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Showing structure for CHEM045086: 2-(octyloxy)benzoic acid
20082775 -OEChem-10101916093D 40 40 0 0 0 0 0 0 0999 V2000 -1.3257 -1.0491 -0.8519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 2.9739 -0.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 1.5267 -1.8075 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -1.1521 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7284 -0.0286 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 -1.1412 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2304 -0.0831 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 -2.2945 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9785 1.0156 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 -2.2689 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 0.9439 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 -0.5367 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6193 0.8391 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 -1.4110 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7147 1.3404 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3627 -0.9097 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5864 0.4660 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7224 1.7692 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 -1.0706 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3668 -2.1177 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5679 -0.0863 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 0.9397 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 -0.1796 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 -1.2163 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4024 0.0235 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 -1.0637 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 -2.2153 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1347 -3.2530 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6070 1.9994 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7913 0.9217 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -3.1075 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 -2.3798 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 -0.0165 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9911 1.7388 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7018 1.0646 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1513 -2.4899 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9237 2.4058 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0465 -1.5904 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4422 0.8557 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 3.5939 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 18 1 0 0 0 0 2 40 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20082775 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 27 62 46 93 8 81 89 69 97 2 94 79 78 52 45 39 11 67 38 18 83 6 76 95 15 35 90 25 5 75 22 31 28 50 85 64 24 72 80 92 88 65 84 1 71 9 23 33 60 21 26 51 10 74 7 57 77 36 55 14 13 4 34 12 47 40 63 32 30 17 58 91 20 54 73 56 87 41 68 59 19 96 86 16 44 29 70 82 43 61 37 48 66 53 42 49 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.36 10 0.28 12 0.08 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.63 2 -0.65 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 40 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 18 anion 3 4 6 8 hydrophobe 3 5 7 9 hydrophobe 6 12 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0132705700000003 > <PUBCHEM_MMFF94_ENERGY> 37.2853 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.671 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 13542467570329744693 10803635 8 11600014232295936930 11132069 177 18262530199628745399 11315181 36 11674876689334429174 11595378 159 17895176797968333368 12035758 1 17677348087325395197 12363563 72 11746943048941867250 12596602 18 17095516310565868272 12892183 10 17822287934237577298 14341114 328 17603881004340377286 15163728 17 14834457376366592465 15183329 4 12103853337054662492 15501527 16 18272933838890989370 200 152 13190343473738723775 20281389 69 18342736352118784386 20645476 183 14189284929575650991 20645477 56 18272367599008664326 21652331 79 18410293588354164474 23198884 109 15698000742987872718 23403322 49 8070024467255467538 23559900 14 17827097116466925343 5104073 3 18263086517830973850 559249 180 8430326731054141851 57583515 52 9511463338050420394 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 13.95 2.51 1.11 29.27 0.28 -0.11 5.4 6.24 -1.33 -0.58 -0.73 0.24 0.91 > <PUBCHEM_SHAPE_SELFOVERLAP> 702.694 > <PUBCHEM_SHAPE_VOLUME> 209.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045086: 2-(octyloxy)benzoic acid
