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Showing structure for FDB005180 (3,6-Undecadienal)
5367531 -OEChem-09042103383D 30 29 0 0 0 0 0 0 0999 V2000 6.4519 -0.8370 0.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0751 0.4979 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -0.4513 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 0.1732 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5555 -0.1096 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5915 1.1192 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6317 -1.0756 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7406 0.8102 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 0.4396 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 0.1494 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1719 -0.2195 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 -0.4964 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3399 1.5183 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0348 0.5045 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9215 -1.4761 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2684 -0.4326 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 -0.8582 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7035 0.2071 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4927 -0.1435 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8397 0.9119 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 2.1547 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 1.0539 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3908 -2.1034 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7400 -1.0417 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5966 -0.8142 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 0.9117 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7502 0.3457 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1653 0.2429 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1567 -0.3264 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4253 -0.3798 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5367531 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 42 3 47 39 31 48 50 11 28 35 45 19 13 43 23 26 4 49 21 33 14 44 36 25 8 20 30 34 40 22 5 29 7 2 32 16 46 18 6 10 12 38 24 37 9 17 15 41 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.57 10 -0.15 11 -0.14 12 0.5 26 0.15 27 0.15 28 0.15 29 0.15 30 0.06 6 0.14 8 -0.29 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 7 hydrophobe 3 2 3 5 hydrophobe 3 4 6 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0051E6EB00000001 > <PUBCHEM_MMFF94_ENERGY> 1.8783 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.309 > <PUBCHEM_SHAPE_FINGERPRINT> 100836 57 10159696906374077560 10354089 29 13830132793483611386 114248 4 15068341215527462844 117890 112 11167947956896170123 12714333 28 11241969282711313277 13288520 33 18334858316666585733 13964095 4 17531240639792297693 1420 363 18273497870722384638 14729087 3 12463579452729334747 15048467 5 9439406826407561003 15242439 84 14779270825440517565 15501527 16 9943807790092415925 15690457 1 17917705847351801415 17834072 8 15936411151973415515 17834076 25 18410293609686374759 187816 3 15502376720584759197 20281389 69 10879994644805866106 20526848 3 9367351448567820863 20605781 2 9151174250826327369 20645477 56 9079114453860709665 20645477 70 14274004491019076208 20735858 18 16559033805264161071 20767249 13 18410012139126048141 20767249 213 10447926174324045543 21130983 4 11095883782557037546 22224240 67 16056873637375484358 23035841 295 18334294266605541763 23402539 116 18187081724177983789 23402655 69 12540691526709042145 351380 3 18408037416205847099 42788 4 18410575089142870413 > <PUBCHEM_SHAPE_MULTIPOLES> 241.09 17.25 1 0.7 1.83 0.03 0.01 -8.21 -0.91 0.25 0 -0.04 0.01 -0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 441.156 > <PUBCHEM_SHAPE_VOLUME> 152.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB005180 (3,6-Undecadienal)