17403160991105205792 15629462 23 18265896865699700073 15927050 60 17470452829032502202 16992610 120 10159404480170325026 18335252 114 18337100255504222535 18365409 1 17903079932545830421 21033648 29 17387687452392686297 21133410 58 18409444799727905663 21478907 32 18337397045838860616 21703447 108 18336822014706581354 221357 26 18261107491701363373 22224240 67 10159695790020366107 23559900 14 18338233898994883771 249057 25 17917441955960176993 249057 3 18339080505699907719 3103668 31 18042682798247800213 4015057 19 18265617757466306259 4066623 53 18187365415400017580 4144715 1 17825397529620554987 437815 12 18335140882206274007 44317340 157 18122627417415212547 58902169 19 18272645793094500727 59521099 67 18129937988350357553 6004065 56 18338796822529758514 70251023 43 18337954494208162370 9658208 31 16660927806884060907 > <PUBCHEM_SHAPE_MULTIPOLES> 641.83 19.29 5.52 1.27 39.86 5.4 -0.19 -23.93 5.07 -6.79 0.83 1.31 0.25 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 1400.72 > <PUBCHEM_SHAPE_VOLUME> 350.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042807: nafoxidine
