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Showing structure for #
5318393 -OEChem-09032120213D 48 47 0 0 0 0 0 0 0999 V2000 6.5291 -3.1886 -0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4289 -1.6227 1.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1523 0.3819 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 0.7485 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8197 -0.8955 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 1.9838 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0592 -1.2994 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 2.3391 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 1.5641 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7132 -2.5907 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 0.2623 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 2.1516 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -0.2616 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 3.5307 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8173 3.4491 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9791 -2.9047 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8526 -1.5532 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9998 -2.0947 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8628 1.2149 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9128 0.2552 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 0.9207 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 -0.1038 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0936 -1.7174 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0998 -0.7571 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 2.8381 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 1.8057 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 -1.4179 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 -0.4825 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 2.5676 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 1.4635 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 1.3879 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 2.3143 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0082 -3.4242 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9625 -2.4970 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 0.4288 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -0.5030 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6753 2.3364 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 1.4100 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 -0.4351 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 0.5045 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 4.5124 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 4.3646 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 -2.3242 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.3662 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7165 -2.1028 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4303 -3.8322 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7601 -3.0305 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2874 -3.5545 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 48 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5318393 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 112 105 33 25 96 47 28 98 16 107 53 30 31 6 60 115 73 67 90 104 23 50 71 20 88 77 75 17 29 57 11 72 10 35 97 61 54 66 76 7 70 101 38 113 12 3 49 9 109 46 110 8 5 92 84 36 106 116 13 48 42 44 95 32 111 91 103 86 59 74 64 69 22 15 87 14 2 65 62 89 85 63 80 102 94 21 55 26 43 51 83 56 4 58 79 27 40 93 100 45 34 18 78 39 68 19 41 52 117 81 24 82 118 119 37 114 108 99 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 12 0.14 14 -0.29 15 -0.29 17 0.06 18 0.66 2 -0.57 41 0.15 42 0.15 48 0.5 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 3 1 2 18 anion 3 11 13 17 hydrophobe 3 9 12 15 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 005126F900000001 > <PUBCHEM_MMFF94_ENERGY> 2.6578 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.503 > <PUBCHEM_SHAPE_FINGERPRINT> 10066227 49 18195525016978697103 10693767 8 18267579303421847211 10753850 27 18260551095440975864 11088757 655 18409440376390274848 11761917 116 18267595624461674734 12166972 35 18040721376318113823 13533116 47 18196657513453626521 13828863 39 9367348115841692953 13885169 86 10231459839880902154 13955234 65 17768251567997692009 13968360 50 17974295618736648268 14251740 57 18412539942191627416 14344974 204 18196091037322389398 14429380 30 18408891719597741634 14671636 106 18339927022775069606 15019793 15 17763185044102560591 15342168 16 8430050724293784449 20028762 73 18412546483680565534 20621476 91 18337101260474069216 20843269 155 18263360300916895850 21344244 78 15338570448335528961 21360442 33 18194680591594286655 21585482 111 10447387405506935187 21585483 132 18268412711635037791 22864921 10 10879450403751534258 270888 7 9079115548855648637 2748736 6 9295004613898714323 3014063 24 18411699889443211247 406291 66 18410292506012532067 5104073 3 17846509162080749857 5718773 13 18410572890230469143 6712543 237 16128658514117904199 7808743 9 9511165327307572172 7970288 3 18410575071810358211 > <PUBCHEM_SHAPE_MULTIPOLES> 358.69 20.98 4.9 0.96 14.01 1.06 -0.04 -34.74 0.17 -1.7 0.14 -0.43 0.11 -1.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 657.17 > <PUBCHEM_SHAPE_VOLUME> 226.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE000751 (7Z-Hexadecenoic acid (cis-16:1n-9))
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3D Structure for EE000751 (7Z-Hexadecenoic acid (cis-16:1n-9))
×
5318393 -OEChem-09032120213D 48 47 0 0 0 0 0 0 0999 V2000 6.5291 -3.1886 -0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4289 -1.6227 1.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1523 0.3819 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 0.7485 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8197 -0.8955 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 1.9838 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0592 -1.2994 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 2.3391 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 1.5641 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7132 -2.5907 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 0.2623 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 2.1516 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -0.2616 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 3.5307 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8173 3.4491 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9791 -2.9047 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8526 -1.5532 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9998 -2.0947 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8628 1.2149 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9128 0.2552 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 0.9207 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 -0.1038 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0936 -1.7174 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0998 -0.7571 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 2.8381 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 1.8057 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 -1.4179 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 -0.4825 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 2.5676 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 1.4635 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 1.3879 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 2.3143 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0082 -3.4242 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9625 -2.4970 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 0.4288 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -0.5030 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6753 2.3364 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 1.4100 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 -0.4351 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 0.5045 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 4.5124 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 4.3646 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 -2.3242 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.3662 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7165 -2.1028 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4303 -3.8322 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7601 -3.0305 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2874 -3.5545 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 48 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5318393 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 112 105 33 25 96 47 28 98 16 107 53 30 31 6 60 115 73 67 90 104 23 50 71 20 88 77 75 17 29 57 11 72 10 35 97 61 54 66 76 7 70 101 38 113 12 3 49 9 109 46 110 8 5 92 84 36 106 116 13 48 42 44 95 32 111 91 103 86 59 74 64 69 22 15 87 14 2 65 62 89 85 63 80 102 94 21 55 26 43 51 83 56 4 58 79 27 40 93 100 45 34 18 78 39 68 19 41 52 117 81 24 82 118 119 37 114 108 99 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 12 0.14 14 -0.29 15 -0.29 17 0.06 18 0.66 2 -0.57 41 0.15 42 0.15 48 0.5 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 3 1 2 18 anion 3 11 13 17 hydrophobe 3 9 12 15 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 005126F900000001 > <PUBCHEM_MMFF94_ENERGY> 2.6578 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.503 > <PUBCHEM_SHAPE_FINGERPRINT> 10066227 49 18195525016978697103 10693767 8 18267579303421847211 10753850 27 18260551095440975864 11088757 655 18409440376390274848 11761917 116 18267595624461674734 12166972 35 18040721376318113823 13533116 47 18196657513453626521 13828863 39 9367348115841692953 13885169 86 10231459839880902154 13955234 65 17768251567997692009 13968360 50 17974295618736648268 14251740 57 18412539942191627416 14344974 204 18196091037322389398 14429380 30 18408891719597741634 14671636 106 18339927022775069606 15019793 15 17763185044102560591 15342168 16 8430050724293784449 20028762 73 18412546483680565534 20621476 91 18337101260474069216 20843269 155 18263360300916895850 21344244 78 15338570448335528961 21360442 33 18194680591594286655 21585482 111 10447387405506935187 21585483 132 18268412711635037791 22864921 10 10879450403751534258 270888 7 9079115548855648637 2748736 6 9295004613898714323 3014063 24 18411699889443211247 406291 66 18410292506012532067 5104073 3 17846509162080749857 5718773 13 18410572890230469143 6712543 237 16128658514117904199 7808743 9 9511165327307572172 7970288 3 18410575071810358211 > <PUBCHEM_SHAPE_MULTIPOLES> 358.69 20.98 4.9 0.96 14.01 1.06 -0.04 -34.74 0.17 -1.7 0.14 -0.43 0.11 -1.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 657.17 > <PUBCHEM_SHAPE_VOLUME> 226.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$